Entering Gaussian System, Link 0=/usr/apps/chemistry/gaussian/G03/pp5_e01/g03/g03 Input=input.com Output=input.log Initial command: /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1.exe /scratch/batch/425950/Gau-8521.inp -scrdir=/scratch/batch/425950/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1.exe PID= 8524. 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 6-Nov-2008 ****************************************** %chk=Ag10pyrRdFreq04.chk %nproc=64 Will use up to 64 processors via shared memory. %mem=7700MB ---------------------------------------------------------------------- #p b3lyp/lanl2dz pop=regular freq=(restart,raman) cphf=rdfreq Guess=TC heck ---------------------------------------------------------------------- 1/35=1,38=11000,84=1/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=11000,84=1/3; 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=5,96=-2/2; 8/6=4,10=90,11=11/1; 10/6=1,13=10,60=-2,72=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 1/38=11000,84=1/6(-6); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=11000,84=1/3; 99//99; Leave Link 1 at Thu Nov 6 03:56:18 2008, MaxMem= 1009254400 cpu: 15.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 0 NFrqRd= 1 LFDDif= 9 Restoring state from the checkpoint file "Ag10pyrRdFreq04.chk". Title: Ag10pyrRdFreq04 Route: #p b3lyp/lanl2dz pop=regular freq=raman cphf=rdfreq Guess=TChe ck NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 7 IXYZ=1 IStep= 2. Leave Link 106 at Thu Nov 6 03:56:19 2008, MaxMem= 1009254400 cpu: 11.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2101171912 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 6 03:56:19 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Thu Nov 6 03:56:27 2008, MaxMem= 1009254400 cpu: 311.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 6 03:56:27 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 6 03:56:28 2008, MaxMem= 1009254400 cpu: 9.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564672224 DIIS: error= 1.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564672224 IErMin= 1 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=1.22D-04 OVMax= 9.70D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 3.42D-06 CP: 1.00D+00 E= -1706.29564676340 Delta-E= -0.000000041158 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564676340 IErMin= 2 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D+00 0.898D+00 Coeff: 0.102D+00 0.898D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.95D-07 MaxDP=2.23D-05 DE=-4.12D-08 OVMax= 2.88D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.93D-07 CP: 1.00D+00 9.84D-01 E= -1706.29564676446 Delta-E= -0.000000001068 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564676446 IErMin= 3 ErrMin= 1.62D-06 ErrMax= 1.62D-06 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 2.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.466D+00 0.544D+00 Coeff: -0.102D-01 0.466D+00 0.544D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=1.11D-05 DE=-1.07D-09 OVMax= 2.48D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.24D-07 CP: 1.00D+00 1.02D+00 6.94D-01 E= -1706.29564676728 Delta-E= -0.000000002819 Rises=F Damp=F DIIS: error= 7.39D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564676728 IErMin= 4 ErrMin= 7.39D-07 ErrMax= 7.39D-07 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 1.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.846D-02 0.250D+00 0.329D+00 0.430D+00 Coeff: -0.846D-02 0.250D+00 0.329D+00 0.430D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.80D-06 DE=-2.82D-09 OVMax= 9.10D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 8.52D-08 CP: 1.00D+00 1.02D+00 7.09D-01 7.30D-01 E= -1706.29564676677 Delta-E= 0.000000000514 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.29564676728 IErMin= 5 ErrMin= 2.91D-07 ErrMax= 2.91D-07 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-02 0.731D-01 0.122D+00 0.285D+00 0.523D+00 Coeff: -0.384D-02 0.731D-01 0.122D+00 0.285D+00 0.523D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=1.17D-06 DE= 5.14D-10 OVMax= 5.16D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.98D-08 CP: 1.00D+00 1.02D+00 7.06D-01 7.84D-01 7.65D-01 E= -1706.29564676778 Delta-E= -0.000000001014 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564676778 IErMin= 6 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 4.19D-12 BMatP= 2.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-03-0.953D-02 0.726D-02 0.103D+00 0.362D+00 0.538D+00 Coeff: -0.481D-03-0.953D-02 0.726D-02 0.103D+00 0.362D+00 0.538D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=6.02D-07 DE=-1.01D-09 OVMax= 3.10D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 1.02D+00 7.17D-01 8.13D-01 8.93D-01 CP: 8.98D-01 E= -1706.29564676287 Delta-E= 0.000000004913 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29564676778 IErMin= 7 ErrMin= 2.52D-08 ErrMax= 2.52D-08 EMaxC= 1.00D-01 BMatC= 3.02D-13 BMatP= 4.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-03-0.190D-01-0.175D-01 0.100D-01 0.936D-01 0.256D+00 Coeff-Com: 0.676D+00 Coeff: 0.437D-03-0.190D-01-0.175D-01 0.100D-01 0.936D-01 0.256D+00 Coeff: 0.676D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=2.77D-07 DE= 4.91D-09 OVMax= 2.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.95D-09 CP: 1.00D+00 1.02D+00 7.22D-01 8.38D-01 9.16D-01 CP: 1.01D+00 1.15D+00 E= -1706.29564676328 Delta-E= -0.000000000410 Rises=F Damp=F DIIS: error= 2.11D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1706.29564676778 IErMin= 8 ErrMin= 2.11D-08 ErrMax= 2.11D-08 EMaxC= 1.00D-01 BMatC= 6.34D-14 BMatP= 3.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-03-0.841D-02-0.943D-02-0.898D-02-0.508D-02 0.399D-01 Coeff-Com: 0.339D+00 0.652D+00 Coeff: 0.291D-03-0.841D-02-0.943D-02-0.898D-02-0.508D-02 0.399D-01 Coeff: 0.339D+00 0.652D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.07D-09 MaxDP=1.49D-07 DE=-4.10D-10 OVMax= 1.19D-06 SCF Done: E(RB+HF-LYP) = -1706.29564676 A.U. after 8 cycles Convg = 0.5072D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514367302D+02 PE=-1.023191442025D+04 EE= 4.477857219564D+03 Leave Link 502 at Thu Nov 6 03:56:52 2008, MaxMem= 1009254400 cpu: 966.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12030594D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44873466D-01 Leave Link 801 at Thu Nov 6 03:56:53 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.60D+00 Max=1.00D+03 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.08D+02 Max=1.41D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.71D+02 Max=2.57D+04 LinEq1: Iter= 3 NonCon= 21 RMS=5.80D+03 Max=8.93D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.20D+04 Max=3.12D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.66D+04 Max=5.33D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.16D+05 Max=1.27D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.81D+05 Max=2.30D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.21D+05 Max=1.11D+07 LinEq1: Iter= 9 NonCon= 21 RMS=1.74D+05 Max=1.97D+07 LinEq1: Iter= 10 NonCon= 21 RMS=6.28D+05 Max=8.42D+07 LinEq1: Iter= 11 NonCon= 21 RMS=2.19D+06 Max=2.78D+08 LinEq1: Iter= 12 NonCon= 21 RMS=6.11D+06 Max=6.16D+08 LinEq1: Iter= 13 NonCon= 21 RMS=2.00D+07 Max=1.75D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.50D+07 Max=3.50D+09 LinEq1: Iter= 15 NonCon= 21 RMS=6.87D+07 Max=1.09D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.06D+08 Max=2.14D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.13D+08 Max=4.22D+10 LinEq1: Iter= 18 NonCon= 21 RMS=7.69D+08 Max=6.18D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.03D+09 Max=6.41D+10 LinEq1: Iter= 20 NonCon= 21 RMS=1.73D+09 Max=2.26D+11 LinEq1: Iter= 21 NonCon= 21 RMS=5.85D+09 Max=7.97D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.18D+09 Max=3.83D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.60D+09 Max=6.32D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.08D+10 Max=1.31D+12 LinEq1: Iter= 25 NonCon= 21 RMS=8.04D+09 Max=9.29D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.18D+09 Max=2.37D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.17D+09 Max=1.47D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.12D+09 Max=1.20D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.37D+09 Max=2.42D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.21D+09 Max=1.48D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.44D+09 Max=2.05D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.47D+09 Max=1.03D+11 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.65D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.13D+09 Max=8.82D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.37D+08 Max=7.03D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.37D+08 Max=9.11D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.79D+08 Max=5.58D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.39D+08 Max=3.19D+10 LinEq1: Iter= 39 NonCon= 18 RMS=3.44D+08 Max=3.16D+10 LinEq1: Iter= 40 NonCon= 18 RMS=3.52D+08 Max=3.10D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.51D+08 Max=2.50D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.79D+08 Max=1.31D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.68D+07 Max=5.76D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.40D+07 Max=5.64D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.72D+07 Max=3.62D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.98D+07 Max=2.66D+09 LinEq1: Iter= 47 NonCon= 18 RMS=1.82D+07 Max=1.86D+09 LinEq1: Iter= 48 NonCon= 17 RMS=1.44D+07 Max=1.06D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.10D+07 Max=1.17D+09 LinEq1: Iter= 50 NonCon= 16 RMS=6.78D+06 Max=7.51D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.15D+06 Max=3.85D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.40D+06 Max=2.38D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.82D+06 Max=3.70D+08 LinEq1: Iter= 54 NonCon= 12 RMS=1.98D+06 Max=1.13D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.22D+06 Max=7.06D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.09D+05 Max=6.56D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.74D+05 Max=2.14D+07 LinEq1: Iter= 58 NonCon= 11 RMS=2.88D+05 Max=1.20D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.35D+05 Max=8.44D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.09D+05 Max=6.86D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.43D+04 Max=2.95D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.68D+04 Max=3.16D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.64D+04 Max=1.43D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.41D+04 Max=2.20D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.36D+04 Max=1.50D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.92D+03 Max=6.54D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.19D+03 Max=3.04D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.34D+03 Max=2.81D+05 LinEq1: Iter= 69 NonCon= 9 RMS=2.86D+03 Max=1.84D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.09D+03 Max=9.98D+04 LinEq1: Iter= 71 NonCon= 9 RMS=9.09D+02 Max=4.37D+04 LinEq1: Iter= 72 NonCon= 9 RMS=3.92D+02 Max=4.08D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.17D+02 Max=2.51D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.59D+01 Max=5.39D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.32D+01 Max=1.79D+03 LinEq1: Iter= 76 NonCon= 9 RMS=8.35D+00 Max=7.02D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.46D+00 Max=1.81D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.53D+00 Max=1.08D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.53D-01 Max=3.63D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.52D-01 Max=1.65D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.21D-01 Max=9.97D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.91D-02 Max=3.09D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.54D-02 Max=1.51D+00 LinEq1: Iter= 84 NonCon= 8 RMS=7.38D-03 Max=6.52D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.10D-03 Max=2.60D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.16D-04 Max=5.78D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.43D-04 Max=2.47D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.19D-05 Max=5.05D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.50D-05 Max=1.72D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.10D-05 Max=5.67D-04 LinEq1: Iter= 91 NonCon= 6 RMS=3.69D-06 Max=2.79D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.16D-06 Max=6.95D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.46D-07 Max=3.69D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.67D-07 Max=1.11D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.09D-07 Max=5.67D-06 LinEq1: Iter= 96 NonCon= 6 RMS=4.24D-08 Max=2.91D-06 LinEq1: Iter= 97 NonCon= 6 RMS=1.45D-08 Max=9.22D-07 LinEq1: Iter= 98 NonCon= 3 RMS=5.72D-09 Max=4.05D-07 LinEq1: Iter= 99 NonCon= 2 RMS=2.52D-09 Max=2.14D-07 LinEq1: Iter=100 NonCon= 0 RMS=9.50D-10 Max=5.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707327D+03 2 -0.859904D-01 0.410420D+03 3 -0.574724D-01 0.813621D-01 0.377545D+03 Isotropic polarizability for W= 0.000000 498.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853887D+03 2 -0.128056D+00 0.452924D+03 3 -0.759513D-01 0.812303D-01 0.419296D+03 Isotropic polarizability for W= 0.058042 575.37 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979687D+03 2 -0.171121D+00 0.483379D+03 3 -0.103948D+00 0.805603D-01 0.449323D+03 Isotropic polarizability for W= 0.072323 637.46 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152200D+04 2 -0.490100D+00 0.541528D+03 3 -0.333673D+00 0.763098D-01 0.506908D+03 Isotropic polarizability for W= 0.088645 856.81 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267232D+05 2 0.129804D+02 0.860928D+03 3 0.708239D+01 0.121035D+00 0.818847D+03 Isotropic polarizability for W= 0.123144 -8347.82 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.195826D+03 2 0.279051D+01 0.252412D+04 3 0.100010D+01 0.128912D+01 0.191481D+04 Isotropic polarizability for W= 0.140195 1414.37 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644229D+03 2 0.251492D+01 -0.138421D+04 3 -0.349763D+00 -0.108883D+01 -0.511841D+03 Isotropic polarizability for W= 0.154452 -846.76 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707327D+03-0.859904D-01-0.574724D-01 2-0.859904D-01 0.410420D+03 0.813621D-01 3-0.574724D-01 0.813621D-01 0.377545D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853887D+03-0.128056D+00-0.759513D-01 2-0.128056D+00 0.452924D+03 0.812303D-01 3-0.759513D-01 0.812303D-01 0.419296D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979687D+03-0.171121D+00-0.103948D+00 2-0.171121D+00 0.483379D+03 0.805603D-01 3-0.103948D+00 0.805603D-01 0.449323D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152200D+04-0.490100D+00-0.333673D+00 2-0.490100D+00 0.541528D+03 0.763098D-01 3-0.333673D+00 0.763098D-01 0.506908D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267232D+05 0.129804D+02 0.708239D+01 2 0.129804D+02 0.860928D+03 0.121035D+00 3 0.708239D+01 0.121035D+00 0.818847D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.195826D+03 0.279051D+01 0.100010D+01 2 0.279051D+01 0.252412D+04 0.128912D+01 3 0.100010D+01 0.128912D+01 0.191481D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644229D+03 0.251492D+01-0.349763D+00 2 0.251492D+01-0.138421D+04-0.108883D+01 3-0.349763D+00-0.108883D+01-0.511841D+03 Leave Link 1002 at Thu Nov 6 05:26:52 2008, MaxMem= 1009254400 cpu: 262043.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37982 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60219 -3.60204 -3.60204 -3.60188 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58409 Alpha occ. eigenvalues -- -3.57531 -2.24283 -2.24225 -2.24224 -2.24223 Alpha occ. eigenvalues -- -2.24214 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24027 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23895 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23853 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22274 -2.22236 -2.22103 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84017 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50575 -0.46911 Alpha occ. eigenvalues -- -0.44383 -0.43230 -0.40197 -0.36733 -0.36611 Alpha occ. eigenvalues -- -0.36561 -0.36447 -0.36191 -0.36003 -0.35998 Alpha occ. eigenvalues -- -0.35595 -0.35493 -0.35489 -0.35439 -0.35392 Alpha occ. eigenvalues -- -0.35119 -0.35110 -0.34351 -0.34333 -0.33874 Alpha occ. eigenvalues -- -0.33867 -0.33767 -0.33416 -0.33268 -0.33267 Alpha occ. eigenvalues -- -0.33243 -0.32917 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31253 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30721 -0.30480 -0.30219 -0.30210 -0.30117 Alpha occ. eigenvalues -- -0.30044 -0.29909 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27572 -0.21900 -0.19405 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07514 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00669 0.00688 0.01462 0.01524 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09590 0.09779 0.09937 0.10016 0.10045 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11793 0.12094 0.12163 0.12187 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21074 0.21248 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24622 0.25630 Alpha virt. eigenvalues -- 0.25762 0.26110 0.27193 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28700 0.30052 0.30098 0.30795 0.31644 Alpha virt. eigenvalues -- 0.32061 0.32974 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37684 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45499 0.47382 Alpha virt. eigenvalues -- 0.53071 0.54772 0.55199 0.56760 0.56988 Alpha virt. eigenvalues -- 0.57158 0.57401 0.57994 0.58716 0.58769 Alpha virt. eigenvalues -- 0.59865 0.61029 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67063 0.67366 0.67414 0.67470 0.67742 Alpha virt. eigenvalues -- 0.67888 0.68721 0.71430 0.72306 0.72706 Alpha virt. eigenvalues -- 0.73491 0.74234 0.74249 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76653 0.76732 0.79799 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88179 0.89604 0.89611 0.90357 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94373 0.94879 0.94949 Alpha virt. eigenvalues -- 1.00587 1.00662 1.03043 1.04122 1.04561 Alpha virt. eigenvalues -- 1.06304 1.06546 1.08514 1.08744 1.08948 Alpha virt. eigenvalues -- 1.09589 1.12233 1.12373 1.12996 1.13199 Alpha virt. eigenvalues -- 1.13332 1.14215 1.19710 1.20963 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51883 1.59055 1.65497 Alpha virt. eigenvalues -- 1.67166 1.82779 1.83394 2.60547 2.81314 Alpha virt. eigenvalues -- 2.83672 3.42049 3.92801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658806 -0.008755 -0.001492 -0.001581 0.002761 0.089870 2 Ag -0.008755 18.957073 0.086088 0.085702 0.075579 -0.005504 3 Ag -0.001492 0.086088 18.628720 0.016842 0.051509 0.057852 4 Ag -0.001581 0.085702 0.016842 18.629499 0.051856 0.012705 5 Ag 0.002761 0.075579 0.051509 0.051856 18.628185 0.061003 6 Ag 0.089870 -0.005504 0.057852 0.012705 0.061003 18.632377 7 Ag 0.090203 -0.005440 0.012744 0.057737 0.060859 0.048113 8 Ag 0.089838 -0.005439 0.012751 0.057924 0.013088 0.017409 9 Ag 0.089883 -0.005629 0.057875 0.012714 0.013070 0.056890 10 Ag 0.002821 0.075972 0.051312 0.051619 0.018039 0.013075 11 N 0.055465 0.000022 0.000366 0.000375 -0.000586 -0.004410 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002344 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012401 -0.000001 -0.000022 -0.000298 0.000051 0.001940 16 C -0.002407 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012338 -0.000001 -0.000295 -0.000022 0.000048 -0.003258 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002381 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090203 0.089838 0.089883 0.002821 0.055465 -0.002352 2 Ag -0.005440 -0.005439 -0.005629 0.075972 0.000022 0.000002 3 Ag 0.012744 0.012751 0.057875 0.051312 0.000366 -0.000060 4 Ag 0.057737 0.057924 0.012714 0.051619 0.000375 -0.000124 5 Ag 0.060859 0.013088 0.013070 0.018039 -0.000586 0.000049 6 Ag 0.048113 0.017409 0.056890 0.013075 -0.004410 -0.002534 7 Ag 18.631981 0.056633 0.017394 0.013107 -0.004477 0.002289 8 Ag 0.056633 18.632242 0.048174 0.060823 -0.004323 0.002214 9 Ag 0.017394 0.048174 18.632836 0.060871 -0.004515 -0.002546 10 Ag 0.013107 0.060823 0.060871 18.627759 -0.000587 0.000047 11 N -0.004477 -0.004323 -0.004515 -0.000587 6.325451 0.462011 12 C 0.002289 0.002214 -0.002546 0.000047 0.462011 5.281212 13 C -0.002556 -0.002540 0.002286 0.000048 0.462044 -0.197098 14 C 0.000662 0.000681 -0.000635 -0.000021 -0.043333 0.452395 15 H -0.003242 -0.003282 0.001950 0.000047 -0.026621 0.328396 16 C -0.000635 -0.000621 0.000658 -0.000022 -0.043327 -0.028788 17 H 0.001950 0.001925 -0.003224 0.000051 -0.026614 0.006387 18 C 0.000011 0.000009 0.000011 0.000000 -0.035030 -0.076328 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002344 -0.002412 0.012401 -0.002407 0.012338 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001940 0.000671 -0.003258 0.000009 7 Ag -0.002556 0.000662 -0.003242 -0.000635 0.001950 0.000011 8 Ag -0.002540 0.000681 -0.003282 -0.000621 0.001925 0.000009 9 Ag 0.002286 -0.000635 0.001950 0.000658 -0.003224 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000051 0.000000 11 N 0.462044 -0.043333 -0.026621 -0.043327 -0.026614 -0.035030 12 C -0.197098 0.452395 0.328396 -0.028788 0.006387 -0.076328 13 C 5.281286 -0.028780 0.006385 0.452428 0.328400 -0.076347 14 C -0.028780 5.089212 -0.050687 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050687 0.482291 -0.000958 -0.000069 0.004414 16 C 0.452428 -0.057355 -0.000958 5.089152 -0.050680 0.527753 17 H 0.328400 -0.000958 -0.000069 -0.050680 0.482340 0.004416 18 C -0.076347 0.527751 0.004414 0.527753 0.004416 5.005404 19 H 0.000807 0.312891 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324390 19 20 21 1 Ag 0.002386 0.002381 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312891 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324390 19 H 0.473479 -0.000076 -0.001647 20 H -0.000076 0.473490 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084430 2 Ag -0.249670 3 Ag 0.025885 4 Ag 0.025062 5 Ag 0.024484 6 Ag 0.022344 7 Ag 0.022821 8 Ag 0.022650 9 Ag 0.022093 10 Ag 0.025036 11 N -0.118684 12 C -0.212093 13 C -0.212236 14 C -0.178829 15 H 0.245398 16 C -0.178800 17 H 0.245358 18 C -0.166428 19 H 0.238579 20 H 0.238573 21 H 0.242888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084430 2 Ag -0.249670 3 Ag 0.025885 4 Ag 0.025062 5 Ag 0.024484 6 Ag 0.022344 7 Ag 0.022821 8 Ag 0.022650 9 Ag 0.022093 10 Ag 0.025036 11 N -0.118684 12 C 0.033305 13 C 0.033122 14 C 0.059751 15 H 0.000000 16 C 0.059772 17 H 0.000000 18 C 0.076460 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12543.1165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6223 Y= -0.0016 Z= -0.0005 Tot= 9.6223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9021 YY= -226.3540 ZZ= -236.6848 XY= 0.0490 XZ= 0.0354 YZ= 0.0255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0782 YY= -11.3737 ZZ= -21.7045 XY= 0.0490 XZ= 0.0354 YZ= 0.0255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9028 YYY= -0.0204 ZZZ= 0.0647 XYY= 64.5365 XXY= -0.0239 XXZ= -0.0043 XZZ= 135.7783 YZZ= 0.0154 YYZ= 0.0087 XYZ= -0.1879 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.3149 YYYY= -2406.5057 ZZZZ= -2207.0561 XXXY= 0.9861 XXXZ= 0.8064 YYYX= -0.1610 YYYZ= -0.1037 ZZZX= -0.3306 ZZZY= -0.2872 XXYY= -2540.4026 XXZZ= -3001.1905 YYZZ= -782.7378 XXYZ= 1.2611 YYXZ= -0.0406 ZZXY= -0.1551 N-N= 3.261210117191D+03 E-N=-1.023191441914D+04 KE= 7.865514367302D+02 Exact polarizability: 707.327 -0.086 410.420 -0.057 0.081 377.545 Approx polarizability:1513.077 -0.1671091.943 -0.082 0.2241004.337 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 6 05:26:54 2008, MaxMem= 1009254400 cpu: 33.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 7 IXYZ=2 IStep= 1. Leave Link 106 at Thu Nov 6 05:26:54 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.3388851468 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 6 05:26:55 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Thu Nov 6 05:27:02 2008, MaxMem= 1009254400 cpu: 238.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 6 05:27:02 2008, MaxMem= 1009254400 cpu: 4.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 6 05:27:03 2008, MaxMem= 1009254400 cpu: 12.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564660140 DIIS: error= 1.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564660140 IErMin= 1 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=1.22D-04 OVMax= 9.70D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 3.42D-06 CP: 1.00D+00 E= -1706.29564663961 Delta-E= -0.000000038207 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564663961 IErMin= 2 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D+00 0.897D+00 Coeff: 0.103D+00 0.897D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.95D-07 MaxDP=2.23D-05 DE=-3.82D-08 OVMax= 2.88D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.93D-07 CP: 1.00D+00 9.84D-01 E= -1706.29564664065 Delta-E= -0.000000001048 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564664065 IErMin= 3 ErrMin= 1.63D-06 ErrMax= 1.63D-06 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.466D+00 0.544D+00 Coeff: -0.101D-01 0.466D+00 0.544D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=1.11D-05 DE=-1.05D-09 OVMax= 2.46D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.25D-07 CP: 1.00D+00 1.02D+00 6.95D-01 E= -1706.29564664187 Delta-E= -0.000000001219 Rises=F Damp=F DIIS: error= 7.52D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564664187 IErMin= 4 ErrMin= 7.52D-07 ErrMax= 7.52D-07 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-02 0.251D+00 0.331D+00 0.427D+00 Coeff: -0.851D-02 0.251D+00 0.331D+00 0.427D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=3.68D-06 DE=-1.22D-09 OVMax= 9.08D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 8.64D-08 CP: 1.00D+00 1.02D+00 7.09D-01 7.25D-01 E= -1706.29564664285 Delta-E= -0.000000000976 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564664285 IErMin= 5 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 1.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-02 0.740D-01 0.123D+00 0.284D+00 0.523D+00 Coeff: -0.386D-02 0.740D-01 0.123D+00 0.284D+00 0.523D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=1.28D-06 DE=-9.76D-10 OVMax= 5.20D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.96D-08 CP: 1.00D+00 1.02D+00 7.07D-01 7.78D-01 7.66D-01 E= -1706.29564664175 Delta-E= 0.000000001102 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564664285 IErMin= 6 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 4.19D-12 BMatP= 2.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-03-0.920D-02 0.772D-02 0.102D+00 0.360D+00 0.539D+00 Coeff: -0.499D-03-0.920D-02 0.772D-02 0.102D+00 0.360D+00 0.539D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=5.90D-07 DE= 1.10D-09 OVMax= 3.10D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 1.02D+00 7.17D-01 8.07D-01 8.92D-01 CP: 9.04D-01 E= -1706.29564664731 Delta-E= -0.000000005565 Rises=F Damp=F DIIS: error= 2.32D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564664731 IErMin= 7 ErrMin= 2.32D-08 ErrMax= 2.32D-08 EMaxC= 1.00D-01 BMatC= 2.95D-13 BMatP= 4.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-03-0.190D-01-0.176D-01 0.940D-02 0.935D-01 0.254D+00 Coeff-Com: 0.679D+00 Coeff: 0.441D-03-0.190D-01-0.176D-01 0.940D-02 0.935D-01 0.254D+00 Coeff: 0.679D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=2.97D-07 DE=-5.57D-09 OVMax= 2.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.10D-09 CP: 1.00D+00 1.02D+00 7.23D-01 8.32D-01 9.15D-01 CP: 1.01D+00 1.15D+00 E= -1706.29564664615 Delta-E= 0.000000001165 Rises=F Damp=F DIIS: error= 1.59D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564664731 IErMin= 8 ErrMin= 1.59D-08 ErrMax= 1.59D-08 EMaxC= 1.00D-01 BMatC= 5.78D-14 BMatP= 2.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-03-0.788D-02-0.890D-02-0.950D-02-0.855D-02 0.303D-01 Coeff-Com: 0.324D+00 0.680D+00 Coeff: 0.276D-03-0.788D-02-0.890D-02-0.950D-02-0.855D-02 0.303D-01 Coeff: 0.324D+00 0.680D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.39D-09 MaxDP=1.77D-07 DE= 1.17D-09 OVMax= 1.24D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.00D-09 CP: 1.00D+00 1.02D+00 7.23D-01 8.39D-01 9.42D-01 CP: 1.07D+00 1.31D+00 1.15D+00 E= -1706.29564664788 Delta-E= -0.000000001729 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29564664788 IErMin= 9 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 3.40D-14 BMatP= 5.78D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.592D-04 0.527D-03-0.454D-03-0.802D-02-0.304D-01-0.565D-01 Coeff-Com: -0.133D-03 0.501D+00 0.594D+00 Coeff: 0.592D-04 0.527D-03-0.454D-03-0.802D-02-0.304D-01-0.565D-01 Coeff: -0.133D-03 0.501D+00 0.594D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.23D-09 MaxDP=1.01D-07 DE=-1.73D-09 OVMax= 6.88D-07 SCF Done: E(RB+HF-LYP) = -1706.29564665 A.U. after 9 cycles Convg = 0.3229D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865515016971D+02 PE=-1.023217067367D+04 EE= 4.477984640177D+03 Leave Link 502 at Thu Nov 6 05:27:30 2008, MaxMem= 1009254400 cpu: 1146.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12033155D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44892231D-01 Leave Link 801 at Thu Nov 6 05:27:30 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.57D+00 Max=9.95D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.19D+02 Max=1.50D+04 LinEq1: Iter= 2 NonCon= 21 RMS=3.07D+02 Max=3.95D+04 LinEq1: Iter= 3 NonCon= 21 RMS=8.60D+03 Max=9.53D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.58D+04 Max=3.78D+06 LinEq1: Iter= 5 NonCon= 21 RMS=5.24D+04 Max=5.00D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.31D+05 Max=1.43D+07 LinEq1: Iter= 7 NonCon= 21 RMS=2.03D+05 Max=2.59D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.31D+05 Max=1.35D+07 LinEq1: Iter= 9 NonCon= 21 RMS=3.52D+05 Max=3.90D+07 LinEq1: Iter= 10 NonCon= 21 RMS=1.16D+06 Max=1.29D+08 LinEq1: Iter= 11 NonCon= 21 RMS=5.13D+06 Max=6.42D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.49D+07 Max=1.33D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.43D+07 Max=2.78D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.79D+07 Max=3.62D+09 LinEq1: Iter= 15 NonCon= 21 RMS=1.02D+08 Max=1.41D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.10D+08 Max=2.42D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.48D+08 Max=4.50D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.45D+08 Max=7.84D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.44D+09 Max=1.55D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.62D+09 Max=5.07D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.77D+09 Max=7.51D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.02D+09 Max=3.68D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.59D+09 Max=6.49D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.10D+10 Max=1.22D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.70D+09 Max=8.94D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.06D+09 Max=2.69D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.42D+11 LinEq1: Iter= 28 NonCon= 21 RMS=1.95D+09 Max=1.30D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.36D+09 Max=2.77D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.25D+09 Max=1.56D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.37D+09 Max=1.53D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.48D+09 Max=9.96D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.62D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.94D+10 LinEq1: Iter= 35 NonCon= 18 RMS=8.14D+08 Max=6.96D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.01D+08 Max=9.15D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.59D+08 Max=5.65D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.57D+08 Max=3.92D+10 LinEq1: Iter= 39 NonCon= 18 RMS=3.48D+08 Max=2.89D+10 LinEq1: Iter= 40 NonCon= 18 RMS=3.61D+08 Max=3.46D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.22D+08 Max=2.18D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.34D+08 Max=1.23D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.95D+07 Max=6.60D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.24D+07 Max=5.95D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.93D+07 Max=3.55D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.84D+07 Max=2.53D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.08D+07 Max=2.11D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.75D+07 Max=1.96D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.08D+07 Max=9.47D+08 LinEq1: Iter= 50 NonCon= 15 RMS=7.92D+06 Max=4.17D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.68D+06 Max=3.68D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.03D+06 Max=3.24D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.76D+06 Max=3.69D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.31D+06 Max=1.30D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.25D+06 Max=7.16D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.91D+05 Max=5.01D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.98D+05 Max=2.21D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.47D+05 Max=1.76D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.47D+05 Max=9.09D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.31D+05 Max=7.22D+06 LinEq1: Iter= 61 NonCon= 9 RMS=7.56D+04 Max=5.04D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.29D+04 Max=2.40D+06 LinEq1: Iter= 63 NonCon= 9 RMS=4.00D+04 Max=4.45D+06 LinEq1: Iter= 64 NonCon= 9 RMS=3.62D+04 Max=2.69D+06 LinEq1: Iter= 65 NonCon= 9 RMS=2.67D+04 Max=2.11D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.24D+04 Max=3.89D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.68D+03 Max=2.43D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.54D+03 Max=3.43D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.30D+03 Max=2.91D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.24D+03 Max=1.17D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.71D+02 Max=7.09D+04 LinEq1: Iter= 72 NonCon= 9 RMS=5.20D+02 Max=5.71D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.56D+02 Max=1.80D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.45D+01 Max=4.74D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.70D+01 Max=1.79D+03 LinEq1: Iter= 76 NonCon= 9 RMS=1.11D+01 Max=6.64D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.70D+00 Max=2.11D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.97D+00 Max=1.66D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.40D-01 Max=3.89D+01 LinEq1: Iter= 80 NonCon= 9 RMS=3.48D-01 Max=2.13D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.62D-01 Max=8.80D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.43D-02 Max=2.85D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.88D-02 Max=1.57D+00 LinEq1: Iter= 84 NonCon= 8 RMS=9.74D-03 Max=9.87D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.03D-03 Max=2.85D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.21D-04 Max=6.53D-02 LinEq1: Iter= 87 NonCon= 6 RMS=3.02D-04 Max=3.32D-02 LinEq1: Iter= 88 NonCon= 6 RMS=1.09D-04 Max=6.40D-03 LinEq1: Iter= 89 NonCon= 6 RMS=3.16D-05 Max=1.64D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.47D-05 Max=8.48D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.63D-06 Max=3.36D-04 LinEq1: Iter= 92 NonCon= 6 RMS=2.10D-06 Max=1.08D-04 LinEq1: Iter= 93 NonCon= 6 RMS=1.23D-06 Max=8.65D-05 LinEq1: Iter= 94 NonCon= 6 RMS=3.77D-07 Max=1.66D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.67D-07 Max=7.42D-06 LinEq1: Iter= 96 NonCon= 6 RMS=7.42D-08 Max=4.17D-06 LinEq1: Iter= 97 NonCon= 6 RMS=2.04D-08 Max=1.29D-06 LinEq1: Iter= 98 NonCon= 3 RMS=9.21D-09 Max=8.91D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.97D-09 Max=2.59D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.13D-09 Max=5.54D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707296D+03 2 -0.705380D-01 0.410382D+03 3 -0.462605D-01 0.581780D-01 0.377520D+03 Isotropic polarizability for W= 0.000000 498.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853818D+03 2 -0.106408D+00 0.452879D+03 3 -0.597595D-01 0.515233D-01 0.419264D+03 Isotropic polarizability for W= 0.058042 575.32 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979616D+03 2 -0.143326D+00 0.483328D+03 3 -0.892520D-01 0.453971D-01 0.449285D+03 Isotropic polarizability for W= 0.072323 637.41 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152117D+04 2 -0.531305D+00 0.541461D+03 3 -0.352514D+00 0.272808D-01 0.506857D+03 Isotropic polarizability for W= 0.088645 856.49 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268791D+05 2 0.895661D+01 0.860946D+03 3 0.559069D+01 0.381452D-01 0.818596D+03 Isotropic polarizability for W= 0.123144 -8399.84 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196566D+03 2 0.240983D+01 0.252187D+04 3 0.134904D+01 0.793384D-01 0.191311D+04 Isotropic polarizability for W= 0.140195 1412.81 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645647D+03 2 0.274798D+01 -0.139048D+04 3 0.358683D+00 -0.173574D+01 -0.514111D+03 Isotropic polarizability for W= 0.154452 -850.08 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707296D+03-0.705380D-01-0.462605D-01 2-0.705380D-01 0.410382D+03 0.581780D-01 3-0.462605D-01 0.581780D-01 0.377520D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853818D+03-0.106408D+00-0.597595D-01 2-0.106408D+00 0.452879D+03 0.515233D-01 3-0.597595D-01 0.515233D-01 0.419264D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979616D+03-0.143326D+00-0.892520D-01 2-0.143326D+00 0.483328D+03 0.453971D-01 3-0.892520D-01 0.453971D-01 0.449285D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152117D+04-0.531305D+00-0.352514D+00 2-0.531305D+00 0.541461D+03 0.272808D-01 3-0.352514D+00 0.272808D-01 0.506857D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268791D+05 0.895661D+01 0.559069D+01 2 0.895661D+01 0.860946D+03 0.381452D-01 3 0.559069D+01 0.381452D-01 0.818596D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196566D+03 0.240983D+01 0.134904D+01 2 0.240983D+01 0.252187D+04 0.793384D-01 3 0.134904D+01 0.793384D-01 0.191311D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645647D+03 0.274798D+01 0.358683D+00 2 0.274798D+01-0.139048D+04-0.173574D+01 3 0.358683D+00-0.173574D+01-0.514111D+03 Leave Link 1002 at Thu Nov 6 06:49:47 2008, MaxMem= 1009254400 cpu: 233823.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26558 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58411 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24110 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22276 -2.22238 -2.22105 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80082 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36735 -0.36615 Alpha occ. eigenvalues -- -0.36564 -0.36448 -0.36192 -0.36003 -0.36001 Alpha occ. eigenvalues -- -0.35598 -0.35495 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35121 -0.35111 -0.34353 -0.34333 -0.33876 Alpha occ. eigenvalues -- -0.33867 -0.33769 -0.33417 -0.33270 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32825 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32380 -0.32132 -0.31727 -0.31675 -0.31255 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29361 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21901 -0.19403 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08915 -0.08870 -0.07546 -0.07512 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00891 -0.00618 Alpha virt. eigenvalues -- 0.00089 0.00671 0.00688 0.01463 0.01525 Alpha virt. eigenvalues -- 0.01757 0.02000 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05274 0.05843 0.06221 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08365 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09938 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10943 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13650 0.13681 0.15778 0.16215 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21076 0.21250 0.21328 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23984 0.24627 0.25630 Alpha virt. eigenvalues -- 0.25765 0.26111 0.27198 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28702 0.30054 0.30097 0.30796 0.31649 Alpha virt. eigenvalues -- 0.32062 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37029 0.37685 0.38979 0.40923 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44333 0.45501 0.47381 Alpha virt. eigenvalues -- 0.53074 0.54771 0.55198 0.56760 0.56990 Alpha virt. eigenvalues -- 0.57153 0.57399 0.57996 0.58718 0.58771 Alpha virt. eigenvalues -- 0.59843 0.61034 0.62723 0.63452 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67371 0.67415 0.67471 0.67747 Alpha virt. eigenvalues -- 0.67892 0.68723 0.71430 0.72309 0.72706 Alpha virt. eigenvalues -- 0.73499 0.74237 0.74256 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76659 0.76728 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88187 0.89606 0.89610 0.90364 0.92014 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94375 0.94880 0.94952 Alpha virt. eigenvalues -- 1.00594 1.00658 1.03043 1.04125 1.04561 Alpha virt. eigenvalues -- 1.06307 1.06545 1.08500 1.08751 1.08945 Alpha virt. eigenvalues -- 1.09595 1.12234 1.12383 1.12985 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14220 1.19710 1.20954 1.21193 Alpha virt. eigenvalues -- 1.38338 1.45151 1.51882 1.59051 1.65639 Alpha virt. eigenvalues -- 1.67165 1.82813 1.83345 2.60535 2.81368 Alpha virt. eigenvalues -- 2.83580 3.42031 3.92905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658793 -0.008758 -0.001490 -0.001608 0.002827 0.089895 2 Ag -0.008758 18.957025 0.086090 0.085717 0.075627 -0.005533 3 Ag -0.001490 0.086090 18.628644 0.016824 0.051491 0.057924 4 Ag -0.001608 0.085717 0.016824 18.629548 0.051945 0.012758 5 Ag 0.002827 0.075627 0.051491 0.051945 18.628297 0.061010 6 Ag 0.089895 -0.005533 0.057924 0.012758 0.061010 18.632670 7 Ag 0.090088 -0.005393 0.012773 0.057679 0.060667 0.047828 8 Ag 0.089858 -0.005439 0.012764 0.058007 0.013084 0.017445 9 Ag 0.089854 -0.005657 0.057826 0.012716 0.013067 0.057000 10 Ag 0.002836 0.075968 0.051305 0.051586 0.018045 0.013105 11 N 0.055473 0.000022 0.000364 0.000377 -0.000587 -0.004414 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002336 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012405 -0.000001 -0.000021 -0.000298 0.000050 0.001941 16 C -0.002404 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012329 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090088 0.089858 0.089854 0.002836 0.055473 -0.002352 2 Ag -0.005393 -0.005439 -0.005657 0.075968 0.000022 0.000002 3 Ag 0.012773 0.012764 0.057826 0.051305 0.000364 -0.000060 4 Ag 0.057679 0.058007 0.012716 0.051586 0.000377 -0.000124 5 Ag 0.060667 0.013084 0.013067 0.018045 -0.000587 0.000049 6 Ag 0.047828 0.017445 0.057000 0.013105 -0.004414 -0.002533 7 Ag 18.632034 0.056681 0.017321 0.013108 -0.004462 0.002287 8 Ag 0.056681 18.632357 0.048211 0.060850 -0.004323 0.002215 9 Ag 0.017321 0.048211 18.632753 0.060815 -0.004529 -0.002544 10 Ag 0.013108 0.060850 0.060815 18.627647 -0.000588 0.000047 11 N -0.004462 -0.004323 -0.004529 -0.000588 6.325457 0.462007 12 C 0.002287 0.002215 -0.002544 0.000047 0.462007 5.281205 13 C -0.002558 -0.002539 0.002285 0.000048 0.462041 -0.197097 14 C 0.000666 0.000681 -0.000636 -0.000021 -0.043333 0.452397 15 H -0.003250 -0.003281 0.001952 0.000047 -0.026620 0.328397 16 C -0.000635 -0.000621 0.000656 -0.000022 -0.043328 -0.028788 17 H 0.001951 0.001924 -0.003219 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000010 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018059 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002336 -0.002412 0.012405 -0.002404 0.012329 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000050 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000630 0.001941 0.000670 -0.003257 0.000010 7 Ag -0.002558 0.000666 -0.003250 -0.000635 0.001951 0.000011 8 Ag -0.002539 0.000681 -0.003281 -0.000621 0.001924 0.000009 9 Ag 0.002285 -0.000636 0.001952 0.000656 -0.003219 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462041 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197097 0.452397 0.328397 -0.028788 0.006386 -0.076327 13 C 5.281288 -0.028779 0.006384 0.452429 0.328401 -0.076346 14 C -0.028779 5.089203 -0.050685 -0.057355 -0.000958 0.527751 15 H 0.006384 -0.050685 0.482284 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089144 -0.050677 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050677 0.482340 0.004417 18 C -0.076346 0.527751 0.004414 0.527752 0.004417 5.005402 19 H 0.000807 0.312893 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018059 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312893 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473476 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476901 Mulliken atomic charges: 1 1 Ag -0.084385 2 Ag -0.249671 3 Ag 0.025935 4 Ag 0.024905 5 Ag 0.024374 6 Ag 0.022034 7 Ag 0.023360 8 Ag 0.022274 9 Ag 0.022271 10 Ag 0.025172 11 N -0.118687 12 C -0.212091 13 C -0.212243 14 C -0.178827 15 H 0.245402 16 C -0.178797 17 H 0.245357 18 C -0.166428 19 H 0.238581 20 H 0.238574 21 H 0.242890 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084385 2 Ag -0.249671 3 Ag 0.025935 4 Ag 0.024905 5 Ag 0.024374 6 Ag 0.022034 7 Ag 0.023360 8 Ag 0.022274 9 Ag 0.022271 10 Ag 0.025172 11 N -0.118687 12 C 0.033311 13 C 0.033114 14 C 0.059755 15 H 0.000000 16 C 0.059777 17 H 0.000000 18 C 0.076462 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.7349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6229 Y= -0.0019 Z= -0.0015 Tot= 9.6229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8972 YY= -226.3558 ZZ= -236.6869 XY= 0.0542 XZ= 0.0397 YZ= 0.0212 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0827 YY= -11.3758 ZZ= -21.7069 XY= 0.0542 XZ= 0.0397 YZ= 0.0212 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9333 YYY= 0.1016 ZZZ= 0.0520 XYY= 64.5350 XXY= 0.0247 XXZ= -0.0059 XZZ= 135.7860 YZZ= 0.0495 YYZ= 0.0104 XYZ= -0.1855 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.0792 YYYY= -2405.8430 ZZZZ= -2207.0695 XXXY= 0.9540 XXXZ= 0.8387 YYYX= -0.1917 YYYZ= 0.0290 ZZZX= -0.3173 ZZZY= -0.1422 XXYY= -2540.3007 XXZZ= -3001.1678 YYZZ= -782.6416 XXYZ= 1.3030 YYXZ= -0.0177 ZZXY= -0.1681 N-N= 3.261338885147D+03 E-N=-1.023217067251D+04 KE= 7.865515016971D+02 Exact polarizability: 707.296 -0.071 410.382 -0.046 0.058 377.520 Approx polarizability:1512.973 -0.0781091.769 -0.026 0.1391004.272 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 6 06:49:48 2008, MaxMem= 1009254400 cpu: 33.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 7 IXYZ=2 IStep= 2. Leave Link 106 at Thu Nov 6 06:49:48 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2102099784 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 6 06:49:49 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Thu Nov 6 06:49:56 2008, MaxMem= 1009254400 cpu: 278.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 6 06:49:56 2008, MaxMem= 1009254400 cpu: 4.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 6 06:49:57 2008, MaxMem= 1009254400 cpu: 12.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564670597 DIIS: error= 1.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564670597 IErMin= 1 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=1.43D-04 OVMax= 1.01D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.41D-06 CP: 1.00D+00 E= -1706.29564674751 Delta-E= -0.000000041538 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564674751 IErMin= 2 ErrMin= 2.02D-06 ErrMax= 2.02D-06 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D+00 0.897D+00 Coeff: 0.103D+00 0.897D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.04D-07 MaxDP=2.48D-05 DE=-4.15D-08 OVMax= 3.11D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 8.02D-07 CP: 1.00D+00 9.82D-01 E= -1706.29564674854 Delta-E= -0.000000001030 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564674854 IErMin= 3 ErrMin= 1.81D-06 ErrMax= 1.81D-06 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.463D+00 0.547D+00 Coeff: -0.102D-01 0.463D+00 0.547D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.62D-07 MaxDP=1.18D-05 DE=-1.03D-09 OVMax= 2.91D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.30D-07 CP: 1.00D+00 1.02D+00 6.84D-01 E= -1706.29564675175 Delta-E= -0.000000003211 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564675175 IErMin= 4 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.867D-02 0.264D+00 0.345D+00 0.399D+00 Coeff: -0.867D-02 0.264D+00 0.345D+00 0.399D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=4.19D-06 DE=-3.21D-09 OVMax= 1.01D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.96D-08 CP: 1.00D+00 1.02D+00 7.10D-01 7.06D-01 E= -1706.29564675160 Delta-E= 0.000000000149 Rises=F Damp=F DIIS: error= 3.40D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.29564675175 IErMin= 5 ErrMin= 3.40D-07 ErrMax= 3.40D-07 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-02 0.768D-01 0.129D+00 0.262D+00 0.536D+00 Coeff: -0.401D-02 0.768D-01 0.129D+00 0.262D+00 0.536D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.97D-08 MaxDP=1.37D-06 DE= 1.49D-10 OVMax= 5.92D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.18D-08 CP: 1.00D+00 1.02D+00 7.03D-01 7.64D-01 7.58D-01 E= -1706.29564675258 Delta-E= -0.000000000987 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564675258 IErMin= 6 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 4.15D-12 BMatP= 2.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-03-0.100D-01 0.736D-02 0.871D-01 0.360D+00 0.556D+00 Coeff: -0.466D-03-0.100D-01 0.736D-02 0.871D-01 0.360D+00 0.556D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=6.86D-07 DE=-9.87D-10 OVMax= 3.13D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.02D+00 7.15D-01 7.91D-01 8.90D-01 CP: 9.19D-01 E= -1706.29564674769 Delta-E= 0.000000004895 Rises=F Damp=F DIIS: error= 3.26D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29564675258 IErMin= 7 ErrMin= 3.26D-08 ErrMax= 3.26D-08 EMaxC= 1.00D-01 BMatC= 2.99D-13 BMatP= 4.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-03-0.191D-01-0.172D-01 0.636D-02 0.896D-01 0.256D+00 Coeff-Com: 0.684D+00 Coeff: 0.427D-03-0.191D-01-0.172D-01 0.636D-02 0.896D-01 0.256D+00 Coeff: 0.684D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=2.94D-07 DE= 4.89D-09 OVMax= 2.24D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.26D-09 CP: 1.00D+00 1.02D+00 7.20D-01 8.17D-01 9.10D-01 CP: 1.04D+00 1.16D+00 E= -1706.29564674686 Delta-E= 0.000000000833 Rises=F Damp=F DIIS: error= 3.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1706.29564675258 IErMin= 8 ErrMin= 3.05D-08 ErrMax= 3.05D-08 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 2.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-03-0.102D-01-0.113D-01-0.905D-02 0.393D-02 0.572D-01 Coeff-Com: 0.408D+00 0.561D+00 Coeff: 0.340D-03-0.102D-01-0.113D-01-0.905D-02 0.393D-02 0.572D-01 Coeff: 0.408D+00 0.561D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.06D-09 MaxDP=1.49D-07 DE= 8.33D-10 OVMax= 1.08D-06 SCF Done: E(RB+HF-LYP) = -1706.29564675 A.U. after 8 cycles Convg = 0.5064D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514364012D+02 PE=-1.023191461247D+04 EE= 4.477857319346D+03 Leave Link 502 at Thu Nov 6 06:50:18 2008, MaxMem= 1009254400 cpu: 965.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12030634D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44883417D-01 Leave Link 801 at Thu Nov 6 06:50:19 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.08D+02 Max=1.41D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.68D+02 Max=2.57D+04 LinEq1: Iter= 3 NonCon= 21 RMS=3.97D+03 Max=7.08D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.04D+04 Max=2.68D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.65D+04 Max=5.19D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.15D+05 Max=1.27D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.80D+05 Max=2.30D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.21D+05 Max=1.11D+07 LinEq1: Iter= 9 NonCon= 21 RMS=1.72D+05 Max=1.94D+07 LinEq1: Iter= 10 NonCon= 21 RMS=6.26D+05 Max=8.34D+07 LinEq1: Iter= 11 NonCon= 21 RMS=2.16D+06 Max=2.73D+08 LinEq1: Iter= 12 NonCon= 21 RMS=6.00D+06 Max=6.14D+08 LinEq1: Iter= 13 NonCon= 21 RMS=1.99D+07 Max=1.72D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.56D+07 Max=3.47D+09 LinEq1: Iter= 15 NonCon= 21 RMS=8.04D+07 Max=1.21D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.15D+08 Max=2.34D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.62D+08 Max=4.39D+10 LinEq1: Iter= 18 NonCon= 21 RMS=7.84D+08 Max=8.16D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.01D+09 Max=6.36D+10 LinEq1: Iter= 20 NonCon= 21 RMS=1.26D+09 Max=1.12D+11 LinEq1: Iter= 21 NonCon= 21 RMS=8.58D+08 Max=7.92D+10 LinEq1: Iter= 22 NonCon= 21 RMS=1.78D+09 Max=2.38D+11 LinEq1: Iter= 23 NonCon= 21 RMS=4.27D+09 Max=6.06D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.04D+10 Max=1.14D+12 LinEq1: Iter= 25 NonCon= 21 RMS=8.06D+09 Max=9.33D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.18D+09 Max=2.43D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.20D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 20 RMS=2.11D+09 Max=2.24D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.74D+09 Max=3.47D+11 LinEq1: Iter= 30 NonCon= 18 RMS=2.24D+09 Max=1.43D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.31D+09 Max=1.85D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.46D+09 Max=1.20D+11 LinEq1: Iter= 33 NonCon= 18 RMS=1.16D+09 Max=7.92D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.10D+09 Max=8.48D+10 LinEq1: Iter= 35 NonCon= 18 RMS=6.04D+08 Max=6.65D+10 LinEq1: Iter= 36 NonCon= 18 RMS=8.35D+08 Max=7.80D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.21D+08 Max=5.98D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.86D+08 Max=1.80D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.20D+08 Max=2.13D+10 LinEq1: Iter= 40 NonCon= 18 RMS=1.99D+08 Max=1.93D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.92D+08 Max=1.74D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.30D+08 Max=1.30D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.42D+07 Max=5.44D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.43D+07 Max=4.75D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.73D+07 Max=3.17D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.98D+07 Max=2.17D+09 LinEq1: Iter= 47 NonCon= 18 RMS=1.98D+07 Max=2.21D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.33D+07 Max=9.00D+08 LinEq1: Iter= 49 NonCon= 16 RMS=1.22D+07 Max=1.17D+09 LinEq1: Iter= 50 NonCon= 15 RMS=6.76D+06 Max=7.56D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.02D+06 Max=3.69D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.36D+06 Max=2.25D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.90D+06 Max=3.01D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.24D+06 Max=1.42D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.26D+06 Max=7.50D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.09D+05 Max=5.54D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.79D+05 Max=2.13D+07 LinEq1: Iter= 58 NonCon= 11 RMS=2.92D+05 Max=1.51D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.34D+05 Max=8.88D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.14D+05 Max=6.96D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.23D+04 Max=3.09D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.02D+04 Max=2.34D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.23D+04 Max=1.22D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.83D+04 Max=2.75D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.56D+04 Max=1.62D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.54D+03 Max=5.38D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.01D+03 Max=2.10D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.06D+03 Max=2.47D+05 LinEq1: Iter= 69 NonCon= 9 RMS=2.64D+03 Max=1.83D+05 LinEq1: Iter= 70 NonCon= 9 RMS=1.95D+03 Max=9.17D+04 LinEq1: Iter= 71 NonCon= 9 RMS=9.01D+02 Max=4.39D+04 LinEq1: Iter= 72 NonCon= 9 RMS=3.84D+02 Max=3.89D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.12D+02 Max=2.49D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.51D+01 Max=5.24D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.28D+01 Max=1.72D+03 LinEq1: Iter= 76 NonCon= 9 RMS=8.56D+00 Max=7.70D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.26D+00 Max=1.86D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.23D+00 Max=8.13D+01 LinEq1: Iter= 79 NonCon= 9 RMS=6.33D-01 Max=2.95D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.35D-01 Max=1.29D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.17D-01 Max=8.10D+00 LinEq1: Iter= 82 NonCon= 9 RMS=3.96D-02 Max=2.56D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.47D-02 Max=1.30D+00 LinEq1: Iter= 84 NonCon= 9 RMS=7.33D-03 Max=6.88D-01 LinEq1: Iter= 85 NonCon= 6 RMS=2.85D-03 Max=2.35D-01 LinEq1: Iter= 86 NonCon= 6 RMS=7.92D-04 Max=5.64D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.14D-04 Max=1.33D-02 LinEq1: Iter= 88 NonCon= 6 RMS=7.03D-05 Max=4.51D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.26D-05 Max=1.44D-03 LinEq1: Iter= 90 NonCon= 6 RMS=9.24D-06 Max=4.72D-04 LinEq1: Iter= 91 NonCon= 6 RMS=3.62D-06 Max=2.67D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.17D-06 Max=7.64D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.21D-07 Max=2.45D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.63D-07 Max=1.36D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.06D-07 Max=4.73D-06 LinEq1: Iter= 96 NonCon= 6 RMS=4.44D-08 Max=2.20D-06 LinEq1: Iter= 97 NonCon= 4 RMS=1.62D-08 Max=9.31D-07 LinEq1: Iter= 98 NonCon= 3 RMS=7.27D-09 Max=6.21D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.17D-09 Max=1.96D-07 LinEq1: Iter=100 NonCon= 0 RMS=9.85D-10 Max=4.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707328D+03 2 -0.835704D-01 0.410414D+03 3 -0.595556D-01 0.812035D-01 0.377552D+03 Isotropic polarizability for W= 0.000000 498.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853887D+03 2 -0.124645D+00 0.452918D+03 3 -0.785950D-01 0.810312D-01 0.419303D+03 Isotropic polarizability for W= 0.058042 575.37 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979687D+03 2 -0.163872D+00 0.483373D+03 3 -0.110395D+00 0.803323D-01 0.449330D+03 Isotropic polarizability for W= 0.072323 637.46 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152200D+04 2 -0.497101D+00 0.541520D+03 3 -0.318957D+00 0.760944D-01 0.506917D+03 Isotropic polarizability for W= 0.088645 856.81 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267438D+05 2 0.120440D+02 0.861080D+03 3 0.814436D+01 0.119474D+00 0.818743D+03 Isotropic polarizability for W= 0.123144 -8354.65 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.195823D+03 2 0.238938D+01 0.252471D+04 3 0.125340D+01 0.124967D+01 0.191471D+04 Isotropic polarizability for W= 0.140195 1414.53 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644204D+03 2 0.217113D+01 -0.138627D+04 3 -0.503266D-01 -0.118819D+01 -0.511064D+03 Isotropic polarizability for W= 0.154452 -847.18 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707328D+03-0.835704D-01-0.595556D-01 2-0.835704D-01 0.410414D+03 0.812035D-01 3-0.595556D-01 0.812035D-01 0.377552D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853887D+03-0.124645D+00-0.785950D-01 2-0.124645D+00 0.452918D+03 0.810312D-01 3-0.785950D-01 0.810312D-01 0.419303D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979687D+03-0.163872D+00-0.110395D+00 2-0.163872D+00 0.483373D+03 0.803323D-01 3-0.110395D+00 0.803323D-01 0.449330D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152200D+04-0.497101D+00-0.318957D+00 2-0.497101D+00 0.541520D+03 0.760944D-01 3-0.318957D+00 0.760944D-01 0.506917D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267438D+05 0.120440D+02 0.814436D+01 2 0.120440D+02 0.861080D+03 0.119474D+00 3 0.814436D+01 0.119474D+00 0.818743D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.195823D+03 0.238938D+01 0.125340D+01 2 0.238938D+01 0.252471D+04 0.124967D+01 3 0.125340D+01 0.124967D+01 0.191471D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644204D+03 0.217113D+01-0.503266D-01 2 0.217113D+01-0.138627D+04-0.118819D+01 3-0.503266D-01-0.118819D+01-0.511064D+03 Leave Link 1002 at Thu Nov 6 08:07:57 2008, MaxMem= 1009254400 cpu: 230124.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37982 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60219 -3.60204 -3.60204 -3.60188 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58409 Alpha occ. eigenvalues -- -3.57531 -2.24283 -2.24224 -2.24224 -2.24224 Alpha occ. eigenvalues -- -2.24214 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22274 -2.22237 -2.22103 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21256 -0.98558 -0.84017 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50575 -0.46911 Alpha occ. eigenvalues -- -0.44383 -0.43230 -0.40197 -0.36733 -0.36611 Alpha occ. eigenvalues -- -0.36561 -0.36447 -0.36191 -0.36001 -0.35999 Alpha occ. eigenvalues -- -0.35595 -0.35494 -0.35488 -0.35439 -0.35392 Alpha occ. eigenvalues -- -0.35120 -0.35109 -0.34352 -0.34332 -0.33875 Alpha occ. eigenvalues -- -0.33866 -0.33767 -0.33416 -0.33269 -0.33268 Alpha occ. eigenvalues -- -0.33242 -0.32917 -0.32824 -0.32745 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31727 -0.31674 -0.31253 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30721 -0.30480 -0.30219 -0.30211 -0.30117 Alpha occ. eigenvalues -- -0.30044 -0.29909 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27572 -0.21900 -0.19403 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08915 -0.08870 -0.07546 -0.07514 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00891 -0.00618 Alpha virt. eigenvalues -- 0.00089 0.00669 0.00687 0.01462 0.01524 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09590 0.09779 0.09937 0.10016 0.10045 Alpha virt. eigenvalues -- 0.10348 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11793 0.12094 0.12163 0.12187 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21074 0.21248 0.21328 0.21554 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23984 0.24625 0.25626 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27481 0.28512 Alpha virt. eigenvalues -- 0.28700 0.30052 0.30098 0.30794 0.31644 Alpha virt. eigenvalues -- 0.32061 0.32974 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45499 0.47382 Alpha virt. eigenvalues -- 0.53071 0.54772 0.55199 0.56761 0.56988 Alpha virt. eigenvalues -- 0.57158 0.57400 0.57994 0.58715 0.58769 Alpha virt. eigenvalues -- 0.59865 0.61030 0.62723 0.63452 0.66777 Alpha virt. eigenvalues -- 0.67063 0.67369 0.67414 0.67470 0.67743 Alpha virt. eigenvalues -- 0.67885 0.68722 0.71430 0.72306 0.72705 Alpha virt. eigenvalues -- 0.73494 0.74231 0.74251 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76657 0.76727 0.79799 0.82920 0.86136 Alpha virt. eigenvalues -- 0.88182 0.89605 0.89610 0.90357 0.92012 Alpha virt. eigenvalues -- 0.92935 0.94184 0.94373 0.94879 0.94949 Alpha virt. eigenvalues -- 1.00592 1.00656 1.03043 1.04123 1.04560 Alpha virt. eigenvalues -- 1.06305 1.06546 1.08514 1.08746 1.08947 Alpha virt. eigenvalues -- 1.09589 1.12233 1.12378 1.12981 1.13199 Alpha virt. eigenvalues -- 1.13332 1.14221 1.19710 1.20963 1.21193 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59055 1.65497 Alpha virt. eigenvalues -- 1.67166 1.82822 1.83353 2.60548 2.81386 Alpha virt. eigenvalues -- 2.83597 3.42050 3.92801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658802 -0.008755 -0.001496 -0.001628 0.002806 0.089873 2 Ag -0.008755 18.957076 0.086086 0.085693 0.075602 -0.005518 3 Ag -0.001496 0.086086 18.628733 0.016829 0.051518 0.057875 4 Ag -0.001628 0.085693 0.016829 18.629473 0.051857 0.012734 5 Ag 0.002806 0.075602 0.051518 0.051857 18.628225 0.060961 6 Ag 0.089873 -0.005518 0.057875 0.012734 0.060961 18.632461 7 Ag 0.090183 -0.005430 0.012760 0.057802 0.060790 0.047948 8 Ag 0.089840 -0.005426 0.012744 0.057960 0.013061 0.017410 9 Ag 0.089890 -0.005638 0.057880 0.012717 0.013067 0.056932 10 Ag 0.002834 0.075955 0.051309 0.051609 0.018052 0.013086 11 N 0.055464 0.000022 0.000365 0.000377 -0.000586 -0.004413 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002341 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002413 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000050 0.001940 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003256 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090183 0.089840 0.089890 0.002834 0.055464 -0.002352 2 Ag -0.005430 -0.005426 -0.005638 0.075955 0.000022 0.000002 3 Ag 0.012760 0.012744 0.057880 0.051309 0.000365 -0.000060 4 Ag 0.057802 0.057960 0.012717 0.051609 0.000377 -0.000124 5 Ag 0.060790 0.013061 0.013067 0.018052 -0.000586 0.000049 6 Ag 0.047948 0.017410 0.056932 0.013086 -0.004413 -0.002533 7 Ag 18.631958 0.056790 0.017393 0.013097 -0.004463 0.002285 8 Ag 0.056790 18.632155 0.048143 0.060807 -0.004323 0.002215 9 Ag 0.017393 0.048143 18.632849 0.060871 -0.004526 -0.002545 10 Ag 0.013097 0.060807 0.060871 18.627730 -0.000588 0.000047 11 N -0.004463 -0.004323 -0.004526 -0.000588 6.325452 0.462011 12 C 0.002285 0.002215 -0.002545 0.000047 0.462011 5.281211 13 C -0.002556 -0.002540 0.002286 0.000048 0.462045 -0.197098 14 C 0.000664 0.000681 -0.000636 -0.000021 -0.043332 0.452394 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026621 0.328396 16 C -0.000634 -0.000621 0.000656 -0.000022 -0.043328 -0.028788 17 H 0.001948 0.001924 -0.003219 0.000052 -0.026614 0.006387 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076329 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000808 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002341 -0.002413 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000050 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000630 0.001940 0.000671 -0.003256 0.000010 7 Ag -0.002556 0.000664 -0.003246 -0.000634 0.001948 0.000011 8 Ag -0.002540 0.000681 -0.003282 -0.000621 0.001924 0.000009 9 Ag 0.002286 -0.000636 0.001951 0.000656 -0.003219 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462045 -0.043332 -0.026621 -0.043328 -0.026614 -0.035029 12 C -0.197098 0.452394 0.328396 -0.028788 0.006387 -0.076329 13 C 5.281287 -0.028779 0.006385 0.452428 0.328400 -0.076347 14 C -0.028779 5.089214 -0.050687 -0.057355 -0.000958 0.527752 15 H 0.006385 -0.050687 0.482292 -0.000958 -0.000069 0.004414 16 C 0.452428 -0.057355 -0.000958 5.089150 -0.050679 0.527753 17 H 0.328400 -0.000958 -0.000069 -0.050679 0.482338 0.004417 18 C -0.076347 0.527752 0.004414 0.527753 0.004417 5.005404 19 H 0.000807 0.312891 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312880 0.001973 -0.018140 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324390 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000808 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312891 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312880 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018140 0.324390 19 H 0.473479 -0.000076 -0.001647 20 H -0.000076 0.473491 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084423 2 Ag -0.249671 3 Ag 0.025848 4 Ag 0.025031 5 Ag 0.024495 6 Ag 0.022372 7 Ag 0.022857 8 Ag 0.022608 9 Ag 0.022071 10 Ag 0.025086 11 N -0.118683 12 C -0.212091 13 C -0.212239 14 C -0.178829 15 H 0.245397 16 C -0.178799 17 H 0.245359 18 C -0.166428 19 H 0.238579 20 H 0.238573 21 H 0.242888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084423 2 Ag -0.249671 3 Ag 0.025848 4 Ag 0.025031 5 Ag 0.024495 6 Ag 0.022372 7 Ag 0.022857 8 Ag 0.022608 9 Ag 0.022071 10 Ag 0.025086 11 N -0.118683 12 C 0.033306 13 C 0.033120 14 C 0.059750 15 H 0.000000 16 C 0.059773 17 H 0.000000 18 C 0.076460 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12543.1156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6223 Y= -0.0012 Z= -0.0009 Tot= 9.6223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9020 YY= -226.3539 ZZ= -236.6849 XY= 0.0495 XZ= 0.0348 YZ= 0.0255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0783 YY= -11.3737 ZZ= -21.7046 XY= 0.0495 XZ= 0.0348 YZ= 0.0255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9027 YYY= 0.0470 ZZZ= -0.0025 XYY= 64.5324 XXY= 0.0001 XXZ= -0.0291 XZZ= 135.7823 YZZ= 0.0318 YYZ= -0.0075 XYZ= -0.1879 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.3118 YYYY= -2406.1684 ZZZZ= -2207.3922 XXXY= 0.9593 XXXZ= 0.8358 YYYX= -0.1822 YYYZ= -0.1101 ZZZX= -0.3094 ZZZY= -0.2813 XXYY= -2540.3661 XXZZ= -3001.2264 YYZZ= -782.7375 XXYZ= 1.2614 YYXZ= -0.0227 ZZXY= -0.1733 N-N= 3.261210209978D+03 E-N=-1.023191461502D+04 KE= 7.865514364012D+02 Exact polarizability: 707.328 -0.084 410.414 -0.060 0.081 377.552 Approx polarizability:1513.079 -0.1511091.889 -0.098 0.2231004.387 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 6 08:07:59 2008, MaxMem= 1009254400 cpu: 30.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 7 IXYZ=3 IStep= 1. Leave Link 106 at Thu Nov 6 08:07:59 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.3387922286 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 6 08:07:59 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Thu Nov 6 08:08:07 2008, MaxMem= 1009254400 cpu: 240.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 6 08:08:07 2008, MaxMem= 1009254400 cpu: 4.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 6 08:08:08 2008, MaxMem= 1009254400 cpu: 12.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564661742 DIIS: error= 1.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564661742 IErMin= 1 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=1.43D-04 OVMax= 1.01D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.41D-06 CP: 1.00D+00 E= -1706.29564665528 Delta-E= -0.000000037853 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564665528 IErMin= 2 ErrMin= 2.03D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D+00 0.897D+00 Coeff: 0.103D+00 0.897D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.03D-07 MaxDP=2.48D-05 DE=-3.79D-08 OVMax= 3.05D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 8.00D-07 CP: 1.00D+00 9.82D-01 E= -1706.29564665635 Delta-E= -0.000000001069 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564665635 IErMin= 3 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.463D+00 0.547D+00 Coeff: -0.102D-01 0.463D+00 0.547D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=1.15D-05 DE=-1.07D-09 OVMax= 2.84D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.28D-07 CP: 1.00D+00 1.02D+00 6.88D-01 E= -1706.29564665766 Delta-E= -0.000000001318 Rises=F Damp=F DIIS: error= 9.91D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564665766 IErMin= 4 ErrMin= 9.91D-07 ErrMax= 9.91D-07 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.862D-02 0.261D+00 0.342D+00 0.405D+00 Coeff: -0.862D-02 0.261D+00 0.342D+00 0.405D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=4.02D-06 DE=-1.32D-09 OVMax= 9.63D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 8.84D-08 CP: 1.00D+00 1.02D+00 7.10D-01 7.16D-01 E= -1706.29564665835 Delta-E= -0.000000000687 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564665835 IErMin= 5 ErrMin= 3.43D-07 ErrMax= 3.43D-07 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-02 0.759D-01 0.128D+00 0.267D+00 0.534D+00 Coeff: -0.397D-02 0.759D-01 0.128D+00 0.267D+00 0.534D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.90D-08 MaxDP=1.32D-06 DE=-6.87D-10 OVMax= 5.88D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.16D-08 CP: 1.00D+00 1.02D+00 7.05D-01 7.71D-01 7.60D-01 E= -1706.29564665747 Delta-E= 0.000000000884 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564665835 IErMin= 6 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 4.19D-12 BMatP= 2.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-03-0.995D-02 0.735D-02 0.896D-01 0.361D+00 0.552D+00 Coeff: -0.468D-03-0.995D-02 0.735D-02 0.896D-01 0.361D+00 0.552D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=6.65D-07 DE= 8.84D-10 OVMax= 3.10D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 1.00D+00 1.02D+00 7.16D-01 8.00D-01 8.91D-01 CP: 9.18D-01 E= -1706.29564666252 Delta-E= -0.000000005056 Rises=F Damp=F DIIS: error= 3.40D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564666252 IErMin= 7 ErrMin= 3.40D-08 ErrMax= 3.40D-08 EMaxC= 1.00D-01 BMatC= 2.87D-13 BMatP= 4.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-03-0.191D-01-0.174D-01 0.568D-02 0.875D-01 0.249D+00 Coeff-Com: 0.693D+00 Coeff: 0.437D-03-0.191D-01-0.174D-01 0.568D-02 0.875D-01 0.249D+00 Coeff: 0.693D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=2.79D-07 DE=-5.06D-09 OVMax= 2.25D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.13D-09 CP: 1.00D+00 1.02D+00 7.21D-01 8.26D-01 9.12D-01 CP: 1.04D+00 1.17D+00 E= -1706.29564666218 Delta-E= 0.000000000340 Rises=F Damp=F DIIS: error= 2.65D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564666252 IErMin= 8 ErrMin= 2.65D-08 ErrMax= 2.65D-08 EMaxC= 1.00D-01 BMatC= 8.56D-14 BMatP= 2.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-03-0.947D-02-0.105D-01-0.957D-02 0.855D-03 0.450D-01 Coeff-Com: 0.385D+00 0.598D+00 Coeff: 0.323D-03-0.947D-02-0.105D-01-0.957D-02 0.855D-03 0.450D-01 Coeff: 0.385D+00 0.598D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.96D-09 MaxDP=1.40D-07 DE= 3.40D-10 OVMax= 1.10D-06 SCF Done: E(RB+HF-LYP) = -1706.29564666 A.U. after 8 cycles Convg = 0.4964D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865515012712D+02 PE=-1.023217047695D+04 EE= 4.477984536788D+03 Leave Link 502 at Thu Nov 6 08:08:32 2008, MaxMem= 1009254400 cpu: 967.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12033113D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882274D-01 Leave Link 801 at Thu Nov 6 08:08:32 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.98D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.19D+02 Max=1.50D+04 LinEq1: Iter= 2 NonCon= 21 RMS=3.16D+02 Max=5.02D+04 LinEq1: Iter= 3 NonCon= 21 RMS=9.18D+03 Max=9.79D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.59D+04 Max=3.80D+06 LinEq1: Iter= 5 NonCon= 21 RMS=5.25D+04 Max=5.15D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.31D+05 Max=1.43D+07 LinEq1: Iter= 7 NonCon= 21 RMS=2.03D+05 Max=2.59D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.32D+05 Max=1.35D+07 LinEq1: Iter= 9 NonCon= 21 RMS=3.53D+05 Max=3.92D+07 LinEq1: Iter= 10 NonCon= 21 RMS=1.16D+06 Max=1.30D+08 LinEq1: Iter= 11 NonCon= 21 RMS=5.13D+06 Max=6.37D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.49D+07 Max=1.34D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.42D+07 Max=2.78D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.58D+07 Max=3.69D+09 LinEq1: Iter= 15 NonCon= 21 RMS=6.77D+07 Max=9.48D+09 LinEq1: Iter= 16 NonCon= 21 RMS=1.87D+08 Max=2.23D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.79D+08 Max=5.01D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.75D+08 Max=7.21D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.45D+09 Max=1.76D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.56D+09 Max=5.73D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.78D+09 Max=7.52D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.00D+09 Max=3.68D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.51D+09 Max=6.48D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.08D+10 Max=1.25D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.68D+09 Max=8.90D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.05D+09 Max=2.65D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.11D+09 Max=1.44D+11 LinEq1: Iter= 28 NonCon= 21 RMS=1.95D+09 Max=1.33D+11 LinEq1: Iter= 29 NonCon= 19 RMS=1.74D+09 Max=1.17D+11 LinEq1: Iter= 30 NonCon= 19 RMS=1.70D+09 Max=1.41D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.10D+09 Max=1.93D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.50D+09 Max=1.06D+11 LinEq1: Iter= 33 NonCon= 18 RMS=1.14D+09 Max=7.35D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.18D+09 Max=9.30D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.80D+08 Max=7.08D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.24D+08 Max=9.59D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.67D+08 Max=5.81D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.87D+08 Max=2.00D+10 LinEq1: Iter= 39 NonCon= 18 RMS=1.97D+08 Max=1.77D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.22D+08 Max=1.92D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.95D+08 Max=1.77D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.49D+08 Max=1.61D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.84D+07 Max=6.67D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.49D+07 Max=6.95D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.16D+07 Max=4.45D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.73D+07 Max=2.72D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.10D+07 Max=1.91D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.76D+07 Max=2.01D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.12D+07 Max=9.31D+08 LinEq1: Iter= 50 NonCon= 15 RMS=8.15D+06 Max=4.59D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.90D+06 Max=4.20D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.04D+06 Max=3.51D+08 LinEq1: Iter= 53 NonCon= 14 RMS=3.19D+06 Max=3.95D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.19D+06 Max=1.20D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.28D+06 Max=7.44D+07 LinEq1: Iter= 56 NonCon= 12 RMS=9.01D+05 Max=4.79D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.95D+05 Max=2.19D+07 LinEq1: Iter= 58 NonCon= 10 RMS=3.46D+05 Max=1.46D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.51D+05 Max=8.66D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.34D+05 Max=6.90D+06 LinEq1: Iter= 61 NonCon= 9 RMS=8.41D+04 Max=7.42D+06 LinEq1: Iter= 62 NonCon= 9 RMS=6.15D+04 Max=3.73D+06 LinEq1: Iter= 63 NonCon= 9 RMS=4.99D+04 Max=5.31D+06 LinEq1: Iter= 64 NonCon= 9 RMS=4.29D+04 Max=2.64D+06 LinEq1: Iter= 65 NonCon= 9 RMS=2.86D+04 Max=1.47D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.30D+04 Max=3.19D+05 LinEq1: Iter= 67 NonCon= 9 RMS=9.11D+03 Max=3.00D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.87D+03 Max=3.90D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.52D+03 Max=2.96D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.30D+03 Max=1.20D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.82D+02 Max=7.50D+04 LinEq1: Iter= 72 NonCon= 9 RMS=5.28D+02 Max=5.81D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.58D+02 Max=1.79D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.55D+01 Max=4.91D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.77D+01 Max=1.89D+03 LinEq1: Iter= 76 NonCon= 9 RMS=1.08D+01 Max=6.36D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.47D+00 Max=1.87D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.92D+00 Max=1.20D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.61D-01 Max=4.13D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.73D-01 Max=2.07D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.67D-01 Max=1.06D+01 LinEq1: Iter= 82 NonCon= 9 RMS=5.14D-02 Max=2.92D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.78D-02 Max=1.45D+00 LinEq1: Iter= 84 NonCon= 9 RMS=1.01D-02 Max=1.01D+00 LinEq1: Iter= 85 NonCon= 6 RMS=3.11D-03 Max=2.93D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.49D-04 Max=6.60D-02 LinEq1: Iter= 87 NonCon= 6 RMS=3.12D-04 Max=3.06D-02 LinEq1: Iter= 88 NonCon= 6 RMS=1.10D-04 Max=6.94D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.96D-05 Max=1.61D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.43D-05 Max=8.12D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.62D-06 Max=3.36D-04 LinEq1: Iter= 92 NonCon= 6 RMS=2.07D-06 Max=1.05D-04 LinEq1: Iter= 93 NonCon= 6 RMS=1.19D-06 Max=8.95D-05 LinEq1: Iter= 94 NonCon= 6 RMS=3.52D-07 Max=1.54D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.72D-07 Max=9.82D-06 LinEq1: Iter= 96 NonCon= 6 RMS=7.23D-08 Max=4.10D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.84D-08 Max=9.84D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.86D-09 Max=6.26D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.46D-09 Max=2.54D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.11D-09 Max=7.16D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707295D+03 2 -0.729461D-01 0.410389D+03 3 -0.441716D-01 0.583365D-01 0.377513D+03 Isotropic polarizability for W= 0.000000 498.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853818D+03 2 -0.109806D+00 0.452886D+03 3 -0.571058D-01 0.517225D-01 0.419257D+03 Isotropic polarizability for W= 0.058042 575.32 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979616D+03 2 -0.150549D+00 0.483335D+03 3 -0.828030D-01 0.456258D-01 0.449278D+03 Isotropic polarizability for W= 0.072323 637.41 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152117D+04 2 -0.524310D+00 0.541468D+03 3 -0.367117D+00 0.275018D-01 0.506849D+03 Isotropic polarizability for W= 0.088645 856.49 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268582D+05 2 0.988191D+01 0.860795D+03 3 0.454020D+01 0.396785D-01 0.818700D+03 Isotropic polarizability for W= 0.123144 -8392.91 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196569D+03 2 0.280942D+01 0.252129D+04 3 0.109632D+01 0.119102D+00 0.191321D+04 Isotropic polarizability for W= 0.140195 1412.64 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645671D+03 2 0.309253D+01 -0.138841D+04 3 0.585774D-01 -0.163624D+01 -0.514884D+03 Isotropic polarizability for W= 0.154452 -849.65 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707295D+03-0.729461D-01-0.441716D-01 2-0.729461D-01 0.410389D+03 0.583365D-01 3-0.441716D-01 0.583365D-01 0.377513D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853818D+03-0.109806D+00-0.571058D-01 2-0.109806D+00 0.452886D+03 0.517225D-01 3-0.571058D-01 0.517225D-01 0.419257D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979616D+03-0.150549D+00-0.828030D-01 2-0.150549D+00 0.483335D+03 0.456258D-01 3-0.828030D-01 0.456258D-01 0.449278D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152117D+04-0.524310D+00-0.367117D+00 2-0.524310D+00 0.541468D+03 0.275018D-01 3-0.367117D+00 0.275018D-01 0.506849D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268582D+05 0.988191D+01 0.454020D+01 2 0.988191D+01 0.860795D+03 0.396785D-01 3 0.454020D+01 0.396785D-01 0.818700D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196569D+03 0.280942D+01 0.109632D+01 2 0.280942D+01 0.252129D+04 0.119102D+00 3 0.109632D+01 0.119102D+00 0.191321D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645671D+03 0.309253D+01 0.585774D-01 2 0.309253D+01-0.138841D+04-0.163624D+01 3 0.585774D-01-0.163624D+01-0.514884D+03 Leave Link 1002 at Thu Nov 6 09:37:44 2008, MaxMem= 1009254400 cpu: 262655.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26558 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58411 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24226 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24110 -2.24071 Alpha occ. eigenvalues -- -2.24032 -2.24028 -2.23995 -2.23967 -2.23942 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23862 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22276 -2.22238 -2.22105 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80082 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36735 -0.36615 Alpha occ. eigenvalues -- -0.36564 -0.36448 -0.36192 -0.36004 -0.35999 Alpha occ. eigenvalues -- -0.35598 -0.35494 -0.35490 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35112 -0.34352 -0.34334 -0.33875 Alpha occ. eigenvalues -- -0.33868 -0.33769 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33243 -0.32918 -0.32824 -0.32747 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31255 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29642 -0.29470 Alpha occ. eigenvalues -- -0.29361 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21901 -0.19405 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07512 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00671 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.02000 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06418 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08365 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09938 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13650 0.13682 0.15778 0.16215 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21076 0.21250 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24624 0.25633 Alpha virt. eigenvalues -- 0.25763 0.26111 0.27195 0.27488 0.28512 Alpha virt. eigenvalues -- 0.28702 0.30054 0.30097 0.30797 0.31649 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37029 0.37685 0.38979 0.40923 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44333 0.45501 0.47381 Alpha virt. eigenvalues -- 0.53074 0.54771 0.55199 0.56760 0.56990 Alpha virt. eigenvalues -- 0.57153 0.57400 0.57995 0.58718 0.58771 Alpha virt. eigenvalues -- 0.59843 0.61034 0.62723 0.63451 0.66779 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67747 Alpha virt. eigenvalues -- 0.67895 0.68722 0.71431 0.72309 0.72707 Alpha virt. eigenvalues -- 0.73497 0.74239 0.74254 0.74976 0.76639 Alpha virt. eigenvalues -- 0.76655 0.76732 0.79799 0.82917 0.86143 Alpha virt. eigenvalues -- 0.88184 0.89605 0.89611 0.90364 0.92017 Alpha virt. eigenvalues -- 0.92933 0.94184 0.94375 0.94880 0.94952 Alpha virt. eigenvalues -- 1.00589 1.00663 1.03043 1.04124 1.04562 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08500 1.08749 1.08946 Alpha virt. eigenvalues -- 1.09595 1.12234 1.12378 1.13000 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14214 1.19710 1.20954 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45151 1.51883 1.59051 1.65640 Alpha virt. eigenvalues -- 1.67165 1.82771 1.83386 2.60534 2.81296 Alpha virt. eigenvalues -- 2.83655 3.42030 3.92905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658797 -0.008759 -0.001486 -0.001560 0.002782 0.089892 2 Ag -0.008759 18.957022 0.086093 0.085726 0.075603 -0.005520 3 Ag -0.001486 0.086093 18.628631 0.016837 0.051483 0.057900 4 Ag -0.001560 0.085726 0.016837 18.629574 0.051944 0.012729 5 Ag 0.002782 0.075603 0.051483 0.051944 18.628257 0.061052 6 Ag 0.089892 -0.005520 0.057900 0.012729 0.061052 18.632586 7 Ag 0.090108 -0.005403 0.012757 0.057614 0.060736 0.047994 8 Ag 0.089856 -0.005452 0.012770 0.057970 0.013111 0.017444 9 Ag 0.089847 -0.005649 0.057822 0.012713 0.013070 0.056957 10 Ag 0.002823 0.075985 0.051308 0.051596 0.018033 0.013094 11 N 0.055474 0.000022 0.000365 0.000375 -0.000586 -0.004411 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002338 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002411 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000022 -0.000298 0.000051 0.001940 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003258 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002381 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090108 0.089856 0.089847 0.002823 0.055474 -0.002352 2 Ag -0.005403 -0.005452 -0.005649 0.075985 0.000022 0.000002 3 Ag 0.012757 0.012770 0.057822 0.051308 0.000365 -0.000060 4 Ag 0.057614 0.057970 0.012713 0.051596 0.000375 -0.000124 5 Ag 0.060736 0.013111 0.013070 0.018033 -0.000586 0.000049 6 Ag 0.047994 0.017444 0.056957 0.013094 -0.004411 -0.002534 7 Ag 18.632058 0.056524 0.017323 0.013118 -0.004475 0.002290 8 Ag 0.056524 18.632444 0.048243 0.060867 -0.004323 0.002214 9 Ag 0.017323 0.048243 18.632739 0.060815 -0.004519 -0.002545 10 Ag 0.013118 0.060867 0.060815 18.627676 -0.000587 0.000047 11 N -0.004475 -0.004323 -0.004519 -0.000587 6.325457 0.462007 12 C 0.002290 0.002214 -0.002545 0.000047 0.462007 5.281205 13 C -0.002558 -0.002540 0.002284 0.000048 0.462040 -0.197097 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043334 0.452398 15 H -0.003246 -0.003282 0.001950 0.000047 -0.026620 0.328396 16 C -0.000636 -0.000621 0.000658 -0.000022 -0.043327 -0.028787 17 H 0.001953 0.001924 -0.003223 0.000051 -0.026614 0.006386 18 C 0.000011 0.000009 0.000010 0.000000 -0.035029 -0.076326 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018059 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002338 -0.002411 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001940 0.000671 -0.003258 0.000009 7 Ag -0.002558 0.000664 -0.003246 -0.000636 0.001953 0.000011 8 Ag -0.002540 0.000681 -0.003282 -0.000621 0.001924 0.000009 9 Ag 0.002284 -0.000635 0.001950 0.000658 -0.003223 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000051 0.000000 11 N 0.462040 -0.043334 -0.026620 -0.043327 -0.026614 -0.035029 12 C -0.197097 0.452398 0.328396 -0.028787 0.006386 -0.076326 13 C 5.281287 -0.028779 0.006385 0.452429 0.328401 -0.076346 14 C -0.028779 5.089202 -0.050685 -0.057355 -0.000958 0.527750 15 H 0.006385 -0.050685 0.482283 -0.000958 -0.000069 0.004415 16 C 0.452429 -0.057355 -0.000958 5.089146 -0.050678 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050678 0.482343 0.004416 18 C -0.076346 0.527750 0.004415 0.527752 0.004416 5.005402 19 H 0.000807 0.312893 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312882 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002381 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018059 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312893 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312882 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473476 -0.000076 -0.001647 20 H -0.000076 0.473488 -0.001647 21 H -0.001647 -0.001647 0.476901 Mulliken atomic charges: 1 1 Ag -0.084392 2 Ag -0.249670 3 Ag 0.025972 4 Ag 0.024935 5 Ag 0.024364 6 Ag 0.022006 7 Ag 0.023324 8 Ag 0.022315 9 Ag 0.022293 10 Ag 0.025122 11 N -0.118687 12 C -0.212093 13 C -0.212240 14 C -0.178826 15 H 0.245403 16 C -0.178798 17 H 0.245355 18 C -0.166427 19 H 0.238581 20 H 0.238574 21 H 0.242890 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084392 2 Ag -0.249670 3 Ag 0.025972 4 Ag 0.024935 5 Ag 0.024364 6 Ag 0.022006 7 Ag 0.023324 8 Ag 0.022315 9 Ag 0.022293 10 Ag 0.025122 11 N -0.118687 12 C 0.033310 13 C 0.033115 14 C 0.059755 15 H 0.000000 16 C 0.059776 17 H 0.000000 18 C 0.076462 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.7358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6229 Y= -0.0023 Z= -0.0011 Tot= 9.6229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8973 YY= -226.3558 ZZ= -236.6868 XY= 0.0537 XZ= 0.0402 YZ= 0.0211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0827 YY= -11.3758 ZZ= -21.7068 XY= 0.0537 XZ= 0.0402 YZ= 0.0211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9330 YYY= 0.0341 ZZZ= 0.1191 XYY= 64.5392 XXY= 0.0008 XXZ= 0.0188 XZZ= 135.7820 YZZ= 0.0331 YYZ= 0.0266 XYZ= -0.1854 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.0840 YYYY= -2406.1801 ZZZZ= -2206.7335 XXXY= 0.9807 XXXZ= 0.8092 YYYX= -0.1705 YYYZ= 0.0354 ZZZX= -0.3385 ZZZY= -0.1481 XXYY= -2540.3371 XXZZ= -3001.1320 YYZZ= -782.6419 XXYZ= 1.3027 YYXZ= -0.0356 ZZXY= -0.1499 N-N= 3.261338792229D+03 E-N=-1.023217047601D+04 KE= 7.865515012712D+02 Exact polarizability: 707.295 -0.073 410.389 -0.044 0.058 377.513 Approx polarizability:1512.970 -0.0951091.823 -0.011 0.1401004.221 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 6 09:37:46 2008, MaxMem= 1009254400 cpu: 37.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 7 IXYZ=3 IStep= 2. Leave Link 106 at Thu Nov 6 09:37:46 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.3050970188 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 6 09:37:47 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Thu Nov 6 09:37:54 2008, MaxMem= 1009254400 cpu: 263.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 6 09:37:54 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 6 09:37:55 2008, MaxMem= 1009254400 cpu: 13.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564658868 DIIS: error= 1.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564658868 IErMin= 1 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 2.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.69D-06 MaxDP=1.47D-04 OVMax= 2.08D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.69D-06 CP: 1.00D+00 E= -1706.29564663778 Delta-E= -0.000000049098 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564663778 IErMin= 2 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 2.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.581D-01 0.942D+00 Coeff: 0.581D-01 0.942D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.40D-07 MaxDP=3.34D-05 DE=-4.91D-08 OVMax= 3.97D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 9.36D-07 CP: 1.00D+00 9.77D-01 E= -1706.29564663874 Delta-E= -0.000000000966 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564663874 IErMin= 2 ErrMin= 1.58D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.888D-02 0.446D+00 0.563D+00 Coeff: -0.888D-02 0.446D+00 0.563D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.00D-07 MaxDP=1.25D-05 DE=-9.66D-10 OVMax= 4.02D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.72D-07 CP: 1.00D+00 1.02D+00 7.26D-01 E= -1706.29564664047 Delta-E= -0.000000001729 Rises=F Damp=F DIIS: error= 7.35D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564664047 IErMin= 4 ErrMin= 7.35D-07 ErrMax= 7.35D-07 EMaxC= 1.00D-01 BMatC= 2.09D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.757D-02 0.226D+00 0.358D+00 0.423D+00 Coeff: -0.757D-02 0.226D+00 0.358D+00 0.423D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=5.08D-06 DE=-1.73D-09 OVMax= 1.56D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.02D+00 7.65D-01 8.19D-01 E= -1706.29564663938 Delta-E= 0.000000001091 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.29564664047 IErMin= 5 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 2.79D-11 BMatP= 2.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-02 0.518D-01 0.138D+00 0.270D+00 0.543D+00 Coeff: -0.323D-02 0.518D-01 0.138D+00 0.270D+00 0.543D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.00D-08 MaxDP=2.29D-06 DE= 1.09D-09 OVMax= 9.59D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.95D-08 CP: 1.00D+00 1.02D+00 7.88D-01 9.14D-01 9.07D-01 E= -1706.29564664094 Delta-E= -0.000000001553 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564664094 IErMin= 6 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 8.21D-12 BMatP= 2.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.730D-04-0.353D-01-0.905D-03 0.845D-01 0.394D+00 0.557D+00 Coeff: 0.730D-04-0.353D-01-0.905D-03 0.845D-01 0.394D+00 0.557D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.32D-08 MaxDP=1.26D-06 DE=-1.55D-09 OVMax= 8.56D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 1.00D+00 1.02D+00 8.07D-01 9.78D-01 1.15D+00 CP: 9.70D-01 E= -1706.29564664278 Delta-E= -0.000000001850 Rises=F Damp=F DIIS: error= 4.26D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564664278 IErMin= 7 ErrMin= 4.26D-08 ErrMax= 4.26D-08 EMaxC= 1.00D-01 BMatC= 9.12D-13 BMatP= 8.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.360D-01-0.369D-01-0.168D-01 0.634D-01 0.283D+00 Coeff-Com: 0.743D+00 Coeff: 0.103D-02-0.360D-01-0.369D-01-0.168D-01 0.634D-01 0.283D+00 Coeff: 0.743D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=1.03D-06 DE=-1.85D-09 OVMax= 5.74D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.02D+00 8.23D-01 1.03D+00 1.21D+00 CP: 1.15D+00 1.12D+00 E= -1706.29564663997 Delta-E= 0.000000002817 Rises=F Damp=F DIIS: error= 2.60D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564664278 IErMin= 8 ErrMin= 2.60D-08 ErrMax= 2.60D-08 EMaxC= 1.00D-01 BMatC= 2.33D-13 BMatP= 9.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-03-0.134D-01-0.168D-01-0.180D-01-0.274D-01 0.613D-01 Coeff-Com: 0.426D+00 0.588D+00 Coeff: 0.489D-03-0.134D-01-0.168D-01-0.180D-01-0.274D-01 0.613D-01 Coeff: 0.426D+00 0.588D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.67D-09 MaxDP=2.77D-07 DE= 2.82D-09 OVMax= 1.81D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.73D-09 CP: 1.00D+00 1.02D+00 8.24D-01 1.04D+00 1.26D+00 CP: 1.18D+00 1.33D+00 9.05D-01 E= -1706.29564663759 Delta-E= 0.000000002378 Rises=F Damp=F DIIS: error= 2.00D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.29564664278 IErMin= 9 ErrMin= 2.00D-08 ErrMax= 2.00D-08 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 2.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.614D-04 0.140D-02-0.782D-03-0.765D-02-0.407D-01-0.410D-01 Coeff-Com: 0.808D-01 0.463D+00 0.545D+00 Coeff: 0.614D-04 0.140D-02-0.782D-03-0.765D-02-0.407D-01-0.410D-01 Coeff: 0.808D-01 0.463D+00 0.545D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.35D-09 MaxDP=1.81D-07 DE= 2.38D-09 OVMax= 1.05D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.35D-09 CP: 1.00D+00 1.02D+00 8.25D-01 1.05D+00 1.27D+00 CP: 1.22D+00 1.37D+00 1.10D+00 6.39D-01 E= -1706.29564663933 Delta-E= -0.000000001738 Rises=F Damp=F DIIS: error= 8.39D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.29564664278 IErMin=10 ErrMin= 8.39D-09 ErrMax= 8.39D-09 EMaxC= 1.00D-01 BMatC= 1.68D-14 BMatP= 1.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-04 0.325D-02 0.211D-02-0.336D-02-0.288D-01-0.388D-01 Coeff-Com: -0.125D-01 0.213D+00 0.361D+00 0.504D+00 Coeff: -0.369D-04 0.325D-02 0.211D-02-0.336D-02-0.288D-01-0.388D-01 Coeff: -0.125D-01 0.213D+00 0.361D+00 0.504D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.86D-09 MaxDP=5.56D-08 DE=-1.74D-09 OVMax= 3.56D-07 SCF Done: E(RB+HF-LYP) = -1706.29564664 A.U. after 10 cycles Convg = 0.1857D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865515025682D+02 PE=-1.023210347142D+04 EE= 4.477951225190D+03 Leave Link 502 at Thu Nov 6 09:38:23 2008, MaxMem= 1009254400 cpu: 1186.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12030441D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44889471D-01 Leave Link 801 at Thu Nov 6 09:38:23 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.58D+00 Max=9.98D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.12D+02 Max=1.45D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.81D+02 Max=2.62D+04 LinEq1: Iter= 3 NonCon= 21 RMS=6.66D+03 Max=9.54D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.33D+04 Max=3.37D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.85D+04 Max=5.01D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.21D+05 Max=1.33D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.88D+05 Max=2.40D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.24D+05 Max=1.19D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.81D+05 Max=3.64D+07 LinEq1: Iter= 10 NonCon= 21 RMS=9.27D+05 Max=1.02D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.80D+06 Max=4.96D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.09D+07 Max=1.07D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.28D+07 Max=2.33D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.46D+07 Max=3.62D+09 LinEq1: Iter= 15 NonCon= 21 RMS=5.60D+07 Max=7.67D+09 LinEq1: Iter= 16 NonCon= 21 RMS=1.79D+08 Max=2.15D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.03D+08 Max=3.58D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.05D+08 Max=6.18D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.37D+09 Max=1.46D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.45D+09 Max=4.64D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.77D+09 Max=7.45D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.05D+09 Max=3.71D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.64D+09 Max=6.31D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.11D+10 Max=1.20D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.79D+09 Max=9.05D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.06D+09 Max=2.61D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.08D+09 Max=1.42D+11 LinEq1: Iter= 28 NonCon= 20 RMS=2.04D+09 Max=1.18D+11 LinEq1: Iter= 29 NonCon= 19 RMS=1.84D+09 Max=2.27D+11 LinEq1: Iter= 30 NonCon= 19 RMS=1.91D+09 Max=2.03D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.28D+09 Max=1.64D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.44D+09 Max=8.15D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.14D+09 Max=1.04D+11 LinEq1: Iter= 34 NonCon= 18 RMS=1.13D+09 Max=8.49D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.43D+08 Max=7.75D+10 LinEq1: Iter= 36 NonCon= 18 RMS=1.02D+09 Max=9.79D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.82D+08 Max=5.92D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.94D+08 Max=2.01D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.64D+08 Max=2.83D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.96D+08 Max=3.01D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.10D+08 Max=1.63D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.44D+08 Max=1.25D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.47D+07 Max=6.27D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.84D+07 Max=4.77D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.61D+07 Max=2.86D+09 LinEq1: Iter= 46 NonCon= 18 RMS=3.62D+07 Max=2.09D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.63D+07 Max=2.66D+09 LinEq1: Iter= 48 NonCon= 17 RMS=1.34D+07 Max=1.16D+09 LinEq1: Iter= 49 NonCon= 17 RMS=1.48D+07 Max=1.60D+09 LinEq1: Iter= 50 NonCon= 16 RMS=8.46D+06 Max=5.76D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.60D+06 Max=3.63D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.75D+06 Max=2.89D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.89D+06 Max=3.66D+08 LinEq1: Iter= 54 NonCon= 13 RMS=2.21D+06 Max=1.28D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.26D+06 Max=7.41D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.43D+05 Max=5.11D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.74D+05 Max=2.06D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.23D+05 Max=1.71D+07 LinEq1: Iter= 59 NonCon= 11 RMS=1.42D+05 Max=9.12D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.19D+05 Max=6.93D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.84D+04 Max=3.42D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.98D+04 Max=2.38D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.34D+04 Max=2.11D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.52D+04 Max=1.08D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.55D+04 Max=1.70D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.04D+04 Max=7.98D+05 LinEq1: Iter= 67 NonCon= 9 RMS=9.18D+03 Max=5.10D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.81D+03 Max=3.64D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.55D+03 Max=2.68D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.35D+03 Max=1.23D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.74D+02 Max=7.01D+04 LinEq1: Iter= 72 NonCon= 9 RMS=5.07D+02 Max=5.80D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.59D+02 Max=2.05D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.77D+01 Max=5.22D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.42D+01 Max=1.69D+03 LinEq1: Iter= 76 NonCon= 9 RMS=1.04D+01 Max=7.64D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.39D+00 Max=1.96D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.74D+00 Max=1.35D+02 LinEq1: Iter= 79 NonCon= 9 RMS=6.92D-01 Max=3.92D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.46D-01 Max=1.48D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.40D-01 Max=8.58D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.72D-02 Max=3.05D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.54D-02 Max=1.19D+00 LinEq1: Iter= 84 NonCon= 8 RMS=8.79D-03 Max=8.16D-01 LinEq1: Iter= 85 NonCon= 6 RMS=2.99D-03 Max=2.95D-01 LinEq1: Iter= 86 NonCon= 6 RMS=7.54D-04 Max=5.88D-02 LinEq1: Iter= 87 NonCon= 6 RMS=3.41D-04 Max=2.93D-02 LinEq1: Iter= 88 NonCon= 6 RMS=1.05D-04 Max=5.54D-03 LinEq1: Iter= 89 NonCon= 6 RMS=3.15D-05 Max=2.02D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.27D-05 Max=6.88D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.09D-06 Max=3.08D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.55D-06 Max=7.88D-05 LinEq1: Iter= 93 NonCon= 6 RMS=8.77D-07 Max=4.53D-05 LinEq1: Iter= 94 NonCon= 6 RMS=3.00D-07 Max=2.03D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.25D-07 Max=7.69D-06 LinEq1: Iter= 96 NonCon= 6 RMS=4.41D-08 Max=3.12D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.59D-08 Max=1.07D-06 LinEq1: Iter= 98 NonCon= 3 RMS=7.66D-09 Max=6.42D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.18D-09 Max=1.94D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.27D-09 Max=7.48D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707293D+03 2 -0.679814D-01 0.410392D+03 3 -0.624924D-01 0.762426D-01 0.377522D+03 Isotropic polarizability for W= 0.000000 498.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853830D+03 2 -0.100287D+00 0.452889D+03 3 -0.845977D-01 0.745139D-01 0.419267D+03 Isotropic polarizability for W= 0.058042 575.33 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979635D+03 2 -0.143402D+00 0.483339D+03 3 -0.110259D+00 0.725626D-01 0.449288D+03 Isotropic polarizability for W= 0.072323 637.42 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152122D+04 2 -0.508408D+00 0.541471D+03 3 -0.344497D+00 0.626805D-01 0.506858D+03 Isotropic polarizability for W= 0.088645 856.52 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.269501D+05 2 0.936927D+01 0.860836D+03 3 0.765005D+01 0.173091D+00 0.818629D+03 Isotropic polarizability for W= 0.123144 -8423.53 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.195584D+03 2 0.230450D+01 0.252185D+04 3 0.135128D+01 0.148350D+01 0.191340D+04 Isotropic polarizability for W= 0.140195 1413.22 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644071D+03 2 0.242515D+01 -0.138921D+04 3 0.598840D-01 -0.325208D+00 -0.513244D+03 Isotropic polarizability for W= 0.154452 -848.84 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707293D+03-0.679814D-01-0.624924D-01 2-0.679814D-01 0.410392D+03 0.762426D-01 3-0.624924D-01 0.762426D-01 0.377522D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853830D+03-0.100287D+00-0.845977D-01 2-0.100287D+00 0.452889D+03 0.745139D-01 3-0.845977D-01 0.745139D-01 0.419267D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979635D+03-0.143402D+00-0.110259D+00 2-0.143402D+00 0.483339D+03 0.725626D-01 3-0.110259D+00 0.725626D-01 0.449288D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152122D+04-0.508408D+00-0.344497D+00 2-0.508408D+00 0.541471D+03 0.626805D-01 3-0.344497D+00 0.626805D-01 0.506858D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.269501D+05 0.936927D+01 0.765005D+01 2 0.936927D+01 0.860836D+03 0.173091D+00 3 0.765005D+01 0.173091D+00 0.818629D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.195584D+03 0.230450D+01 0.135128D+01 2 0.230450D+01 0.252185D+04 0.148350D+01 3 0.135128D+01 0.148350D+01 0.191340D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644071D+03 0.242515D+01 0.598840D-01 2 0.242515D+01-0.138921D+04-0.325208D+00 3 0.598840D-01-0.325208D+00-0.513244D+03 Leave Link 1002 at Thu Nov 6 11:04:30 2008, MaxMem= 1009254400 cpu: 255796.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37982 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60166 -3.60151 -3.60144 -3.58409 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24173 -2.24109 -2.24072 Alpha occ. eigenvalues -- -2.24032 -2.24028 -2.23995 -2.23966 -2.23942 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23908 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23862 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22274 -2.22236 -2.22103 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84017 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50575 -0.46911 Alpha occ. eigenvalues -- -0.44383 -0.43231 -0.40197 -0.36735 -0.36613 Alpha occ. eigenvalues -- -0.36564 -0.36449 -0.36192 -0.36004 -0.36001 Alpha occ. eigenvalues -- -0.35597 -0.35495 -0.35490 -0.35440 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33876 Alpha occ. eigenvalues -- -0.33868 -0.33768 -0.33416 -0.33269 -0.33269 Alpha occ. eigenvalues -- -0.33243 -0.32917 -0.32824 -0.32746 -0.32402 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31255 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30117 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29361 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27572 -0.21899 -0.19405 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08915 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00891 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09590 0.09779 0.09938 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16215 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21076 0.21249 0.21330 0.21554 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25763 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28702 0.30055 0.30097 0.30798 0.31646 Alpha virt. eigenvalues -- 0.32062 0.32974 0.34498 0.34795 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38979 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47382 Alpha virt. eigenvalues -- 0.53074 0.54772 0.55199 0.56761 0.56989 Alpha virt. eigenvalues -- 0.57156 0.57400 0.57995 0.58718 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61031 0.62723 0.63451 0.66779 Alpha virt. eigenvalues -- 0.67061 0.67370 0.67414 0.67471 0.67746 Alpha virt. eigenvalues -- 0.67891 0.68723 0.71430 0.72310 0.72707 Alpha virt. eigenvalues -- 0.73495 0.74236 0.74254 0.74976 0.76638 Alpha virt. eigenvalues -- 0.76653 0.76727 0.79799 0.82917 0.86141 Alpha virt. eigenvalues -- 0.88185 0.89606 0.89608 0.90360 0.92017 Alpha virt. eigenvalues -- 0.92936 0.94185 0.94372 0.94878 0.94953 Alpha virt. eigenvalues -- 1.00594 1.00663 1.03043 1.04123 1.04562 Alpha virt. eigenvalues -- 1.06304 1.06546 1.08518 1.08747 1.08949 Alpha virt. eigenvalues -- 1.09602 1.12233 1.12375 1.12978 1.13200 Alpha virt. eigenvalues -- 1.13332 1.14211 1.19710 1.20956 1.21187 Alpha virt. eigenvalues -- 1.38338 1.45151 1.51880 1.59050 1.65564 Alpha virt. eigenvalues -- 1.67165 1.82815 1.83388 2.60550 2.81357 Alpha virt. eigenvalues -- 2.83640 3.42003 3.92850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658757 -0.008755 -0.001502 -0.001601 0.002785 0.089874 2 Ag -0.008755 18.957007 0.086057 0.085773 0.075565 -0.005526 3 Ag -0.001502 0.086057 18.628695 0.016830 0.051525 0.057878 4 Ag -0.001601 0.085773 0.016830 18.629592 0.051910 0.012747 5 Ag 0.002785 0.075565 0.051525 0.051910 18.628249 0.060997 6 Ag 0.089874 -0.005526 0.057878 0.012747 0.060997 18.632451 7 Ag 0.090196 -0.005423 0.012761 0.057660 0.060759 0.047978 8 Ag 0.089860 -0.005415 0.012764 0.057845 0.013093 0.017399 9 Ag 0.089916 -0.005651 0.057841 0.012742 0.013071 0.056953 10 Ag 0.002824 0.076037 0.051320 0.051573 0.018039 0.013107 11 N 0.055462 0.000022 0.000365 0.000376 -0.000587 -0.004415 12 C -0.002349 0.000002 -0.000060 -0.000124 0.000049 -0.002532 13 C -0.002345 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002413 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012402 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012334 -0.000001 -0.000295 -0.000022 0.000048 -0.003256 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002381 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090196 0.089860 0.089916 0.002824 0.055462 -0.002349 2 Ag -0.005423 -0.005415 -0.005651 0.076037 0.000022 0.000002 3 Ag 0.012761 0.012764 0.057841 0.051320 0.000365 -0.000060 4 Ag 0.057660 0.057845 0.012742 0.051573 0.000376 -0.000124 5 Ag 0.060759 0.013093 0.013071 0.018039 -0.000587 0.000049 6 Ag 0.047978 0.017399 0.056953 0.013107 -0.004415 -0.002532 7 Ag 18.632048 0.056673 0.017362 0.013133 -0.004471 0.002288 8 Ag 0.056673 18.632419 0.048207 0.060707 -0.004312 0.002209 9 Ag 0.017362 0.048207 18.632836 0.060800 -0.004522 -0.002545 10 Ag 0.013133 0.060707 0.060800 18.627776 -0.000587 0.000047 11 N -0.004471 -0.004312 -0.004522 -0.000587 6.325449 0.462010 12 C 0.002288 0.002209 -0.002545 0.000047 0.462010 5.281210 13 C -0.002556 -0.002538 0.002285 0.000048 0.462045 -0.197098 14 C 0.000663 0.000681 -0.000635 -0.000021 -0.043332 0.452394 15 H -0.003244 -0.003284 0.001951 0.000047 -0.026621 0.328397 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043327 -0.028788 17 H 0.001950 0.001923 -0.003221 0.000052 -0.026613 0.006387 18 C 0.000011 0.000008 0.000011 0.000000 -0.035030 -0.076329 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000149 -0.000291 0.000001 0.003477 0.000808 21 H -0.000014 -0.000013 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002345 -0.002413 0.012402 -0.002406 0.012334 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001941 0.000671 -0.003256 0.000010 7 Ag -0.002556 0.000663 -0.003244 -0.000635 0.001950 0.000011 8 Ag -0.002538 0.000681 -0.003284 -0.000621 0.001923 0.000008 9 Ag 0.002285 -0.000635 0.001951 0.000657 -0.003221 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462045 -0.043332 -0.026621 -0.043327 -0.026613 -0.035030 12 C -0.197098 0.452394 0.328397 -0.028788 0.006387 -0.076329 13 C 5.281285 -0.028779 0.006384 0.452428 0.328400 -0.076347 14 C -0.028779 5.089211 -0.050687 -0.057355 -0.000958 0.527752 15 H 0.006384 -0.050687 0.482291 -0.000958 -0.000069 0.004414 16 C 0.452428 -0.057355 -0.000958 5.089150 -0.050678 0.527753 17 H 0.328400 -0.000958 -0.000069 -0.050678 0.482336 0.004417 18 C -0.076347 0.527752 0.004414 0.527753 0.004417 5.005405 19 H 0.000807 0.312891 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324390 19 20 21 1 Ag 0.002386 0.002381 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000149 -0.000013 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000808 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312891 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324390 19 H 0.473478 -0.000076 -0.001647 20 H -0.000076 0.473490 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084428 2 Ag -0.249694 3 Ag 0.025917 4 Ag 0.025007 5 Ag 0.024439 6 Ag 0.022274 7 Ag 0.023002 8 Ag 0.022535 9 Ag 0.022097 10 Ag 0.025119 11 N -0.118684 12 C -0.212091 13 C -0.212235 14 C -0.178830 15 H 0.245398 16 C -0.178800 17 H 0.245360 18 C -0.166427 19 H 0.238580 20 H 0.238573 21 H 0.242888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084428 2 Ag -0.249694 3 Ag 0.025917 4 Ag 0.025007 5 Ag 0.024439 6 Ag 0.022274 7 Ag 0.023002 8 Ag 0.022535 9 Ag 0.022097 10 Ag 0.025119 11 N -0.118684 12 C 0.033307 13 C 0.033125 14 C 0.059750 15 H 0.000000 16 C 0.059773 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.8422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6223 Y= -0.0017 Z= -0.0010 Tot= 9.6223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9020 YY= -226.3543 ZZ= -236.6853 XY= 0.0502 XZ= 0.0389 YZ= 0.0260 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0785 YY= -11.3737 ZZ= -21.7048 XY= 0.0502 XZ= 0.0389 YZ= 0.0260 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9720 YYY= 0.0414 ZZZ= 0.0575 XYY= 64.5162 XXY= -0.0042 XXZ= -0.0013 XZZ= 135.7627 YZZ= 0.0300 YYZ= 0.0119 XYZ= -0.1841 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1106 YYYY= -2406.1654 ZZZZ= -2207.0545 XXXY= 0.8497 XXXZ= 0.9464 YYYX= -0.2564 YYYZ= -0.0183 ZZZX= -0.2435 ZZZY= -0.1952 XXYY= -2540.3324 XXZZ= -3001.1595 YYZZ= -782.6864 XXYZ= 1.2819 YYXZ= -0.0027 ZZXY= -0.1878 N-N= 3.261305097019D+03 E-N=-1.023210347012D+04 KE= 7.865515025682D+02 Exact polarizability: 707.293 -0.068 410.392 -0.062 0.076 377.522 Approx polarizability:1512.862 -0.0931091.835 -0.085 0.2361004.283 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 6 11:04:31 2008, MaxMem= 1009254400 cpu: 28.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 8 IXYZ=1 IStep= 1. Leave Link 106 at Thu Nov 6 11:04:32 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2439167462 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 6 11:04:32 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Thu Nov 6 11:04:39 2008, MaxMem= 1009254400 cpu: 262.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 6 11:04:40 2008, MaxMem= 1009254400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 6 11:04:40 2008, MaxMem= 1009254400 cpu: 14.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564672983 DIIS: error= 1.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564672983 IErMin= 1 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 2.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.69D-06 MaxDP=1.47D-04 OVMax= 2.08D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.69D-06 CP: 1.00D+00 E= -1706.29564677891 Delta-E= -0.000000049078 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564677891 IErMin= 2 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 2.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.581D-01 0.942D+00 Coeff: 0.581D-01 0.942D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.40D-07 MaxDP=3.33D-05 DE=-4.91D-08 OVMax= 4.02D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 9.36D-07 CP: 1.00D+00 9.77D-01 E= -1706.29564678109 Delta-E= -0.000000002181 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564678109 IErMin= 2 ErrMin= 1.57D-06 ErrMax= 1.71D-06 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.878D-02 0.448D+00 0.561D+00 Coeff: -0.878D-02 0.448D+00 0.561D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=1.33D-05 DE=-2.18D-09 OVMax= 4.08D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.76D-07 CP: 1.00D+00 1.02D+00 7.26D-01 E= -1706.29564678265 Delta-E= -0.000000001557 Rises=F Damp=F DIIS: error= 7.77D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564678265 IErMin= 4 ErrMin= 7.77D-07 ErrMax= 7.77D-07 EMaxC= 1.00D-01 BMatC= 2.23D-10 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-02 0.229D+00 0.361D+00 0.417D+00 Coeff: -0.764D-02 0.229D+00 0.361D+00 0.417D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=5.58D-06 DE=-1.56D-09 OVMax= 1.61D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.02D+00 7.64D-01 8.02D-01 E= -1706.29564678447 Delta-E= -0.000000001826 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564678447 IErMin= 5 ErrMin= 2.48D-07 ErrMax= 2.48D-07 EMaxC= 1.00D-01 BMatC= 2.92D-11 BMatP= 2.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-02 0.547D-01 0.141D+00 0.269D+00 0.538D+00 Coeff: -0.330D-02 0.547D-01 0.141D+00 0.269D+00 0.538D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.15D-08 MaxDP=2.34D-06 DE=-1.83D-09 OVMax= 9.62D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.01D-08 CP: 1.00D+00 1.02D+00 7.88D-01 9.00D-01 8.89D-01 E= -1706.29564678289 Delta-E= 0.000000001581 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564678447 IErMin= 6 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 8.21D-12 BMatP= 2.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.513D-04-0.351D-01-0.170D-03 0.837D-01 0.387D+00 0.564D+00 Coeff: 0.513D-04-0.351D-01-0.170D-03 0.837D-01 0.387D+00 0.564D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.35D-08 MaxDP=1.25D-06 DE= 1.58D-09 OVMax= 8.67D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.21D-08 CP: 1.00D+00 1.02D+00 8.06D-01 9.62D-01 1.13D+00 CP: 9.87D-01 E= -1706.29564678100 Delta-E= 0.000000001890 Rises=F Damp=F DIIS: error= 4.34D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1706.29564678447 IErMin= 7 ErrMin= 4.34D-08 ErrMax= 4.34D-08 EMaxC= 1.00D-01 BMatC= 8.99D-13 BMatP= 8.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.363D-01-0.368D-01-0.162D-01 0.640D-01 0.282D+00 Coeff-Com: 0.743D+00 Coeff: 0.104D-02-0.363D-01-0.368D-01-0.162D-01 0.640D-01 0.282D+00 Coeff: 0.743D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=1.05D-06 DE= 1.89D-09 OVMax= 5.78D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 1.02D+00 8.23D-01 1.02D+00 1.19D+00 CP: 1.16D+00 1.11D+00 E= -1706.29564678359 Delta-E= -0.000000002591 Rises=F Damp=F DIIS: error= 2.66D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -1706.29564678447 IErMin= 8 ErrMin= 2.66D-08 ErrMax= 2.66D-08 EMaxC= 1.00D-01 BMatC= 2.58D-13 BMatP= 8.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-03-0.141D-01-0.175D-01-0.182D-01-0.261D-01 0.626D-01 Coeff-Com: 0.439D+00 0.573D+00 Coeff: 0.510D-03-0.141D-01-0.175D-01-0.182D-01-0.261D-01 0.626D-01 Coeff: 0.439D+00 0.573D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.80D-09 MaxDP=2.82D-07 DE=-2.59D-09 OVMax= 1.82D-06 SCF Done: E(RB+HF-LYP) = -1706.29564678 A.U. after 8 cycles Convg = 0.9797D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514371267D+02 PE=-1.023198164149D+04 EE= 4.477890640834D+03 Leave Link 502 at Thu Nov 6 11:05:08 2008, MaxMem= 1009254400 cpu: 1143.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12033297D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44876126D-01 Leave Link 801 at Thu Nov 6 11:05:09 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.15D+02 Max=1.47D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.92D+02 Max=3.35D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.80D+03 Max=9.52D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.46D+04 Max=3.60D+06 LinEq1: Iter= 5 NonCon= 21 RMS=5.02D+04 Max=5.33D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.25D+05 Max=1.37D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.94D+05 Max=2.48D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.26D+05 Max=1.19D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.46D+05 Max=2.74D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.26D+05 Max=9.70D+07 LinEq1: Iter= 11 NonCon= 21 RMS=3.72D+06 Max=4.27D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.14D+07 Max=1.02D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.38D+07 Max=2.50D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.85D+07 Max=3.67D+09 LinEq1: Iter= 15 NonCon= 21 RMS=1.04D+08 Max=1.27D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.22D+08 Max=2.56D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.04D+08 Max=3.50D+10 LinEq1: Iter= 18 NonCon= 21 RMS=7.98D+08 Max=8.02D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.17D+09 Max=9.40D+10 LinEq1: Iter= 20 NonCon= 21 RMS=3.31D+09 Max=4.08D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.78D+09 Max=7.20D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.15D+09 Max=3.82D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.51D+09 Max=6.34D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.06D+10 Max=1.31D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.94D+09 Max=9.16D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.17D+09 Max=2.48D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.17D+09 Max=1.47D+11 LinEq1: Iter= 28 NonCon= 19 RMS=2.05D+09 Max=1.41D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.35D+09 Max=3.33D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.24D+09 Max=1.93D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.43D+09 Max=1.77D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.52D+09 Max=9.87D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.16D+09 Max=7.67D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.15D+09 Max=9.19D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.35D+08 Max=7.46D+10 LinEq1: Iter= 36 NonCon= 18 RMS=8.31D+08 Max=8.51D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.65D+08 Max=5.46D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.94D+08 Max=2.24D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.22D+08 Max=2.10D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.08D+08 Max=1.68D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.92D+08 Max=9.43D+09 LinEq1: Iter= 42 NonCon= 18 RMS=1.48D+08 Max=1.29D+10 LinEq1: Iter= 43 NonCon= 18 RMS=7.15D+07 Max=3.17D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.69D+07 Max=3.53D+09 LinEq1: Iter= 45 NonCon= 18 RMS=3.90D+07 Max=2.97D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.28D+07 Max=2.69D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.93D+07 Max=1.80D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.50D+07 Max=1.49D+09 LinEq1: Iter= 49 NonCon= 17 RMS=1.02D+07 Max=7.52D+08 LinEq1: Iter= 50 NonCon= 15 RMS=8.43D+06 Max=7.54D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.26D+06 Max=3.46D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.85D+06 Max=3.30D+08 LinEq1: Iter= 53 NonCon= 14 RMS=3.08D+06 Max=3.53D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.24D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.31D+06 Max=7.73D+07 LinEq1: Iter= 56 NonCon= 12 RMS=9.09D+05 Max=5.14D+07 LinEq1: Iter= 57 NonCon= 12 RMS=5.05D+05 Max=2.16D+07 LinEq1: Iter= 58 NonCon= 10 RMS=3.51D+05 Max=2.35D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.48D+05 Max=9.23D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.44D+05 Max=9.33D+06 LinEq1: Iter= 61 NonCon= 9 RMS=8.44D+04 Max=5.60D+06 LinEq1: Iter= 62 NonCon= 9 RMS=6.27D+04 Max=4.80D+06 LinEq1: Iter= 63 NonCon= 9 RMS=4.19D+04 Max=2.45D+06 LinEq1: Iter= 64 NonCon= 9 RMS=4.35D+04 Max=2.23D+06 LinEq1: Iter= 65 NonCon= 9 RMS=2.86D+04 Max=9.94D+05 LinEq1: Iter= 66 NonCon= 9 RMS=1.22D+04 Max=4.07D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.68D+03 Max=2.00D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.68D+03 Max=1.88D+05 LinEq1: Iter= 69 NonCon= 9 RMS=2.40D+03 Max=2.07D+05 LinEq1: Iter= 70 NonCon= 9 RMS=1.82D+03 Max=1.19D+05 LinEq1: Iter= 71 NonCon= 9 RMS=8.81D+02 Max=4.22D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.17D+02 Max=4.41D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.27D+02 Max=2.30D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.41D+01 Max=5.03D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.27D+01 Max=1.70D+03 LinEq1: Iter= 76 NonCon= 9 RMS=6.79D+00 Max=5.50D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.20D+00 Max=3.12D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.69D+00 Max=1.10D+02 LinEq1: Iter= 79 NonCon= 9 RMS=6.44D-01 Max=2.72D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.31D-01 Max=1.09D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.29D-01 Max=7.41D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.24D-02 Max=3.61D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.61D-02 Max=1.49D+00 LinEq1: Iter= 84 NonCon= 9 RMS=8.72D-03 Max=8.10D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.13D-03 Max=2.55D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.64D-04 Max=5.93D-02 LinEq1: Iter= 87 NonCon= 6 RMS=3.43D-04 Max=3.09D-02 LinEq1: Iter= 88 NonCon= 6 RMS=1.15D-04 Max=6.81D-03 LinEq1: Iter= 89 NonCon= 6 RMS=3.42D-05 Max=1.95D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.38D-05 Max=7.79D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.09D-06 Max=3.07D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.63D-06 Max=9.00D-05 LinEq1: Iter= 93 NonCon= 6 RMS=8.51D-07 Max=3.95D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.42D-07 Max=1.03D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.14D-07 Max=7.75D-06 LinEq1: Iter= 96 NonCon= 6 RMS=4.69D-08 Max=2.70D-06 LinEq1: Iter= 97 NonCon= 6 RMS=1.46D-08 Max=8.96D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.76D-09 Max=6.08D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.11D-09 Max=1.90D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.05D-09 Max=5.98D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707330D+03 2 -0.885244D-01 0.410411D+03 3 -0.412343D-01 0.632859D-01 0.377542D+03 Isotropic polarizability for W= 0.000000 498.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853876D+03 2 -0.134151D+00 0.452914D+03 3 -0.510967D-01 0.582075D-01 0.419293D+03 Isotropic polarizability for W= 0.058042 575.36 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979668D+03 2 -0.170999D+00 0.483369D+03 3 -0.829483D-01 0.533811D-01 0.449320D+03 Isotropic polarizability for W= 0.072323 637.45 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152195D+04 2 -0.512924D+00 0.541517D+03 3 -0.341877D+00 0.409161D-01 0.506907D+03 Isotropic polarizability for W= 0.088645 856.79 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.266541D+05 2 0.125316D+02 0.861039D+03 3 0.504381D+01 -0.136996D-01 0.818814D+03 Isotropic polarizability for W= 0.123144 -8324.77 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196806D+03 2 0.289431D+01 0.252414D+04 3 0.998586D+00 -0.118297D+00 0.191452D+04 Isotropic polarizability for W= 0.140195 1413.95 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645804D+03 2 0.283675D+01 -0.138547D+04 3 -0.527807D-01 -0.249684D+01 -0.512706D+03 Isotropic polarizability for W= 0.154452 -847.99 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707330D+03-0.885244D-01-0.412343D-01 2-0.885244D-01 0.410411D+03 0.632859D-01 3-0.412343D-01 0.632859D-01 0.377542D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853876D+03-0.134151D+00-0.510967D-01 2-0.134151D+00 0.452914D+03 0.582075D-01 3-0.510967D-01 0.582075D-01 0.419293D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979668D+03-0.170999D+00-0.829483D-01 2-0.170999D+00 0.483369D+03 0.533811D-01 3-0.829483D-01 0.533811D-01 0.449320D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152195D+04-0.512924D+00-0.341877D+00 2-0.512924D+00 0.541517D+03 0.409161D-01 3-0.341877D+00 0.409161D-01 0.506907D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.266541D+05 0.125316D+02 0.504381D+01 2 0.125316D+02 0.861039D+03-0.136996D-01 3 0.504381D+01-0.136996D-01 0.818814D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196806D+03 0.289431D+01 0.998586D+00 2 0.289431D+01 0.252414D+04-0.118297D+00 3 0.998586D+00-0.118297D+00 0.191452D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645804D+03 0.283675D+01-0.527807D-01 2 0.283675D+01-0.138547D+04-0.249684D+01 3-0.527807D-01-0.249684D+01-0.512706D+03 Leave Link 1002 at Thu Nov 6 12:29:51 2008, MaxMem= 1009254400 cpu: 240504.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26558 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60143 -3.58411 Alpha occ. eigenvalues -- -3.57531 -2.24283 -2.24224 -2.24224 -2.24223 Alpha occ. eigenvalues -- -2.24214 -2.24176 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24027 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23899 -2.23895 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23853 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22276 -2.22238 -2.22105 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21256 -0.98558 -0.84018 -0.80082 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36733 -0.36613 Alpha occ. eigenvalues -- -0.36562 -0.36447 -0.36191 -0.36002 -0.35998 Alpha occ. eigenvalues -- -0.35596 -0.35493 -0.35488 -0.35439 -0.35392 Alpha occ. eigenvalues -- -0.35120 -0.35110 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33266 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32404 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30481 -0.30219 -0.30211 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29909 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21901 -0.19403 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08870 -0.07545 -0.07512 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00618 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00687 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12187 0.12299 Alpha virt. eigenvalues -- 0.13650 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21073 0.21249 0.21327 0.21552 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23984 0.24624 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27196 0.27485 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30051 0.30097 0.30793 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34793 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37029 0.37685 0.38980 0.40923 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44333 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53071 0.54771 0.55199 0.56759 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57994 0.58716 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63452 0.66777 Alpha virt. eigenvalues -- 0.67063 0.67367 0.67415 0.67470 0.67744 Alpha virt. eigenvalues -- 0.67888 0.68722 0.71430 0.72305 0.72705 Alpha virt. eigenvalues -- 0.73495 0.74234 0.74251 0.74977 0.76641 Alpha virt. eigenvalues -- 0.76658 0.76733 0.79799 0.82920 0.86139 Alpha virt. eigenvalues -- 0.88181 0.89606 0.89610 0.90362 0.92012 Alpha virt. eigenvalues -- 0.92932 0.94183 0.94376 0.94881 0.94949 Alpha virt. eigenvalues -- 1.00588 1.00657 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06307 1.06545 1.08496 1.08748 1.08943 Alpha virt. eigenvalues -- 1.09582 1.12233 1.12381 1.13003 1.13199 Alpha virt. eigenvalues -- 1.13330 1.14224 1.19710 1.20961 1.21197 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51885 1.59056 1.65572 Alpha virt. eigenvalues -- 1.67166 1.82777 1.83352 2.60532 2.81325 Alpha virt. eigenvalues -- 2.83612 3.42077 3.92856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658843 -0.008759 -0.001481 -0.001588 0.002803 0.089891 2 Ag -0.008759 18.957090 0.086122 0.085647 0.075640 -0.005512 3 Ag -0.001481 0.086122 18.628669 0.016836 0.051475 0.057897 4 Ag -0.001588 0.085647 0.016836 18.629455 0.051891 0.012716 5 Ag 0.002803 0.075640 0.051475 0.051891 18.628233 0.061016 6 Ag 0.089891 -0.005512 0.057897 0.012716 0.061016 18.632596 7 Ag 0.090095 -0.005409 0.012756 0.057756 0.060767 0.047963 8 Ag 0.089836 -0.005464 0.012750 0.058085 0.013079 0.017455 9 Ag 0.089820 -0.005636 0.057861 0.012688 0.013065 0.056936 10 Ag 0.002833 0.075903 0.051297 0.051632 0.018045 0.013073 11 N 0.055475 0.000022 0.000365 0.000376 -0.000586 -0.004409 12 C -0.002355 0.000002 -0.000060 -0.000124 0.000049 -0.002535 13 C -0.002335 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002411 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012404 -0.000001 -0.000021 -0.000298 0.000050 0.001940 16 C -0.002405 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003259 18 C -0.003747 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002387 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090095 0.089836 0.089820 0.002833 0.055475 -0.002355 2 Ag -0.005409 -0.005464 -0.005636 0.075903 0.000022 0.000002 3 Ag 0.012756 0.012750 0.057861 0.051297 0.000365 -0.000060 4 Ag 0.057756 0.058085 0.012688 0.051632 0.000376 -0.000124 5 Ag 0.060767 0.013079 0.013065 0.018045 -0.000586 0.000049 6 Ag 0.047963 0.017455 0.056936 0.013073 -0.004409 -0.002535 7 Ag 18.631966 0.056641 0.017354 0.013082 -0.004467 0.002287 8 Ag 0.056641 18.632180 0.048179 0.060966 -0.004334 0.002220 9 Ag 0.017354 0.048179 18.632753 0.060886 -0.004522 -0.002545 10 Ag 0.013082 0.060966 0.060886 18.627630 -0.000588 0.000047 11 N -0.004467 -0.004334 -0.004522 -0.000588 6.325459 0.462009 12 C 0.002287 0.002220 -0.002545 0.000047 0.462009 5.281207 13 C -0.002557 -0.002541 0.002285 0.000048 0.462040 -0.197097 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043334 0.452397 15 H -0.003248 -0.003279 0.001951 0.000047 -0.026619 0.328395 16 C -0.000635 -0.000622 0.000657 -0.000022 -0.043328 -0.028788 17 H 0.001951 0.001926 -0.003221 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076326 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018059 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002335 -0.002411 0.012404 -0.002405 0.012333 -0.003747 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000050 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001940 0.000671 -0.003259 0.000009 7 Ag -0.002557 0.000664 -0.003248 -0.000635 0.001951 0.000011 8 Ag -0.002541 0.000681 -0.003279 -0.000622 0.001926 0.000009 9 Ag 0.002285 -0.000635 0.001951 0.000657 -0.003221 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462040 -0.043334 -0.026619 -0.043328 -0.026614 -0.035029 12 C -0.197097 0.452397 0.328395 -0.028788 0.006386 -0.076326 13 C 5.281289 -0.028780 0.006385 0.452429 0.328401 -0.076345 14 C -0.028780 5.089204 -0.050686 -0.057355 -0.000958 0.527750 15 H 0.006385 -0.050686 0.482284 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089146 -0.050679 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050679 0.482344 0.004416 18 C -0.076345 0.527750 0.004414 0.527752 0.004416 5.005402 19 H 0.000807 0.312893 0.001972 0.004624 0.000004 -0.018147 20 H -0.018056 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002387 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018059 0.000807 0.004175 13 C 0.000807 -0.018056 0.004177 14 C 0.312893 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476901 Mulliken atomic charges: 1 1 Ag -0.084387 2 Ag -0.249647 3 Ag 0.025903 4 Ag 0.024960 5 Ag 0.024419 6 Ag 0.022103 7 Ag 0.023178 8 Ag 0.022389 9 Ag 0.022267 10 Ag 0.025089 11 N -0.118686 12 C -0.212093 13 C -0.212244 14 C -0.178826 15 H 0.245403 16 C -0.178797 17 H 0.245354 18 C -0.166428 19 H 0.238581 20 H 0.238574 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084387 2 Ag -0.249647 3 Ag 0.025903 4 Ag 0.024960 5 Ag 0.024419 6 Ag 0.022103 7 Ag 0.023178 8 Ag 0.022389 9 Ag 0.022267 10 Ag 0.025089 11 N -0.118686 12 C 0.033309 13 C 0.033110 14 C 0.059755 15 H 0.000000 16 C 0.059776 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12543.0092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6229 Y= -0.0018 Z= -0.0010 Tot= 9.6229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8972 YY= -226.3555 ZZ= -236.6864 XY= 0.0530 XZ= 0.0361 YZ= 0.0207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0825 YY= -11.3758 ZZ= -21.7067 XY= 0.0530 XZ= 0.0361 YZ= 0.0207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.8636 YYY= 0.0397 ZZZ= 0.0591 XYY= 64.5553 XXY= 0.0051 XXZ= -0.0091 XZZ= 135.8017 YZZ= 0.0348 YYZ= 0.0072 XYZ= -0.1892 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.2846 YYYY= -2406.1832 ZZZZ= -2207.0710 XXXY= 1.0903 XXXZ= 0.6987 YYYX= -0.0962 YYYZ= -0.0564 ZZZX= -0.4044 ZZZY= -0.2342 XXYY= -2540.3708 XXZZ= -3001.1988 YYZZ= -782.6930 XXYZ= 1.2822 YYXZ= -0.0556 ZZXY= -0.1354 N-N= 3.261243916746D+03 E-N=-1.023198164907D+04 KE= 7.865514371267D+02 Exact polarizability: 707.330 -0.089 410.411 -0.041 0.063 377.542 Approx polarizability:1513.188 -0.1531091.878 -0.023 0.1271004.326 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 6 12:29:52 2008, MaxMem= 1009254400 cpu: 34.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 8 IXYZ=1 IStep= 2. Leave Link 106 at Thu Nov 6 12:29:52 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2103983205 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 6 12:29:53 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Thu Nov 6 12:30:00 2008, MaxMem= 1009254400 cpu: 184.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 6 12:30:00 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 6 12:30:01 2008, MaxMem= 1009254400 cpu: 16.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564673355 DIIS: error= 1.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564673355 IErMin= 1 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=1.22D-04 OVMax= 9.72D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 3.42D-06 CP: 1.00D+00 E= -1706.29564677464 Delta-E= -0.000000041093 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564677464 IErMin= 2 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D+00 0.898D+00 Coeff: 0.102D+00 0.898D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.94D-07 MaxDP=2.24D-05 DE=-4.11D-08 OVMax= 2.88D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.92D-07 CP: 1.00D+00 9.84D-01 E= -1706.29564677567 Delta-E= -0.000000001035 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564677567 IErMin= 3 ErrMin= 1.64D-06 ErrMax= 1.64D-06 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 2.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.466D+00 0.544D+00 Coeff: -0.103D-01 0.466D+00 0.544D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=1.12D-05 DE=-1.04D-09 OVMax= 2.50D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.24D-07 CP: 1.00D+00 1.02D+00 6.94D-01 E= -1706.29564677846 Delta-E= -0.000000002789 Rises=F Damp=F DIIS: error= 7.61D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564677846 IErMin= 4 ErrMin= 7.61D-07 ErrMax= 7.61D-07 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-02 0.251D+00 0.330D+00 0.427D+00 Coeff: -0.848D-02 0.251D+00 0.330D+00 0.427D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=3.83D-06 DE=-2.79D-09 OVMax= 9.14D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 8.56D-08 CP: 1.00D+00 1.02D+00 7.10D-01 7.28D-01 E= -1706.29564677798 Delta-E= 0.000000000481 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.29564677846 IErMin= 5 ErrMin= 2.97D-07 ErrMax= 2.97D-07 EMaxC= 1.00D-01 BMatC= 2.11D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-02 0.733D-01 0.123D+00 0.284D+00 0.523D+00 Coeff: -0.385D-02 0.733D-01 0.123D+00 0.284D+00 0.523D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.67D-08 MaxDP=1.18D-06 DE= 4.81D-10 OVMax= 5.19D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.98D-08 CP: 1.00D+00 1.02D+00 7.06D-01 7.81D-01 7.64D-01 E= -1706.29564677853 Delta-E= -0.000000000550 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564677853 IErMin= 6 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 4.14D-12 BMatP= 2.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-03-0.961D-02 0.724D-02 0.102D+00 0.360D+00 0.540D+00 Coeff: -0.477D-03-0.961D-02 0.724D-02 0.102D+00 0.360D+00 0.540D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=6.06D-07 DE=-5.50D-10 OVMax= 3.10D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 1.02D+00 7.17D-01 8.11D-01 8.91D-01 CP: 9.01D-01 E= -1706.29564677368 Delta-E= 0.000000004854 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29564677853 IErMin= 7 ErrMin= 2.52D-08 ErrMax= 2.52D-08 EMaxC= 1.00D-01 BMatC= 3.00D-13 BMatP= 4.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-03-0.190D-01-0.174D-01 0.991D-02 0.924D-01 0.257D+00 Coeff-Com: 0.677D+00 Coeff: 0.437D-03-0.190D-01-0.174D-01 0.991D-02 0.924D-01 0.257D+00 Coeff: 0.677D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=2.75D-07 DE= 4.85D-09 OVMax= 2.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.93D-09 CP: 1.00D+00 1.02D+00 7.23D-01 8.36D-01 9.14D-01 CP: 1.01D+00 1.15D+00 E= -1706.29564677394 Delta-E= -0.000000000258 Rises=F Damp=F DIIS: error= 2.12D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1706.29564677853 IErMin= 8 ErrMin= 2.12D-08 ErrMax= 2.12D-08 EMaxC= 1.00D-01 BMatC= 6.34D-14 BMatP= 3.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-03-0.842D-02-0.943D-02-0.893D-02-0.506D-02 0.400D-01 Coeff-Com: 0.340D+00 0.652D+00 Coeff: 0.291D-03-0.842D-02-0.943D-02-0.893D-02-0.506D-02 0.400D-01 Coeff: 0.340D+00 0.652D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.06D-09 MaxDP=1.47D-07 DE=-2.58D-10 OVMax= 1.18D-06 SCF Done: E(RB+HF-LYP) = -1706.29564677 A.U. after 8 cycles Convg = 0.5058D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514368484D+02 PE=-1.023191498035D+04 EE= 4.477857498410D+03 Leave Link 502 at Thu Nov 6 12:30:27 2008, MaxMem= 1009254400 cpu: 1063.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12030630D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44873454D-01 Leave Link 801 at Thu Nov 6 12:30:28 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.60D+00 Max=1.00D+03 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.08D+02 Max=1.41D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.82D+02 Max=3.09D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.14D+03 Max=8.99D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.26D+04 Max=3.32D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.66D+04 Max=5.34D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.16D+05 Max=1.27D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.81D+05 Max=2.30D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.36D+05 Max=1.19D+07 LinEq1: Iter= 9 NonCon= 21 RMS=3.58D+05 Max=4.05D+07 LinEq1: Iter= 10 NonCon= 21 RMS=1.15D+06 Max=1.30D+08 LinEq1: Iter= 11 NonCon= 21 RMS=5.04D+06 Max=6.32D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.46D+07 Max=1.31D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.36D+07 Max=2.88D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.67D+07 Max=3.64D+09 LinEq1: Iter= 15 NonCon= 21 RMS=8.69D+07 Max=1.05D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.15D+08 Max=2.38D+10 LinEq1: Iter= 17 NonCon= 21 RMS=2.81D+08 Max=3.81D+10 LinEq1: Iter= 18 NonCon= 21 RMS=7.63D+08 Max=8.08D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.08D+09 Max=7.26D+10 LinEq1: Iter= 20 NonCon= 21 RMS=2.52D+09 Max=3.69D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.33D+09 Max=6.32D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.26D+09 Max=3.85D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.94D+09 Max=6.80D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.16D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=8.09D+09 Max=9.41D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.18D+09 Max=2.38D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.16D+09 Max=1.47D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.06D+09 Max=1.38D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.28D+09 Max=2.61D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.17D+09 Max=1.43D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.38D+09 Max=1.41D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.57D+09 Max=1.02D+11 LinEq1: Iter= 33 NonCon= 18 RMS=1.18D+09 Max=7.52D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.22D+09 Max=9.88D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.94D+08 Max=7.82D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.42D+08 Max=9.97D+10 LinEq1: Iter= 37 NonCon= 18 RMS=8.05D+08 Max=6.06D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.26D+08 Max=3.53D+10 LinEq1: Iter= 39 NonCon= 18 RMS=3.46D+08 Max=3.90D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.81D+08 Max=1.91D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.99D+08 Max=1.83D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.68D+08 Max=1.28D+10 LinEq1: Iter= 43 NonCon= 18 RMS=1.00D+08 Max=7.71D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.50D+07 Max=7.11D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.21D+07 Max=3.77D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.77D+07 Max=2.74D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.11D+07 Max=1.90D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.78D+07 Max=2.07D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.08D+07 Max=8.90D+08 LinEq1: Iter= 50 NonCon= 15 RMS=7.81D+06 Max=4.07D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.62D+06 Max=4.11D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.43D+06 Max=2.62D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.91D+06 Max=3.96D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.26D+06 Max=1.28D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.28D+06 Max=7.14D+07 LinEq1: Iter= 56 NonCon= 12 RMS=9.29D+05 Max=5.50D+07 LinEq1: Iter= 57 NonCon= 12 RMS=5.18D+05 Max=2.29D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.57D+05 Max=2.04D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.47D+05 Max=9.53D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.35D+05 Max=8.17D+06 LinEq1: Iter= 61 NonCon= 9 RMS=7.24D+04 Max=3.43D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.20D+04 Max=2.63D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.96D+04 Max=1.82D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.70D+04 Max=1.06D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.68D+04 Max=2.07D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.07D+04 Max=8.38D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.72D+03 Max=5.31D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.73D+03 Max=3.66D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.57D+03 Max=3.06D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.38D+03 Max=1.24D+05 LinEq1: Iter= 71 NonCon= 9 RMS=1.03D+03 Max=7.72D+04 LinEq1: Iter= 72 NonCon= 9 RMS=5.50D+02 Max=6.05D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.70D+02 Max=1.88D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.86D+01 Max=5.11D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.53D+01 Max=1.70D+03 LinEq1: Iter= 76 NonCon= 9 RMS=1.06D+01 Max=7.29D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.99D+00 Max=1.92D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.90D+00 Max=1.46D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.97D-01 Max=4.05D+01 LinEq1: Iter= 80 NonCon= 9 RMS=3.45D-01 Max=2.48D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.68D-01 Max=8.76D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.57D-02 Max=2.96D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.87D-02 Max=1.62D+00 LinEq1: Iter= 84 NonCon= 8 RMS=1.03D-02 Max=1.04D+00 LinEq1: Iter= 85 NonCon= 6 RMS=3.24D-03 Max=2.80D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.62D-04 Max=5.64D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.90D-04 Max=2.75D-02 LinEq1: Iter= 88 NonCon= 6 RMS=1.11D-04 Max=6.41D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.91D-05 Max=1.49D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.25D-05 Max=7.16D-04 LinEq1: Iter= 91 NonCon= 6 RMS=3.79D-06 Max=2.82D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.42D-06 Max=7.65D-05 LinEq1: Iter= 93 NonCon= 6 RMS=9.15D-07 Max=6.11D-05 LinEq1: Iter= 94 NonCon= 6 RMS=3.45D-07 Max=1.84D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.11D-07 Max=4.64D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.90D-08 Max=3.01D-06 LinEq1: Iter= 97 NonCon= 6 RMS=1.71D-08 Max=8.63D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.84D-09 Max=6.59D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.33D-09 Max=2.10D-07 LinEq1: Iter=100 NonCon= 0 RMS=9.94D-10 Max=4.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707327D+03 2 -0.859460D-01 0.410420D+03 3 -0.462376D-01 0.581789D-01 0.377545D+03 Isotropic polarizability for W= 0.000000 498.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853886D+03 2 -0.127975D+00 0.452924D+03 3 -0.597561D-01 0.515229D-01 0.419296D+03 Isotropic polarizability for W= 0.058042 575.37 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979687D+03 2 -0.171041D+00 0.483379D+03 3 -0.892558D-01 0.453987D-01 0.449323D+03 Isotropic polarizability for W= 0.072323 637.46 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152200D+04 2 -0.490084D+00 0.541527D+03 3 -0.353083D+00 0.272644D-01 0.506909D+03 Isotropic polarizability for W= 0.088645 856.81 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267247D+05 2 0.130087D+02 0.860926D+03 3 0.558123D+01 0.382584D-01 0.818848D+03 Isotropic polarizability for W= 0.123144 -8348.32 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.195829D+03 2 0.279156D+01 0.252410D+04 3 0.135187D+01 0.815438D-01 0.191482D+04 Isotropic polarizability for W= 0.140195 1414.36 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644233D+03 2 0.251908D+01 -0.138423D+04 3 0.353043D+00 -0.172967D+01 -0.511855D+03 Isotropic polarizability for W= 0.154452 -846.77 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707327D+03-0.859460D-01-0.462376D-01 2-0.859460D-01 0.410420D+03 0.581789D-01 3-0.462376D-01 0.581789D-01 0.377545D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853886D+03-0.127975D+00-0.597561D-01 2-0.127975D+00 0.452924D+03 0.515229D-01 3-0.597561D-01 0.515229D-01 0.419296D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979687D+03-0.171041D+00-0.892558D-01 2-0.171041D+00 0.483379D+03 0.453987D-01 3-0.892558D-01 0.453987D-01 0.449323D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152200D+04-0.490084D+00-0.353083D+00 2-0.490084D+00 0.541527D+03 0.272644D-01 3-0.353083D+00 0.272644D-01 0.506909D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267247D+05 0.130087D+02 0.558123D+01 2 0.130087D+02 0.860926D+03 0.382584D-01 3 0.558123D+01 0.382584D-01 0.818848D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.195829D+03 0.279156D+01 0.135187D+01 2 0.279156D+01 0.252410D+04 0.815438D-01 3 0.135187D+01 0.815438D-01 0.191482D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644233D+03 0.251908D+01 0.353043D+00 2 0.251908D+01-0.138423D+04-0.172967D+01 3 0.353043D+00-0.172967D+01-0.511855D+03 Leave Link 1002 at Thu Nov 6 13:56:51 2008, MaxMem= 1009254400 cpu: 254662.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37982 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60219 -3.60204 -3.60204 -3.60188 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58409 Alpha occ. eigenvalues -- -3.57531 -2.24283 -2.24225 -2.24224 -2.24223 Alpha occ. eigenvalues -- -2.24214 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24027 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23895 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23853 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22274 -2.22236 -2.22103 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84017 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50575 -0.46911 Alpha occ. eigenvalues -- -0.44383 -0.43230 -0.40197 -0.36733 -0.36611 Alpha occ. eigenvalues -- -0.36561 -0.36447 -0.36191 -0.36003 -0.35998 Alpha occ. eigenvalues -- -0.35595 -0.35493 -0.35489 -0.35439 -0.35392 Alpha occ. eigenvalues -- -0.35119 -0.35110 -0.34351 -0.34333 -0.33874 Alpha occ. eigenvalues -- -0.33867 -0.33767 -0.33416 -0.33268 -0.33267 Alpha occ. eigenvalues -- -0.33243 -0.32917 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31253 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30721 -0.30480 -0.30219 -0.30210 -0.30117 Alpha occ. eigenvalues -- -0.30044 -0.29909 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27572 -0.21900 -0.19405 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07514 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00669 0.00688 0.01462 0.01524 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09590 0.09779 0.09937 0.10016 0.10045 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11793 0.12094 0.12163 0.12187 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21074 0.21248 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24622 0.25630 Alpha virt. eigenvalues -- 0.25762 0.26110 0.27193 0.27485 0.28512 Alpha virt. eigenvalues -- 0.28700 0.30052 0.30098 0.30795 0.31644 Alpha virt. eigenvalues -- 0.32061 0.32974 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37684 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45499 0.47382 Alpha virt. eigenvalues -- 0.53071 0.54772 0.55199 0.56760 0.56988 Alpha virt. eigenvalues -- 0.57158 0.57401 0.57994 0.58716 0.58769 Alpha virt. eigenvalues -- 0.59865 0.61029 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67063 0.67366 0.67414 0.67470 0.67742 Alpha virt. eigenvalues -- 0.67888 0.68721 0.71430 0.72306 0.72706 Alpha virt. eigenvalues -- 0.73491 0.74234 0.74249 0.74976 0.76639 Alpha virt. eigenvalues -- 0.76654 0.76732 0.79799 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88179 0.89605 0.89610 0.90357 0.92015 Alpha virt. eigenvalues -- 0.92933 0.94184 0.94373 0.94879 0.94949 Alpha virt. eigenvalues -- 1.00587 1.00662 1.03043 1.04122 1.04561 Alpha virt. eigenvalues -- 1.06304 1.06546 1.08514 1.08744 1.08948 Alpha virt. eigenvalues -- 1.09589 1.12233 1.12373 1.12996 1.13199 Alpha virt. eigenvalues -- 1.13332 1.14215 1.19710 1.20963 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51883 1.59055 1.65498 Alpha virt. eigenvalues -- 1.67166 1.82779 1.83395 2.60547 2.81313 Alpha virt. eigenvalues -- 2.83672 3.42050 3.92802 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658806 -0.008755 -0.001492 -0.001581 0.002787 0.089897 2 Ag -0.008755 18.957072 0.086088 0.085702 0.075605 -0.005505 3 Ag -0.001492 0.086088 18.628719 0.016842 0.051504 0.057912 4 Ag -0.001581 0.085702 0.016842 18.629499 0.051917 0.012731 5 Ag 0.002787 0.075605 0.051504 0.051917 18.628298 0.061035 6 Ag 0.089897 -0.005505 0.057912 0.012731 0.061035 18.632565 7 Ag 0.090135 -0.005416 0.012752 0.057667 0.060749 0.047952 8 Ag 0.089904 -0.005463 0.012743 0.057993 0.013086 0.017463 9 Ag 0.089856 -0.005629 0.057815 0.012689 0.013054 0.056890 10 Ag 0.002796 0.075946 0.051317 0.051558 0.018039 0.013091 11 N 0.055465 0.000022 0.000366 0.000375 -0.000586 -0.004405 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002535 13 C -0.002343 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000629 15 H 0.012401 -0.000001 -0.000022 -0.000298 0.000051 0.001940 16 C -0.002407 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012338 -0.000001 -0.000295 -0.000022 0.000048 -0.003259 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002381 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090135 0.089904 0.089856 0.002796 0.055465 -0.002352 2 Ag -0.005416 -0.005463 -0.005629 0.075946 0.000022 0.000002 3 Ag 0.012752 0.012743 0.057815 0.051317 0.000366 -0.000060 4 Ag 0.057667 0.057993 0.012689 0.051558 0.000375 -0.000124 5 Ag 0.060749 0.013086 0.013054 0.018039 -0.000586 0.000049 6 Ag 0.047952 0.017463 0.056890 0.013091 -0.004405 -0.002535 7 Ag 18.631951 0.056632 0.017340 0.013110 -0.004470 0.002287 8 Ag 0.056632 18.632274 0.048334 0.060933 -0.004331 0.002215 9 Ag 0.017340 0.048334 18.632649 0.060840 -0.004520 -0.002546 10 Ag 0.013110 0.060933 0.060840 18.627647 -0.000587 0.000047 11 N -0.004470 -0.004331 -0.004520 -0.000587 6.325451 0.462011 12 C 0.002287 0.002215 -0.002546 0.000047 0.462011 5.281212 13 C -0.002557 -0.002539 0.002286 0.000048 0.462044 -0.197098 14 C 0.000664 0.000679 -0.000635 -0.000021 -0.043333 0.452395 15 H -0.003246 -0.003277 0.001950 0.000047 -0.026621 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043327 -0.028788 17 H 0.001951 0.001924 -0.003222 0.000051 -0.026614 0.006387 18 C 0.000011 0.000009 0.000011 0.000000 -0.035030 -0.076328 19 H -0.000293 -0.000290 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000149 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002343 -0.002412 0.012401 -0.002407 0.012338 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000629 0.001940 0.000671 -0.003259 0.000010 7 Ag -0.002557 0.000664 -0.003246 -0.000635 0.001951 0.000011 8 Ag -0.002539 0.000679 -0.003277 -0.000621 0.001924 0.000009 9 Ag 0.002286 -0.000635 0.001950 0.000657 -0.003222 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000051 0.000000 11 N 0.462044 -0.043333 -0.026621 -0.043327 -0.026614 -0.035030 12 C -0.197098 0.452395 0.328396 -0.028788 0.006387 -0.076328 13 C 5.281286 -0.028780 0.006385 0.452428 0.328400 -0.076347 14 C -0.028780 5.089212 -0.050687 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050687 0.482290 -0.000958 -0.000069 0.004414 16 C 0.452428 -0.057355 -0.000958 5.089152 -0.050680 0.527753 17 H 0.328400 -0.000958 -0.000069 -0.050680 0.482340 0.004416 18 C -0.076347 0.527751 0.004414 0.527753 0.004416 5.005404 19 H 0.000807 0.312891 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324390 19 20 21 1 Ag 0.002386 0.002381 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000290 0.000149 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312891 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324390 19 H 0.473479 -0.000076 -0.001647 20 H -0.000076 0.473490 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084430 2 Ag -0.249670 3 Ag 0.025885 4 Ag 0.025062 5 Ag 0.024361 6 Ag 0.022100 7 Ag 0.023277 8 Ag 0.022194 9 Ag 0.022335 10 Ag 0.025158 11 N -0.118684 12 C -0.212093 13 C -0.212236 14 C -0.178829 15 H 0.245398 16 C -0.178800 17 H 0.245358 18 C -0.166428 19 H 0.238579 20 H 0.238573 21 H 0.242888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084430 2 Ag -0.249670 3 Ag 0.025885 4 Ag 0.025062 5 Ag 0.024361 6 Ag 0.022100 7 Ag 0.023277 8 Ag 0.022194 9 Ag 0.022335 10 Ag 0.025158 11 N -0.118684 12 C 0.033305 13 C 0.033122 14 C 0.059751 15 H 0.000000 16 C 0.059772 17 H 0.000000 18 C 0.076460 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12543.1158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6223 Y= -0.0017 Z= -0.0015 Tot= 9.6223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9021 YY= -226.3540 ZZ= -236.6848 XY= 0.0490 XZ= 0.0397 YZ= 0.0212 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0782 YY= -11.3737 ZZ= -21.7045 XY= 0.0490 XZ= 0.0397 YZ= 0.0212 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9028 YYY= -0.0204 ZZZ= 0.0519 XYY= 64.5365 XXY= -0.0239 XXZ= -0.0059 XZZ= 135.7783 YZZ= 0.0154 YYZ= 0.0104 XYZ= -0.1855 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.3132 YYYY= -2406.5048 ZZZZ= -2207.0560 XXXY= 0.9859 XXXZ= 0.8385 YYYX= -0.1609 YYYZ= 0.0296 ZZZX= -0.3173 ZZZY= -0.1417 XXYY= -2540.4022 XXZZ= -3001.1905 YYZZ= -782.7376 XXYZ= 1.3030 YYXZ= -0.0176 ZZXY= -0.1552 N-N= 3.261210398321D+03 E-N=-1.023191497944D+04 KE= 7.865514368484D+02 Exact polarizability: 707.327 -0.086 410.420 -0.046 0.058 377.545 Approx polarizability:1513.077 -0.1671091.942 -0.026 0.1401004.337 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 6 13:56:52 2008, MaxMem= 1009254400 cpu: 40.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 8 IXYZ=2 IStep= 1. Leave Link 106 at Thu Nov 6 13:56:53 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.3386039492 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 6 13:56:53 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Thu Nov 6 13:57:01 2008, MaxMem= 1009254400 cpu: 300.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 6 13:57:01 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 6 13:57:02 2008, MaxMem= 1009254400 cpu: 17.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564659032 DIIS: error= 1.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564659032 IErMin= 1 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=1.22D-04 OVMax= 9.71D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 3.42D-06 CP: 1.00D+00 E= -1706.29564662852 Delta-E= -0.000000038205 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564662852 IErMin= 2 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D+00 0.898D+00 Coeff: 0.102D+00 0.898D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.93D-07 MaxDP=2.23D-05 DE=-3.82D-08 OVMax= 2.86D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.91D-07 CP: 1.00D+00 9.84D-01 E= -1706.29564662957 Delta-E= -0.000000001043 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564662957 IErMin= 3 ErrMin= 1.62D-06 ErrMax= 1.62D-06 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 2.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.466D+00 0.544D+00 Coeff: -0.102D-01 0.466D+00 0.544D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=1.10D-05 DE=-1.04D-09 OVMax= 2.45D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.24D-07 CP: 1.00D+00 1.02D+00 6.96D-01 E= -1706.29564663083 Delta-E= -0.000000001268 Rises=F Damp=F DIIS: error= 7.39D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564663083 IErMin= 4 ErrMin= 7.39D-07 ErrMax= 7.39D-07 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 1.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.850D-02 0.251D+00 0.330D+00 0.428D+00 Coeff: -0.850D-02 0.251D+00 0.330D+00 0.428D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=3.68D-06 DE=-1.27D-09 OVMax= 9.09D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 8.62D-08 CP: 1.00D+00 1.02D+00 7.10D-01 7.26D-01 E= -1706.29564663179 Delta-E= -0.000000000951 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564663179 IErMin= 5 ErrMin= 2.91D-07 ErrMax= 2.91D-07 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-02 0.736D-01 0.123D+00 0.285D+00 0.522D+00 Coeff: -0.384D-02 0.736D-01 0.123D+00 0.285D+00 0.522D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.63D-08 MaxDP=1.27D-06 DE=-9.51D-10 OVMax= 5.17D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.95D-08 CP: 1.00D+00 1.02D+00 7.08D-01 7.79D-01 7.66D-01 E= -1706.29564663071 Delta-E= 0.000000001079 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564663179 IErMin= 6 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 4.17D-12 BMatP= 2.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-03-0.929D-02 0.766D-02 0.103D+00 0.360D+00 0.539D+00 Coeff: -0.495D-03-0.929D-02 0.766D-02 0.103D+00 0.360D+00 0.539D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=5.85D-07 DE= 1.08D-09 OVMax= 3.10D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 1.02D+00 7.18D-01 8.09D-01 8.91D-01 CP: 9.04D-01 E= -1706.29564663605 Delta-E= -0.000000005348 Rises=F Damp=F DIIS: error= 2.37D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564663605 IErMin= 7 ErrMin= 2.37D-08 ErrMax= 2.37D-08 EMaxC= 1.00D-01 BMatC= 2.95D-13 BMatP= 4.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-03-0.191D-01-0.176D-01 0.962D-02 0.929D-01 0.254D+00 Coeff-Com: 0.679D+00 Coeff: 0.442D-03-0.191D-01-0.176D-01 0.962D-02 0.929D-01 0.254D+00 Coeff: 0.679D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=2.95D-07 DE=-5.35D-09 OVMax= 2.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.06D-09 CP: 1.00D+00 1.02D+00 7.23D-01 8.33D-01 9.15D-01 CP: 1.01D+00 1.15D+00 E= -1706.29564663490 Delta-E= 0.000000001151 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564663605 IErMin= 8 ErrMin= 1.60D-08 ErrMax= 1.60D-08 EMaxC= 1.00D-01 BMatC= 5.68D-14 BMatP= 2.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-03-0.783D-02-0.885D-02-0.950D-02-0.887D-02 0.301D-01 Coeff-Com: 0.322D+00 0.682D+00 Coeff: 0.275D-03-0.783D-02-0.885D-02-0.950D-02-0.887D-02 0.301D-01 Coeff: 0.322D+00 0.682D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.36D-09 MaxDP=1.75D-07 DE= 1.15D-09 OVMax= 1.23D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.94D-09 CP: 1.00D+00 1.02D+00 7.24D-01 8.40D-01 9.41D-01 CP: 1.07D+00 1.31D+00 1.16D+00 E= -1706.29564663660 Delta-E= -0.000000001694 Rises=F Damp=F DIIS: error= 1.42D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29564663660 IErMin= 9 ErrMin= 1.42D-08 ErrMax= 1.42D-08 EMaxC= 1.00D-01 BMatC= 3.37D-14 BMatP= 5.68D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.586D-04 0.549D-03-0.438D-03-0.810D-02-0.306D-01-0.566D-01 Coeff-Com: -0.122D-03 0.502D+00 0.593D+00 Coeff: 0.586D-04 0.549D-03-0.438D-03-0.810D-02-0.306D-01-0.566D-01 Coeff: -0.122D-03 0.502D+00 0.593D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.19D-09 MaxDP=9.96D-08 DE=-1.69D-09 OVMax= 6.84D-07 SCF Done: E(RB+HF-LYP) = -1706.29564664 A.U. after 9 cycles Convg = 0.3193D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865515015848D+02 PE=-1.023217011325D+04 EE= 4.477984361075D+03 Leave Link 502 at Thu Nov 6 13:57:29 2008, MaxMem= 1009254400 cpu: 1194.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12033119D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44892245D-01 Leave Link 801 at Thu Nov 6 13:57:29 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.57D+00 Max=9.95D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.19D+02 Max=1.50D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.92D+02 Max=2.77D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.24D+03 Max=1.02D+06 LinEq1: Iter= 4 NonCon= 21 RMS=2.52D+04 Max=3.62D+06 LinEq1: Iter= 5 NonCon= 21 RMS=5.23D+04 Max=5.00D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.31D+05 Max=1.43D+07 LinEq1: Iter= 7 NonCon= 21 RMS=2.02D+05 Max=2.59D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.29D+05 Max=1.24D+07 LinEq1: Iter= 9 NonCon= 21 RMS=1.73D+05 Max=1.94D+07 LinEq1: Iter= 10 NonCon= 21 RMS=6.42D+05 Max=8.70D+07 LinEq1: Iter= 11 NonCon= 21 RMS=2.19D+06 Max=2.74D+08 LinEq1: Iter= 12 NonCon= 21 RMS=6.05D+06 Max=6.35D+08 LinEq1: Iter= 13 NonCon= 21 RMS=2.01D+07 Max=1.51D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.48D+07 Max=3.51D+09 LinEq1: Iter= 15 NonCon= 21 RMS=6.60D+07 Max=1.04D+10 LinEq1: Iter= 16 NonCon= 21 RMS=1.98D+08 Max=2.05D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.46D+08 Max=3.89D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.38D+08 Max=6.94D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.56D+09 Max=1.67D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.93D+09 Max=4.63D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.81D+09 Max=7.58D+11 LinEq1: Iter= 22 NonCon= 21 RMS=4.96D+09 Max=3.69D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.27D+09 Max=6.00D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.02D+10 Max=1.25D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.65D+09 Max=8.82D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.05D+09 Max=2.69D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.42D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.01D+09 Max=1.23D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.44D+09 Max=2.60D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.28D+09 Max=1.41D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.37D+09 Max=1.96D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.38D+09 Max=1.04D+11 LinEq1: Iter= 33 NonCon= 18 RMS=1.12D+09 Max=7.73D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.07D+09 Max=8.09D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.78D+08 Max=6.57D+10 LinEq1: Iter= 36 NonCon= 18 RMS=8.79D+08 Max=8.21D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.31D+08 Max=5.24D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.28D+08 Max=3.15D+10 LinEq1: Iter= 39 NonCon= 18 RMS=3.38D+08 Max=2.90D+10 LinEq1: Iter= 40 NonCon= 18 RMS=3.63D+08 Max=3.36D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.32D+08 Max=2.26D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.63D+08 Max=1.25D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.38D+07 Max=5.12D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.45D+07 Max=6.01D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.72D+07 Max=3.94D+09 LinEq1: Iter= 46 NonCon= 18 RMS=3.02D+07 Max=2.54D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.34D+07 Max=2.28D+09 LinEq1: Iter= 48 NonCon= 16 RMS=1.47D+07 Max=1.05D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.24D+07 Max=1.15D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.81D+06 Max=7.49D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.31D+06 Max=4.12D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.43D+06 Max=3.18D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.84D+06 Max=3.46D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.03D+06 Max=1.13D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.20D+06 Max=7.08D+07 LinEq1: Iter= 56 NonCon= 12 RMS=7.89D+05 Max=5.05D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.53D+05 Max=2.07D+07 LinEq1: Iter= 58 NonCon= 11 RMS=2.97D+05 Max=1.53D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.32D+05 Max=8.39D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.09D+05 Max=6.54D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.56D+04 Max=2.93D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.78D+04 Max=2.65D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.99D+04 Max=1.63D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.37D+04 Max=9.09D+05 LinEq1: Iter= 65 NonCon= 9 RMS=1.31D+04 Max=1.57D+06 LinEq1: Iter= 66 NonCon= 9 RMS=8.32D+03 Max=6.95D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.40D+03 Max=5.44D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.45D+03 Max=2.21D+05 LinEq1: Iter= 69 NonCon= 9 RMS=2.75D+03 Max=2.05D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.03D+03 Max=1.00D+05 LinEq1: Iter= 71 NonCon= 9 RMS=8.69D+02 Max=4.20D+04 LinEq1: Iter= 72 NonCon= 9 RMS=3.73D+02 Max=3.83D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.03D+02 Max=2.39D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.16D+01 Max=5.07D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.20D+01 Max=1.70D+03 LinEq1: Iter= 76 NonCon= 9 RMS=8.58D+00 Max=6.96D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.30D+00 Max=1.75D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.49D+00 Max=1.03D+02 LinEq1: Iter= 79 NonCon= 9 RMS=6.89D-01 Max=3.66D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.46D-01 Max=1.75D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.23D-01 Max=7.92D+00 LinEq1: Iter= 82 NonCon= 9 RMS=5.03D-02 Max=2.71D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.45D-02 Max=1.33D+00 LinEq1: Iter= 84 NonCon= 8 RMS=7.05D-03 Max=6.28D-01 LinEq1: Iter= 85 NonCon= 6 RMS=2.92D-03 Max=2.69D-01 LinEq1: Iter= 86 NonCon= 6 RMS=7.77D-04 Max=5.69D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.41D-04 Max=2.47D-02 LinEq1: Iter= 88 NonCon= 6 RMS=8.97D-05 Max=5.25D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.39D-05 Max=1.64D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.28D-05 Max=6.61D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.24D-06 Max=3.20D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.32D-06 Max=7.13D-05 LinEq1: Iter= 93 NonCon= 6 RMS=7.93D-07 Max=3.78D-05 LinEq1: Iter= 94 NonCon= 6 RMS=3.11D-07 Max=1.37D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.48D-07 Max=8.19D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.12D-08 Max=3.20D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.70D-08 Max=1.07D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.88D-09 Max=6.11D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.29D-09 Max=2.28D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.10D-09 Max=6.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707296D+03 2 -0.705824D-01 0.410382D+03 3 -0.574732D-01 0.813469D-01 0.377520D+03 Isotropic polarizability for W= 0.000000 498.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853819D+03 2 -0.106489D+00 0.452879D+03 3 -0.759236D-01 0.812105D-01 0.419264D+03 Isotropic polarizability for W= 0.058042 575.32 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979616D+03 2 -0.143405D+00 0.483329D+03 3 -0.103925D+00 0.805326D-01 0.449285D+03 Isotropic polarizability for W= 0.072323 637.41 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152117D+04 2 -0.531323D+00 0.541462D+03 3 -0.333152D+00 0.763697D-01 0.506857D+03 Isotropic polarizability for W= 0.088645 856.50 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268775D+05 2 0.892793D+01 0.860948D+03 3 0.709030D+01 0.121232D+00 0.818595D+03 Isotropic polarizability for W= 0.123144 -8399.33 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196563D+03 2 0.240877D+01 0.252189D+04 3 0.997897D+00 0.128352D+01 0.191311D+04 Isotropic polarizability for W= 0.140195 1412.81 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645642D+03 2 0.274379D+01 -0.139046D+04 3 -0.345960D+00 -0.109279D+01 -0.514097D+03 Isotropic polarizability for W= 0.154452 -850.06 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707296D+03-0.705824D-01-0.574732D-01 2-0.705824D-01 0.410382D+03 0.813469D-01 3-0.574732D-01 0.813469D-01 0.377520D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853819D+03-0.106489D+00-0.759236D-01 2-0.106489D+00 0.452879D+03 0.812105D-01 3-0.759236D-01 0.812105D-01 0.419264D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979616D+03-0.143405D+00-0.103925D+00 2-0.143405D+00 0.483329D+03 0.805326D-01 3-0.103925D+00 0.805326D-01 0.449285D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152117D+04-0.531323D+00-0.333152D+00 2-0.531323D+00 0.541462D+03 0.763697D-01 3-0.333152D+00 0.763697D-01 0.506857D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268775D+05 0.892793D+01 0.709030D+01 2 0.892793D+01 0.860948D+03 0.121232D+00 3 0.709030D+01 0.121232D+00 0.818595D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196563D+03 0.240877D+01 0.997897D+00 2 0.240877D+01 0.252189D+04 0.128352D+01 3 0.997897D+00 0.128352D+01 0.191311D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645642D+03 0.274379D+01-0.345960D+00 2 0.274379D+01-0.139046D+04-0.109279D+01 3-0.345960D+00-0.109279D+01-0.514097D+03 Leave Link 1002 at Thu Nov 6 15:21:27 2008, MaxMem= 1009254400 cpu: 237906.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26558 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58411 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24110 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22276 -2.22238 -2.22105 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80082 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36735 -0.36615 Alpha occ. eigenvalues -- -0.36564 -0.36448 -0.36192 -0.36003 -0.36001 Alpha occ. eigenvalues -- -0.35598 -0.35495 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35121 -0.35111 -0.34353 -0.34333 -0.33876 Alpha occ. eigenvalues -- -0.33867 -0.33769 -0.33417 -0.33270 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32825 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32380 -0.32132 -0.31727 -0.31675 -0.31255 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29361 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21901 -0.19403 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08915 -0.08870 -0.07546 -0.07512 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00891 -0.00618 Alpha virt. eigenvalues -- 0.00089 0.00671 0.00688 0.01463 0.01525 Alpha virt. eigenvalues -- 0.01757 0.02000 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05274 0.05843 0.06221 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08365 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09938 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10943 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13650 0.13681 0.15778 0.16215 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21076 0.21250 0.21328 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23984 0.24627 0.25630 Alpha virt. eigenvalues -- 0.25765 0.26111 0.27198 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28702 0.30054 0.30097 0.30796 0.31649 Alpha virt. eigenvalues -- 0.32062 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37029 0.37685 0.38979 0.40923 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45501 0.47381 Alpha virt. eigenvalues -- 0.53074 0.54771 0.55198 0.56761 0.56989 Alpha virt. eigenvalues -- 0.57153 0.57399 0.57996 0.58718 0.58771 Alpha virt. eigenvalues -- 0.59843 0.61034 0.62723 0.63452 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67371 0.67415 0.67471 0.67748 Alpha virt. eigenvalues -- 0.67891 0.68723 0.71430 0.72309 0.72706 Alpha virt. eigenvalues -- 0.73499 0.74237 0.74256 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76658 0.76728 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88187 0.89605 0.89611 0.90364 0.92014 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94375 0.94880 0.94952 Alpha virt. eigenvalues -- 1.00594 1.00658 1.03043 1.04125 1.04561 Alpha virt. eigenvalues -- 1.06307 1.06545 1.08500 1.08751 1.08945 Alpha virt. eigenvalues -- 1.09595 1.12234 1.12383 1.12985 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14220 1.19710 1.20954 1.21193 Alpha virt. eigenvalues -- 1.38338 1.45151 1.51882 1.59051 1.65639 Alpha virt. eigenvalues -- 1.67165 1.82814 1.83345 2.60535 2.81369 Alpha virt. eigenvalues -- 2.83580 3.42031 3.92904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658793 -0.008758 -0.001490 -0.001608 0.002801 0.089868 2 Ag -0.008758 18.957025 0.086090 0.085717 0.075601 -0.005533 3 Ag -0.001490 0.086090 18.628644 0.016824 0.051496 0.057864 4 Ag -0.001608 0.085717 0.016824 18.629548 0.051884 0.012733 5 Ag 0.002801 0.075601 0.051496 0.051884 18.628185 0.060979 6 Ag 0.089868 -0.005533 0.057864 0.012733 0.060979 18.632482 7 Ag 0.090156 -0.005416 0.012765 0.057749 0.060777 0.047989 8 Ag 0.089792 -0.005416 0.012772 0.057937 0.013086 0.017391 9 Ag 0.089881 -0.005658 0.057887 0.012741 0.013083 0.057000 10 Ag 0.002861 0.075994 0.051300 0.051647 0.018045 0.013088 11 N 0.055473 0.000022 0.000364 0.000377 -0.000587 -0.004419 12 C -0.002351 0.000002 -0.000060 -0.000124 0.000049 -0.002532 13 C -0.002336 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000631 15 H 0.012405 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002404 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012329 -0.000001 -0.000295 -0.000022 0.000048 -0.003255 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090156 0.089792 0.089881 0.002861 0.055473 -0.002351 2 Ag -0.005416 -0.005416 -0.005658 0.075994 0.000022 0.000002 3 Ag 0.012765 0.012772 0.057887 0.051300 0.000364 -0.000060 4 Ag 0.057749 0.057937 0.012741 0.051647 0.000377 -0.000124 5 Ag 0.060777 0.013086 0.013083 0.018045 -0.000587 0.000049 6 Ag 0.047989 0.017391 0.057000 0.013088 -0.004419 -0.002532 7 Ag 18.632064 0.056682 0.017375 0.013105 -0.004469 0.002288 8 Ag 0.056682 18.632324 0.048050 0.060741 -0.004316 0.002213 9 Ag 0.017375 0.048050 18.632940 0.060846 -0.004524 -0.002544 10 Ag 0.013105 0.060741 0.060846 18.627759 -0.000588 0.000047 11 N -0.004469 -0.004316 -0.004524 -0.000588 6.325457 0.462007 12 C 0.002288 0.002213 -0.002544 0.000047 0.462007 5.281205 13 C -0.002557 -0.002541 0.002285 0.000048 0.462041 -0.197097 14 C 0.000664 0.000683 -0.000636 -0.000021 -0.043333 0.452397 15 H -0.003245 -0.003286 0.001951 0.000047 -0.026620 0.328397 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043328 -0.028788 17 H 0.001950 0.001925 -0.003221 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018059 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002336 -0.002412 0.012405 -0.002404 0.012329 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000631 0.001941 0.000670 -0.003255 0.000009 7 Ag -0.002557 0.000664 -0.003245 -0.000635 0.001950 0.000011 8 Ag -0.002541 0.000683 -0.003286 -0.000621 0.001925 0.000009 9 Ag 0.002285 -0.000636 0.001951 0.000657 -0.003221 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462041 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197097 0.452397 0.328397 -0.028788 0.006386 -0.076327 13 C 5.281288 -0.028779 0.006384 0.452429 0.328401 -0.076346 14 C -0.028779 5.089203 -0.050685 -0.057355 -0.000958 0.527751 15 H 0.006384 -0.050685 0.482284 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089144 -0.050677 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050677 0.482340 0.004417 18 C -0.076346 0.527751 0.004414 0.527752 0.004417 5.005402 19 H 0.000807 0.312893 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018059 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312893 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473476 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476901 Mulliken atomic charges: 1 1 Ag -0.084386 2 Ag -0.249671 3 Ag 0.025935 4 Ag 0.024905 5 Ag 0.024497 6 Ag 0.022278 7 Ag 0.022903 8 Ag 0.022730 9 Ag 0.022029 10 Ag 0.025049 11 N -0.118687 12 C -0.212091 13 C -0.212243 14 C -0.178827 15 H 0.245402 16 C -0.178797 17 H 0.245357 18 C -0.166428 19 H 0.238581 20 H 0.238574 21 H 0.242890 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084386 2 Ag -0.249671 3 Ag 0.025935 4 Ag 0.024905 5 Ag 0.024497 6 Ag 0.022278 7 Ag 0.022903 8 Ag 0.022730 9 Ag 0.022029 10 Ag 0.025049 11 N -0.118687 12 C 0.033311 13 C 0.033114 14 C 0.059755 15 H 0.000000 16 C 0.059777 17 H 0.000000 18 C 0.076462 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.7357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6229 Y= -0.0018 Z= -0.0005 Tot= 9.6229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8973 YY= -226.3558 ZZ= -236.6869 XY= 0.0542 XZ= 0.0353 YZ= 0.0255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0827 YY= -11.3758 ZZ= -21.7069 XY= 0.0542 XZ= 0.0353 YZ= 0.0255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9333 YYY= 0.1016 ZZZ= 0.0647 XYY= 64.5350 XXY= 0.0247 XXZ= -0.0044 XZZ= 135.7860 YZZ= 0.0495 YYZ= 0.0087 XYZ= -0.1879 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.0807 YYYY= -2405.8439 ZZZZ= -2207.0696 XXXY= 0.9542 XXXZ= 0.8063 YYYX= -0.1918 YYYZ= -0.1043 ZZZX= -0.3306 ZZZY= -0.2877 XXYY= -2540.3010 XXZZ= -3001.1678 YYZZ= -782.6418 XXYZ= 1.2610 YYXZ= -0.0406 ZZXY= -0.1681 N-N= 3.261338603949D+03 E-N=-1.023217011224D+04 KE= 7.865515015848D+02 Exact polarizability: 707.296 -0.071 410.382 -0.057 0.081 377.520 Approx polarizability:1512.973 -0.0781091.770 -0.082 0.2241004.272 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 6 15:21:28 2008, MaxMem= 1009254400 cpu: 33.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 8 IXYZ=2 IStep= 2. Leave Link 106 at Thu Nov 6 15:21:29 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.3391056649 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 6 15:21:29 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Thu Nov 6 15:21:37 2008, MaxMem= 1009254400 cpu: 267.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 6 15:21:37 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 6 15:21:38 2008, MaxMem= 1009254400 cpu: 15.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564661286 DIIS: error= 1.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564661286 IErMin= 1 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=1.43D-04 OVMax= 1.01D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.41D-06 CP: 1.00D+00 E= -1706.29564665071 Delta-E= -0.000000037857 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564665071 IErMin= 2 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 2.35D-09 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D+00 0.897D+00 Coeff: 0.103D+00 0.897D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.03D-07 MaxDP=2.46D-05 DE=-3.79D-08 OVMax= 3.07D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 8.01D-07 CP: 1.00D+00 9.82D-01 E= -1706.29564665179 Delta-E= -0.000000001078 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564665179 IErMin= 3 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 2.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.463D+00 0.547D+00 Coeff: -0.102D-01 0.463D+00 0.547D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=1.16D-05 DE=-1.08D-09 OVMax= 2.85D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 1.00D+00 1.02D+00 6.88D-01 E= -1706.29564665324 Delta-E= -0.000000001451 Rises=F Damp=F DIIS: error= 9.87D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564665324 IErMin= 4 ErrMin= 9.87D-07 ErrMax= 9.87D-07 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.863D-02 0.261D+00 0.343D+00 0.405D+00 Coeff: -0.863D-02 0.261D+00 0.343D+00 0.405D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=4.05D-06 DE=-1.45D-09 OVMax= 9.80D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 8.87D-08 CP: 1.00D+00 1.02D+00 7.10D-01 7.16D-01 E= -1706.29564665391 Delta-E= -0.000000000665 Rises=F Damp=F DIIS: error= 3.40D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564665391 IErMin= 5 ErrMin= 3.40D-07 ErrMax= 3.40D-07 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-02 0.759D-01 0.128D+00 0.267D+00 0.534D+00 Coeff: -0.398D-02 0.759D-01 0.128D+00 0.267D+00 0.534D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.91D-08 MaxDP=1.32D-06 DE=-6.65D-10 OVMax= 5.92D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.18D-08 CP: 1.00D+00 1.02D+00 7.05D-01 7.72D-01 7.63D-01 E= -1706.29564665301 Delta-E= 0.000000000899 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564665391 IErMin= 6 ErrMin= 1.42D-07 ErrMax= 1.42D-07 EMaxC= 1.00D-01 BMatC= 4.21D-12 BMatP= 2.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-03-0.102D-01 0.702D-02 0.892D-01 0.361D+00 0.553D+00 Coeff: -0.459D-03-0.102D-01 0.702D-02 0.892D-01 0.361D+00 0.553D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=6.70D-07 DE= 8.99D-10 OVMax= 3.16D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.02D+00 7.16D-01 8.01D-01 8.95D-01 CP: 9.21D-01 E= -1706.29564665810 Delta-E= -0.000000005087 Rises=F Damp=F DIIS: error= 3.38D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564665810 IErMin= 7 ErrMin= 3.38D-08 ErrMax= 3.38D-08 EMaxC= 1.00D-01 BMatC= 2.89D-13 BMatP= 4.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-03-0.193D-01-0.176D-01 0.527D-02 0.866D-01 0.249D+00 Coeff-Com: 0.696D+00 Coeff: 0.444D-03-0.193D-01-0.176D-01 0.527D-02 0.866D-01 0.249D+00 Coeff: 0.696D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=2.86D-07 DE=-5.09D-09 OVMax= 2.29D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.17D-09 CP: 1.00D+00 1.02D+00 7.22D-01 8.27D-01 9.17D-01 CP: 1.04D+00 1.17D+00 E= -1706.29564665780 Delta-E= 0.000000000298 Rises=F Damp=F DIIS: error= 2.69D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564665810 IErMin= 8 ErrMin= 2.69D-08 ErrMax= 2.69D-08 EMaxC= 1.00D-01 BMatC= 8.74D-14 BMatP= 2.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-03-0.954D-02-0.106D-01-0.979D-02 0.161D-03 0.446D-01 Coeff-Com: 0.388D+00 0.597D+00 Coeff: 0.327D-03-0.954D-02-0.106D-01-0.979D-02 0.161D-03 0.446D-01 Coeff: 0.388D+00 0.597D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.04D-09 MaxDP=1.42D-07 DE= 2.98D-10 OVMax= 1.12D-06 SCF Done: E(RB+HF-LYP) = -1706.29564666 A.U. after 8 cycles Convg = 0.5040D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865515015402D+02 PE=-1.023217110034D+04 EE= 4.477984846482D+03 Leave Link 502 at Thu Nov 6 15:22:03 2008, MaxMem= 1009254400 cpu: 1040.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12033175D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882339D-01 Leave Link 801 at Thu Nov 6 15:22:04 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.98D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.19D+02 Max=1.50D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.89D+02 Max=2.78D+04 LinEq1: Iter= 3 NonCon= 21 RMS=5.22D+03 Max=8.91D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.38D+04 Max=3.22D+06 LinEq1: Iter= 5 NonCon= 21 RMS=5.25D+04 Max=5.15D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.31D+05 Max=1.43D+07 LinEq1: Iter= 7 NonCon= 21 RMS=2.03D+05 Max=2.60D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.29D+05 Max=1.24D+07 LinEq1: Iter= 9 NonCon= 21 RMS=1.74D+05 Max=1.93D+07 LinEq1: Iter= 10 NonCon= 21 RMS=6.39D+05 Max=8.59D+07 LinEq1: Iter= 11 NonCon= 21 RMS=2.20D+06 Max=2.73D+08 LinEq1: Iter= 12 NonCon= 21 RMS=6.11D+06 Max=6.53D+08 LinEq1: Iter= 13 NonCon= 21 RMS=2.01D+07 Max=1.51D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.45D+07 Max=3.52D+09 LinEq1: Iter= 15 NonCon= 21 RMS=5.91D+07 Max=9.40D+09 LinEq1: Iter= 16 NonCon= 21 RMS=1.70D+08 Max=1.80D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.72D+08 Max=4.21D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.76D+08 Max=6.87D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.81D+09 Max=2.30D+11 LinEq1: Iter= 20 NonCon= 21 RMS=5.35D+09 Max=4.77D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.87D+09 Max=7.70D+11 LinEq1: Iter= 22 NonCon= 21 RMS=4.98D+09 Max=3.68D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.40D+09 Max=6.29D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.05D+10 Max=1.26D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.67D+09 Max=8.86D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.05D+09 Max=2.65D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.10D+09 Max=1.44D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.00D+09 Max=1.25D+11 LinEq1: Iter= 29 NonCon= 19 RMS=1.75D+09 Max=1.13D+11 LinEq1: Iter= 30 NonCon= 18 RMS=1.84D+09 Max=1.37D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.23D+09 Max=1.79D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.39D+09 Max=1.03D+11 LinEq1: Iter= 33 NonCon= 18 RMS=1.09D+09 Max=7.50D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.05D+09 Max=8.08D+10 LinEq1: Iter= 35 NonCon= 18 RMS=5.89D+08 Max=4.52D+10 LinEq1: Iter= 36 NonCon= 18 RMS=8.21D+08 Max=7.69D+10 LinEq1: Iter= 37 NonCon= 18 RMS=6.95D+08 Max=5.31D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.72D+08 Max=1.76D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.09D+08 Max=1.79D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.10D+08 Max=1.49D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.96D+08 Max=9.27D+09 LinEq1: Iter= 42 NonCon= 18 RMS=1.27D+08 Max=1.26D+10 LinEq1: Iter= 43 NonCon= 18 RMS=8.28D+07 Max=6.71D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.41D+07 Max=4.01D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.70D+07 Max=3.67D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.99D+07 Max=2.56D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.01D+07 Max=2.10D+09 LinEq1: Iter= 48 NonCon= 17 RMS=1.40D+07 Max=8.38D+08 LinEq1: Iter= 49 NonCon= 16 RMS=1.21D+07 Max=1.16D+09 LinEq1: Iter= 50 NonCon= 15 RMS=6.73D+06 Max=7.41D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.32D+06 Max=4.12D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.30D+06 Max=2.98D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.71D+06 Max=3.01D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.17D+06 Max=1.33D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.21D+06 Max=6.83D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.75D+05 Max=4.96D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.78D+05 Max=2.09D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.36D+05 Max=1.53D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.42D+05 Max=9.25D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.26D+05 Max=7.04D+06 LinEq1: Iter= 61 NonCon= 9 RMS=7.38D+04 Max=4.89D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.81D+04 Max=4.76D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.67D+04 Max=2.93D+06 LinEq1: Iter= 64 NonCon= 9 RMS=3.58D+04 Max=2.76D+06 LinEq1: Iter= 65 NonCon= 9 RMS=2.48D+04 Max=1.06D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.21D+04 Max=2.85D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.08D+03 Max=2.20D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.98D+03 Max=2.19D+05 LinEq1: Iter= 69 NonCon= 9 RMS=2.73D+03 Max=2.08D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.09D+03 Max=1.05D+05 LinEq1: Iter= 71 NonCon= 9 RMS=8.65D+02 Max=4.20D+04 LinEq1: Iter= 72 NonCon= 9 RMS=3.75D+02 Max=3.90D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.04D+02 Max=2.37D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.15D+01 Max=4.83D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.42D+01 Max=1.82D+03 LinEq1: Iter= 76 NonCon= 9 RMS=8.21D+00 Max=5.41D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.06D+00 Max=1.60D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.46D+00 Max=9.14D+01 LinEq1: Iter= 79 NonCon= 9 RMS=7.16D-01 Max=3.68D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.11D-01 Max=1.22D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.30D-01 Max=8.61D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.97D-02 Max=2.83D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.51D-02 Max=1.29D+00 LinEq1: Iter= 84 NonCon= 9 RMS=8.92D-03 Max=8.28D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.10D-03 Max=2.90D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.20D-04 Max=5.72D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.90D-04 Max=2.41D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.79D-05 Max=6.79D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.45D-05 Max=1.71D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.12D-05 Max=5.89D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.20D-06 Max=3.05D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.41D-06 Max=7.70D-05 LinEq1: Iter= 93 NonCon= 6 RMS=1.00D-06 Max=7.66D-05 LinEq1: Iter= 94 NonCon= 6 RMS=3.81D-07 Max=1.90D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.27D-07 Max=5.29D-06 LinEq1: Iter= 96 NonCon= 6 RMS=6.78D-08 Max=3.54D-06 LinEq1: Iter= 97 NonCon= 5 RMS=2.11D-08 Max=1.23D-06 LinEq1: Iter= 98 NonCon= 3 RMS=9.78D-09 Max=7.58D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.86D-09 Max=2.48D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.13D-09 Max=6.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707295D+03 2 -0.729386D-01 0.410389D+03 3 -0.595894D-01 0.812345D-01 0.377512D+03 Isotropic polarizability for W= 0.000000 498.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853818D+03 2 -0.109803D+00 0.452886D+03 3 -0.786476D-01 0.810887D-01 0.419257D+03 Isotropic polarizability for W= 0.058042 575.32 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979616D+03 2 -0.150551D+00 0.483335D+03 3 -0.110442D+00 0.804208D-01 0.449278D+03 Isotropic polarizability for W= 0.072323 637.41 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152117D+04 2 -0.524377D+00 0.541469D+03 3 -0.318444D+00 0.762084D-01 0.506848D+03 Isotropic polarizability for W= 0.088645 856.49 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268556D+05 2 0.984986D+01 0.860795D+03 3 0.823390D+01 0.120597D+00 0.818698D+03 Isotropic polarizability for W= 0.123144 -8392.05 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196567D+03 2 0.280999D+01 0.252129D+04 3 0.124971D+01 0.125193D+01 0.191320D+04 Isotropic polarizability for W= 0.140195 1412.64 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645674D+03 2 0.309241D+01 -0.138841D+04 3 -0.474987D-01 -0.119038D+01 -0.514887D+03 Isotropic polarizability for W= 0.154452 -849.66 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707295D+03-0.729386D-01-0.595894D-01 2-0.729386D-01 0.410389D+03 0.812345D-01 3-0.595894D-01 0.812345D-01 0.377512D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853818D+03-0.109803D+00-0.786476D-01 2-0.109803D+00 0.452886D+03 0.810887D-01 3-0.786476D-01 0.810887D-01 0.419257D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979616D+03-0.150551D+00-0.110442D+00 2-0.150551D+00 0.483335D+03 0.804208D-01 3-0.110442D+00 0.804208D-01 0.449278D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152117D+04-0.524377D+00-0.318444D+00 2-0.524377D+00 0.541469D+03 0.762084D-01 3-0.318444D+00 0.762084D-01 0.506848D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268556D+05 0.984986D+01 0.823390D+01 2 0.984986D+01 0.860795D+03 0.120597D+00 3 0.823390D+01 0.120597D+00 0.818698D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196567D+03 0.280999D+01 0.124971D+01 2 0.280999D+01 0.252129D+04 0.125193D+01 3 0.124971D+01 0.125193D+01 0.191320D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645674D+03 0.309241D+01-0.474987D-01 2 0.309241D+01-0.138841D+04-0.119038D+01 3-0.474987D-01-0.119038D+01-0.514887D+03 Leave Link 1002 at Thu Nov 6 16:47:11 2008, MaxMem= 1009254400 cpu: 254553.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26558 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58411 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24226 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24110 -2.24071 Alpha occ. eigenvalues -- -2.24032 -2.24028 -2.23995 -2.23967 -2.23942 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23862 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22276 -2.22238 -2.22105 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80082 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36735 -0.36615 Alpha occ. eigenvalues -- -0.36564 -0.36448 -0.36192 -0.36004 -0.35999 Alpha occ. eigenvalues -- -0.35598 -0.35494 -0.35490 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35112 -0.34352 -0.34334 -0.33875 Alpha occ. eigenvalues -- -0.33868 -0.33769 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33243 -0.32918 -0.32824 -0.32747 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31255 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29642 -0.29470 Alpha occ. eigenvalues -- -0.29361 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21901 -0.19405 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07512 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00671 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.02000 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06418 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08365 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09938 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13650 0.13682 0.15778 0.16215 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21076 0.21250 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24624 0.25633 Alpha virt. eigenvalues -- 0.25763 0.26111 0.27195 0.27488 0.28512 Alpha virt. eigenvalues -- 0.28702 0.30054 0.30097 0.30797 0.31649 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37029 0.37685 0.38979 0.40923 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44333 0.45501 0.47381 Alpha virt. eigenvalues -- 0.53074 0.54771 0.55199 0.56760 0.56990 Alpha virt. eigenvalues -- 0.57153 0.57400 0.57995 0.58719 0.58771 Alpha virt. eigenvalues -- 0.59843 0.61034 0.62723 0.63451 0.66779 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67747 Alpha virt. eigenvalues -- 0.67894 0.68722 0.71431 0.72309 0.72707 Alpha virt. eigenvalues -- 0.73497 0.74239 0.74254 0.74976 0.76641 Alpha virt. eigenvalues -- 0.76653 0.76732 0.79799 0.82917 0.86143 Alpha virt. eigenvalues -- 0.88184 0.89606 0.89610 0.90364 0.92017 Alpha virt. eigenvalues -- 0.92933 0.94184 0.94375 0.94880 0.94952 Alpha virt. eigenvalues -- 1.00589 1.00663 1.03043 1.04124 1.04562 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08500 1.08749 1.08946 Alpha virt. eigenvalues -- 1.09595 1.12234 1.12378 1.13000 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14214 1.19710 1.20954 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45151 1.51882 1.59051 1.65640 Alpha virt. eigenvalues -- 1.67165 1.82771 1.83386 2.60534 2.81296 Alpha virt. eigenvalues -- 2.83655 3.42030 3.92905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658797 -0.008758 -0.001486 -0.001560 0.002788 0.089861 2 Ag -0.008758 18.957022 0.086093 0.085726 0.075618 -0.005525 3 Ag -0.001486 0.086093 18.628631 0.016836 0.051499 0.057859 4 Ag -0.001560 0.085726 0.016836 18.629574 0.051894 0.012730 5 Ag 0.002788 0.075618 0.051499 0.051894 18.628213 0.060979 6 Ag 0.089861 -0.005525 0.057859 0.012730 0.060979 18.632468 7 Ag 0.090154 -0.005429 0.012771 0.057713 0.060793 0.048021 8 Ag 0.089811 -0.005426 0.012756 0.057871 0.013096 0.017392 9 Ag 0.089878 -0.005644 0.057863 0.012713 0.013072 0.056957 10 Ag 0.002817 0.075971 0.051291 0.051646 0.018033 0.013092 11 N 0.055473 0.000022 0.000365 0.000375 -0.000586 -0.004408 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002338 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002411 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000022 -0.000298 0.000050 0.001940 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003259 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002381 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090154 0.089811 0.089878 0.002817 0.055473 -0.002352 2 Ag -0.005429 -0.005426 -0.005644 0.075971 0.000022 0.000002 3 Ag 0.012771 0.012756 0.057863 0.051291 0.000365 -0.000060 4 Ag 0.057713 0.057871 0.012713 0.051646 0.000375 -0.000124 5 Ag 0.060793 0.013096 0.013072 0.018033 -0.000586 0.000049 6 Ag 0.048021 0.017392 0.056957 0.013092 -0.004408 -0.002534 7 Ag 18.632152 0.056524 0.017375 0.013132 -0.004469 0.002287 8 Ag 0.056524 18.632348 0.048215 0.060810 -0.004329 0.002217 9 Ag 0.017375 0.048215 18.632857 0.060889 -0.004522 -0.002545 10 Ag 0.013132 0.060810 0.060889 18.627719 -0.000587 0.000047 11 N -0.004469 -0.004329 -0.004522 -0.000587 6.325457 0.462007 12 C 0.002287 0.002217 -0.002545 0.000047 0.462007 5.281205 13 C -0.002557 -0.002540 0.002286 0.000048 0.462040 -0.197097 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043334 0.452398 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000622 0.000657 -0.000022 -0.043327 -0.028787 17 H 0.001951 0.001927 -0.003222 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000010 0.000000 -0.035029 -0.076326 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018059 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002338 -0.002411 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000050 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000630 0.001940 0.000671 -0.003259 0.000009 7 Ag -0.002557 0.000664 -0.003246 -0.000635 0.001951 0.000011 8 Ag -0.002540 0.000681 -0.003282 -0.000622 0.001927 0.000009 9 Ag 0.002286 -0.000635 0.001951 0.000657 -0.003222 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462040 -0.043334 -0.026620 -0.043327 -0.026614 -0.035029 12 C -0.197097 0.452398 0.328396 -0.028787 0.006386 -0.076326 13 C 5.281287 -0.028779 0.006385 0.452429 0.328401 -0.076346 14 C -0.028779 5.089202 -0.050685 -0.057355 -0.000958 0.527750 15 H 0.006385 -0.050685 0.482283 -0.000958 -0.000069 0.004415 16 C 0.452429 -0.057355 -0.000958 5.089146 -0.050678 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050678 0.482343 0.004416 18 C -0.076346 0.527750 0.004415 0.527752 0.004416 5.005402 19 H 0.000807 0.312893 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312882 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002381 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018059 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312893 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312882 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473476 -0.000076 -0.001647 20 H -0.000076 0.473488 -0.001647 21 H -0.001647 -0.001647 0.476901 Mulliken atomic charges: 1 1 Ag -0.084392 2 Ag -0.249671 3 Ag 0.025972 4 Ag 0.024935 5 Ag 0.024448 6 Ag 0.022300 7 Ag 0.022943 8 Ag 0.022697 9 Ag 0.021999 10 Ag 0.025038 11 N -0.118687 12 C -0.212093 13 C -0.212240 14 C -0.178826 15 H 0.245403 16 C -0.178798 17 H 0.245355 18 C -0.166427 19 H 0.238581 20 H 0.238574 21 H 0.242890 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084392 2 Ag -0.249671 3 Ag 0.025972 4 Ag 0.024935 5 Ag 0.024448 6 Ag 0.022300 7 Ag 0.022943 8 Ag 0.022697 9 Ag 0.021999 10 Ag 0.025038 11 N -0.118687 12 C 0.033310 13 C 0.033115 14 C 0.059755 15 H 0.000000 16 C 0.059776 17 H 0.000000 18 C 0.076462 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.7349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6229 Y= -0.0023 Z= -0.0009 Tot= 9.6229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8973 YY= -226.3558 ZZ= -236.6868 XY= 0.0537 XZ= 0.0348 YZ= 0.0255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0827 YY= -11.3758 ZZ= -21.7069 XY= 0.0537 XZ= 0.0348 YZ= 0.0255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9332 YYY= 0.0341 ZZZ= -0.0024 XYY= 64.5392 XXY= 0.0008 XXZ= -0.0291 XZZ= 135.7820 YZZ= 0.0331 YYZ= -0.0074 XYZ= -0.1880 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.0842 YYYY= -2406.1800 ZZZZ= -2206.7320 XXXY= 0.9809 XXXZ= 0.8352 YYYX= -0.1705 YYYZ= -0.1098 ZZZX= -0.3097 ZZZY= -0.2809 XXYY= -2540.3371 XXZZ= -3001.1317 YYZZ= -782.6416 XXYZ= 1.2614 YYXZ= -0.0227 ZZXY= -0.1499 N-N= 3.261339105665D+03 E-N=-1.023217109931D+04 KE= 7.865515015402D+02 Exact polarizability: 707.295 -0.073 410.389 -0.060 0.081 377.512 Approx polarizability:1512.971 -0.0941091.823 -0.098 0.2231004.221 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 6 16:47:12 2008, MaxMem= 1009254400 cpu: 25.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 8 IXYZ=3 IStep= 1. Leave Link 106 at Thu Nov 6 16:47:13 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2098966431 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 6 16:47:13 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Thu Nov 6 16:47:20 2008, MaxMem= 1009254400 cpu: 237.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 6 16:47:20 2008, MaxMem= 1009254400 cpu: 4.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 6 16:47:21 2008, MaxMem= 1009254400 cpu: 9.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564671062 DIIS: error= 1.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564671062 IErMin= 1 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=1.43D-04 OVMax= 1.01D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.40D-06 CP: 1.00D+00 E= -1706.29564675214 Delta-E= -0.000000041524 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564675214 IErMin= 2 ErrMin= 2.02D-06 ErrMax= 2.02D-06 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D+00 0.897D+00 Coeff: 0.103D+00 0.897D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.05D-07 MaxDP=2.46D-05 DE=-4.15D-08 OVMax= 3.12D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 8.02D-07 CP: 1.00D+00 9.82D-01 E= -1706.29564675313 Delta-E= -0.000000000986 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564675313 IErMin= 3 ErrMin= 1.80D-06 ErrMax= 1.80D-06 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.463D+00 0.547D+00 Coeff: -0.102D-01 0.463D+00 0.547D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.62D-07 MaxDP=1.18D-05 DE=-9.86D-10 OVMax= 2.91D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.30D-07 CP: 1.00D+00 1.02D+00 6.84D-01 E= -1706.29564675641 Delta-E= -0.000000003289 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564675641 IErMin= 4 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.866D-02 0.263D+00 0.345D+00 0.400D+00 Coeff: -0.866D-02 0.263D+00 0.345D+00 0.400D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=4.17D-06 DE=-3.29D-09 OVMax= 1.02D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.96D-08 CP: 1.00D+00 1.02D+00 7.10D-01 7.09D-01 E= -1706.29564675626 Delta-E= 0.000000000155 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.29564675641 IErMin= 5 ErrMin= 3.42D-07 ErrMax= 3.42D-07 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-02 0.766D-01 0.129D+00 0.263D+00 0.535D+00 Coeff: -0.401D-02 0.766D-01 0.129D+00 0.263D+00 0.535D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.99D-08 MaxDP=1.39D-06 DE= 1.55D-10 OVMax= 5.98D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.21D-08 CP: 1.00D+00 1.02D+00 7.03D-01 7.67D-01 7.59D-01 E= -1706.29564675724 Delta-E= -0.000000000980 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564675724 IErMin= 6 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 4.19D-12 BMatP= 2.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-03-0.103D-01 0.703D-02 0.872D-01 0.361D+00 0.556D+00 Coeff: -0.457D-03-0.103D-01 0.703D-02 0.872D-01 0.361D+00 0.556D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=6.99D-07 DE=-9.80D-10 OVMax= 3.18D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 1.02D+00 7.15D-01 7.95D-01 8.93D-01 CP: 9.21D-01 E= -1706.29564675231 Delta-E= 0.000000004929 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29564675724 IErMin= 7 ErrMin= 3.27D-08 ErrMax= 3.27D-08 EMaxC= 1.00D-01 BMatC= 3.02D-13 BMatP= 4.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-03-0.192D-01-0.174D-01 0.603D-02 0.892D-01 0.255D+00 Coeff-Com: 0.686D+00 Coeff: 0.435D-03-0.192D-01-0.174D-01 0.603D-02 0.892D-01 0.255D+00 Coeff: 0.686D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=3.00D-07 DE= 4.93D-09 OVMax= 2.28D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.31D-09 CP: 1.00D+00 1.02D+00 7.20D-01 8.21D-01 9.13D-01 CP: 1.04D+00 1.16D+00 E= -1706.29564675144 Delta-E= 0.000000000867 Rises=F Damp=F DIIS: error= 3.08D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1706.29564675724 IErMin= 8 ErrMin= 3.08D-08 ErrMax= 3.08D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 3.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-03-0.103D-01-0.113D-01-0.936D-02 0.321D-02 0.560D-01 Coeff-Com: 0.410D+00 0.562D+00 Coeff: 0.344D-03-0.103D-01-0.113D-01-0.936D-02 0.321D-02 0.560D-01 Coeff: 0.410D+00 0.562D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.15D-09 MaxDP=1.52D-07 DE= 8.67D-10 OVMax= 1.10D-06 SCF Done: E(RB+HF-LYP) = -1706.29564675 A.U. after 8 cycles Convg = 0.5147D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514361399D+02 PE=-1.023191398929D+04 EE= 4.477857009760D+03 Leave Link 502 at Thu Nov 6 16:47:46 2008, MaxMem= 1009254400 cpu: 1059.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12030573D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44883351D-01 Leave Link 801 at Thu Nov 6 16:47:46 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.08D+02 Max=1.41D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.88D+02 Max=3.91D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.75D+03 Max=8.37D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.27D+04 Max=3.34D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.65D+04 Max=5.18D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.16D+05 Max=1.27D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.80D+05 Max=2.29D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.35D+05 Max=1.19D+07 LinEq1: Iter= 9 NonCon= 21 RMS=3.58D+05 Max=3.99D+07 LinEq1: Iter= 10 NonCon= 21 RMS=1.16D+06 Max=1.31D+08 LinEq1: Iter= 11 NonCon= 21 RMS=5.04D+06 Max=6.38D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.45D+07 Max=1.31D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.36D+07 Max=2.89D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.67D+07 Max=3.64D+09 LinEq1: Iter= 15 NonCon= 21 RMS=8.82D+07 Max=1.26D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.19D+08 Max=2.44D+10 LinEq1: Iter= 17 NonCon= 21 RMS=2.81D+08 Max=4.05D+10 LinEq1: Iter= 18 NonCon= 21 RMS=7.45D+08 Max=9.01D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.01D+09 Max=6.38D+10 LinEq1: Iter= 20 NonCon= 21 RMS=1.30D+09 Max=1.32D+11 LinEq1: Iter= 21 NonCon= 21 RMS=2.29D+09 Max=4.07D+11 LinEq1: Iter= 22 NonCon= 21 RMS=4.97D+09 Max=3.50D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.78D+09 Max=6.48D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.13D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=8.08D+09 Max=9.38D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.18D+09 Max=2.43D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.21D+09 Max=1.46D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.06D+09 Max=2.21D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.74D+09 Max=3.43D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.24D+09 Max=1.40D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.32D+09 Max=1.64D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.59D+09 Max=1.16D+11 LinEq1: Iter= 33 NonCon= 18 RMS=1.21D+09 Max=8.85D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.22D+09 Max=1.12D+11 LinEq1: Iter= 35 NonCon= 18 RMS=8.80D+08 Max=6.80D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.42D+08 Max=9.84D+10 LinEq1: Iter= 37 NonCon= 18 RMS=8.01D+08 Max=6.00D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.00D+08 Max=2.09D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.77D+08 Max=3.34D+10 LinEq1: Iter= 40 NonCon= 18 RMS=3.11D+08 Max=3.23D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.31D+08 Max=1.87D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.80D+08 Max=1.29D+10 LinEq1: Iter= 43 NonCon= 18 RMS=1.02D+08 Max=6.61D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.69D+07 Max=7.42D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.23D+07 Max=3.86D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.64D+07 Max=2.37D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.03D+07 Max=1.90D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.77D+07 Max=2.01D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.12D+07 Max=9.16D+08 LinEq1: Iter= 50 NonCon= 15 RMS=7.90D+06 Max=4.20D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.80D+06 Max=4.81D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.18D+06 Max=2.74D+08 LinEq1: Iter= 53 NonCon= 14 RMS=3.22D+06 Max=3.96D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.28D+06 Max=1.25D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.34D+06 Max=8.17D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.64D+05 Max=4.77D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.99D+05 Max=2.25D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.26D+05 Max=2.12D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.44D+05 Max=8.64D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.32D+05 Max=7.86D+06 LinEq1: Iter= 61 NonCon= 9 RMS=7.56D+04 Max=6.19D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.26D+04 Max=2.80D+06 LinEq1: Iter= 63 NonCon= 9 RMS=4.21D+04 Max=4.56D+06 LinEq1: Iter= 64 NonCon= 9 RMS=4.24D+04 Max=2.95D+06 LinEq1: Iter= 65 NonCon= 9 RMS=2.60D+04 Max=1.64D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.18D+04 Max=4.13D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.62D+03 Max=2.38D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.58D+03 Max=4.05D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.46D+03 Max=2.85D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.31D+03 Max=1.19D+05 LinEq1: Iter= 71 NonCon= 9 RMS=1.02D+03 Max=7.39D+04 LinEq1: Iter= 72 NonCon= 9 RMS=5.45D+02 Max=5.95D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.71D+02 Max=1.90D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.85D+01 Max=5.34D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.33D+01 Max=1.65D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.59D+00 Max=7.19D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.63D+00 Max=2.24D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.59D+00 Max=1.11D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.21D-01 Max=3.44D+01 LinEq1: Iter= 80 NonCon= 9 RMS=3.01D-01 Max=2.30D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.29D-01 Max=7.58D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.44D-02 Max=2.84D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.63D-02 Max=1.41D+00 LinEq1: Iter= 84 NonCon= 9 RMS=7.83D-03 Max=7.57D-01 LinEq1: Iter= 85 NonCon= 6 RMS=2.87D-03 Max=2.38D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.11D-04 Max=5.72D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.53D-04 Max=1.80D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.70D-05 Max=5.42D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.89D-05 Max=1.51D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.18D-05 Max=6.54D-04 LinEq1: Iter= 91 NonCon= 6 RMS=3.77D-06 Max=2.82D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.49D-06 Max=8.66D-05 LinEq1: Iter= 93 NonCon= 6 RMS=7.57D-07 Max=4.77D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.60D-07 Max=1.01D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.35D-07 Max=7.11D-06 LinEq1: Iter= 96 NonCon= 6 RMS=4.82D-08 Max=2.72D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.41D-08 Max=9.49D-07 LinEq1: Iter= 98 NonCon= 3 RMS=5.69D-09 Max=3.80D-07 LinEq1: Iter= 99 NonCon= 1 RMS=1.83D-09 Max=1.25D-07 LinEq1: Iter=100 NonCon= 0 RMS=7.34D-10 Max=4.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707328D+03 2 -0.835778D-01 0.410414D+03 3 -0.441271D-01 0.582915D-01 0.377552D+03 Isotropic polarizability for W= 0.000000 498.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853887D+03 2 -0.124648D+00 0.452918D+03 3 -0.570421D-01 0.516446D-01 0.419303D+03 Isotropic polarizability for W= 0.058042 575.37 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979687D+03 2 -0.163870D+00 0.483373D+03 3 -0.827403D-01 0.455099D-01 0.449331D+03 Isotropic polarizability for W= 0.072323 637.46 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152200D+04 2 -0.497032D+00 0.541520D+03 3 -0.367905D+00 0.274202D-01 0.506917D+03 Isotropic polarizability for W= 0.088645 856.81 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267463D+05 2 0.120758D+02 0.861079D+03 3 0.442634D+01 0.389337D-01 0.818745D+03 Isotropic polarizability for W= 0.123144 -8355.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.195824D+03 2 0.238880D+01 0.252470D+04 3 0.109949D+01 0.112769D+00 0.191472D+04 Isotropic polarizability for W= 0.140195 1414.53 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644202D+03 2 0.217126D+01 -0.138627D+04 3 0.552080D-01 -0.163220D+01 -0.511060D+03 Isotropic polarizability for W= 0.154452 -847.18 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707328D+03-0.835778D-01-0.441271D-01 2-0.835778D-01 0.410414D+03 0.582915D-01 3-0.441271D-01 0.582915D-01 0.377552D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853887D+03-0.124648D+00-0.570421D-01 2-0.124648D+00 0.452918D+03 0.516446D-01 3-0.570421D-01 0.516446D-01 0.419303D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979687D+03-0.163870D+00-0.827403D-01 2-0.163870D+00 0.483373D+03 0.455099D-01 3-0.827403D-01 0.455099D-01 0.449331D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152200D+04-0.497032D+00-0.367905D+00 2-0.497032D+00 0.541520D+03 0.274202D-01 3-0.367905D+00 0.274202D-01 0.506917D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267463D+05 0.120758D+02 0.442634D+01 2 0.120758D+02 0.861079D+03 0.389337D-01 3 0.442634D+01 0.389337D-01 0.818745D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.195824D+03 0.238880D+01 0.109949D+01 2 0.238880D+01 0.252470D+04 0.112769D+00 3 0.109949D+01 0.112769D+00 0.191472D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644202D+03 0.217126D+01 0.552080D-01 2 0.217126D+01-0.138627D+04-0.163220D+01 3 0.552080D-01-0.163220D+01-0.511060D+03 Leave Link 1002 at Thu Nov 6 18:09:42 2008, MaxMem= 1009254400 cpu: 237782.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37982 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60219 -3.60204 -3.60204 -3.60188 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58409 Alpha occ. eigenvalues -- -3.57531 -2.24283 -2.24224 -2.24224 -2.24224 Alpha occ. eigenvalues -- -2.24214 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23895 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22274 -2.22237 -2.22103 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21256 -0.98558 -0.84017 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50575 -0.46911 Alpha occ. eigenvalues -- -0.44383 -0.43230 -0.40197 -0.36733 -0.36611 Alpha occ. eigenvalues -- -0.36561 -0.36447 -0.36191 -0.36002 -0.35999 Alpha occ. eigenvalues -- -0.35595 -0.35494 -0.35488 -0.35439 -0.35392 Alpha occ. eigenvalues -- -0.35120 -0.35109 -0.34352 -0.34332 -0.33875 Alpha occ. eigenvalues -- -0.33866 -0.33767 -0.33416 -0.33269 -0.33268 Alpha occ. eigenvalues -- -0.33242 -0.32917 -0.32824 -0.32745 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31727 -0.31674 -0.31253 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30721 -0.30480 -0.30219 -0.30211 -0.30117 Alpha occ. eigenvalues -- -0.30044 -0.29909 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27572 -0.21900 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08915 -0.08870 -0.07546 -0.07514 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00891 -0.00618 Alpha virt. eigenvalues -- 0.00089 0.00669 0.00688 0.01462 0.01524 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09590 0.09779 0.09937 0.10016 0.10045 Alpha virt. eigenvalues -- 0.10348 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11793 0.12094 0.12163 0.12187 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21074 0.21248 0.21328 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23984 0.24625 0.25626 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27481 0.28512 Alpha virt. eigenvalues -- 0.28700 0.30052 0.30098 0.30794 0.31644 Alpha virt. eigenvalues -- 0.32061 0.32974 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45499 0.47382 Alpha virt. eigenvalues -- 0.53071 0.54772 0.55199 0.56761 0.56988 Alpha virt. eigenvalues -- 0.57158 0.57400 0.57994 0.58715 0.58769 Alpha virt. eigenvalues -- 0.59865 0.61030 0.62723 0.63452 0.66777 Alpha virt. eigenvalues -- 0.67063 0.67369 0.67414 0.67470 0.67742 Alpha virt. eigenvalues -- 0.67886 0.68722 0.71430 0.72306 0.72705 Alpha virt. eigenvalues -- 0.73494 0.74231 0.74251 0.74976 0.76639 Alpha virt. eigenvalues -- 0.76658 0.76727 0.79799 0.82920 0.86136 Alpha virt. eigenvalues -- 0.88182 0.89604 0.89611 0.90357 0.92012 Alpha virt. eigenvalues -- 0.92935 0.94184 0.94373 0.94879 0.94950 Alpha virt. eigenvalues -- 1.00592 1.00656 1.03043 1.04123 1.04560 Alpha virt. eigenvalues -- 1.06305 1.06546 1.08514 1.08746 1.08947 Alpha virt. eigenvalues -- 1.09589 1.12233 1.12378 1.12981 1.13200 Alpha virt. eigenvalues -- 1.13332 1.14221 1.19710 1.20963 1.21193 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51883 1.59055 1.65497 Alpha virt. eigenvalues -- 1.67166 1.82822 1.83354 2.60548 2.81386 Alpha virt. eigenvalues -- 2.83597 3.42050 3.92801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658803 -0.008755 -0.001496 -0.001628 0.002799 0.089904 2 Ag -0.008755 18.957076 0.086086 0.085693 0.075588 -0.005513 3 Ag -0.001496 0.086086 18.628733 0.016829 0.051501 0.057917 4 Ag -0.001628 0.085693 0.016829 18.629473 0.051907 0.012733 5 Ag 0.002799 0.075588 0.051501 0.051907 18.628269 0.061035 6 Ag 0.089904 -0.005513 0.057917 0.012733 0.061035 18.632579 7 Ag 0.090137 -0.005403 0.012745 0.057703 0.060733 0.047921 8 Ag 0.089885 -0.005453 0.012759 0.058059 0.013076 0.017462 9 Ag 0.089859 -0.005642 0.057838 0.012717 0.013064 0.056932 10 Ag 0.002840 0.075970 0.051326 0.051559 0.018052 0.013088 11 N 0.055464 0.000022 0.000365 0.000377 -0.000587 -0.004416 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002341 0.000002 -0.000124 -0.000060 0.000047 0.002232 14 C -0.002413 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003255 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090137 0.089885 0.089859 0.002840 0.055464 -0.002352 2 Ag -0.005403 -0.005453 -0.005642 0.075970 0.000022 0.000002 3 Ag 0.012745 0.012759 0.057838 0.051326 0.000365 -0.000060 4 Ag 0.057703 0.058059 0.012717 0.051559 0.000377 -0.000124 5 Ag 0.060733 0.013076 0.013064 0.018052 -0.000587 0.000049 6 Ag 0.047921 0.017462 0.056932 0.013088 -0.004416 -0.002533 7 Ag 18.631863 0.056789 0.017341 0.013083 -0.004470 0.002288 8 Ag 0.056789 18.632251 0.048170 0.060864 -0.004317 0.002212 9 Ag 0.017341 0.048170 18.632732 0.060798 -0.004523 -0.002545 10 Ag 0.013083 0.060864 0.060798 18.627687 -0.000587 0.000047 11 N -0.004470 -0.004317 -0.004523 -0.000587 6.325452 0.462011 12 C 0.002288 0.002212 -0.002545 0.000047 0.462011 5.281211 13 C -0.002557 -0.002539 0.002285 0.000048 0.462045 -0.197098 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043332 0.452394 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026621 0.328396 16 C -0.000635 -0.000620 0.000657 -0.000022 -0.043328 -0.028788 17 H 0.001950 0.001922 -0.003221 0.000052 -0.026614 0.006387 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076329 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000149 -0.000291 0.000001 0.003477 0.000808 21 H -0.000014 -0.000013 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002341 -0.002413 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002232 -0.000630 0.001941 0.000670 -0.003255 0.000010 7 Ag -0.002557 0.000664 -0.003246 -0.000635 0.001950 0.000011 8 Ag -0.002539 0.000681 -0.003282 -0.000620 0.001922 0.000009 9 Ag 0.002285 -0.000635 0.001951 0.000657 -0.003221 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462045 -0.043332 -0.026621 -0.043328 -0.026614 -0.035029 12 C -0.197098 0.452394 0.328396 -0.028788 0.006387 -0.076329 13 C 5.281287 -0.028779 0.006385 0.452428 0.328400 -0.076347 14 C -0.028779 5.089214 -0.050687 -0.057355 -0.000958 0.527752 15 H 0.006385 -0.050687 0.482292 -0.000958 -0.000069 0.004414 16 C 0.452428 -0.057355 -0.000958 5.089150 -0.050679 0.527753 17 H 0.328400 -0.000958 -0.000069 -0.050679 0.482338 0.004417 18 C -0.076347 0.527752 0.004414 0.527753 0.004417 5.005405 19 H 0.000807 0.312891 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312880 0.001973 -0.018140 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324390 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000149 -0.000013 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000808 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312891 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312880 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018140 0.324390 19 H 0.473479 -0.000076 -0.001647 20 H -0.000076 0.473491 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084423 2 Ag -0.249670 3 Ag 0.025848 4 Ag 0.025031 5 Ag 0.024411 6 Ag 0.022078 7 Ag 0.023237 8 Ag 0.022227 9 Ag 0.022365 10 Ag 0.025170 11 N -0.118683 12 C -0.212091 13 C -0.212239 14 C -0.178829 15 H 0.245397 16 C -0.178799 17 H 0.245359 18 C -0.166428 19 H 0.238579 20 H 0.238573 21 H 0.242888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084423 2 Ag -0.249670 3 Ag 0.025848 4 Ag 0.025031 5 Ag 0.024411 6 Ag 0.022078 7 Ag 0.023237 8 Ag 0.022227 9 Ag 0.022365 10 Ag 0.025170 11 N -0.118683 12 C 0.033306 13 C 0.033120 14 C 0.059750 15 H 0.000000 16 C 0.059773 17 H 0.000000 18 C 0.076460 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12543.1166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6223 Y= -0.0012 Z= -0.0011 Tot= 9.6223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9020 YY= -226.3539 ZZ= -236.6849 XY= 0.0495 XZ= 0.0403 YZ= 0.0211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0783 YY= -11.3737 ZZ= -21.7046 XY= 0.0495 XZ= 0.0403 YZ= 0.0211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9026 YYY= 0.0470 ZZZ= 0.1191 XYY= 64.5324 XXY= 0.0001 XXZ= 0.0188 XZZ= 135.7823 YZZ= 0.0318 YYZ= 0.0265 XYZ= -0.1854 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.3117 YYYY= -2406.1686 ZZZZ= -2207.3937 XXXY= 0.9592 XXXZ= 0.8099 YYYX= -0.1822 YYYZ= 0.0351 ZZZX= -0.3382 ZZZY= -0.1485 XXYY= -2540.3661 XXZZ= -3001.2266 YYZZ= -782.7378 XXYZ= 1.3026 YYXZ= -0.0355 ZZXY= -0.1733 N-N= 3.261209896643D+03 E-N=-1.023191399189D+04 KE= 7.865514361399D+02 Exact polarizability: 707.328 -0.084 410.414 -0.044 0.058 377.552 Approx polarizability:1513.079 -0.1511091.889 -0.010 0.1401004.388 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 6 18:09:44 2008, MaxMem= 1009254400 cpu: 30.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 8 IXYZ=3 IStep= 2. Leave Link 106 at Thu Nov 6 18:09:44 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.3050841073 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 6 18:09:44 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Thu Nov 6 18:09:52 2008, MaxMem= 1009254400 cpu: 316.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 6 18:09:53 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 6 18:09:54 2008, MaxMem= 1009254400 cpu: 14.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564659372 DIIS: error= 1.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564659372 IErMin= 1 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 2.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.69D-06 MaxDP=1.47D-04 OVMax= 2.07D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.69D-06 CP: 1.00D+00 E= -1706.29564664276 Delta-E= -0.000000049032 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564664276 IErMin= 2 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 2.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-01 0.942D+00 Coeff: 0.582D-01 0.942D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.40D-07 MaxDP=3.34D-05 DE=-4.90D-08 OVMax= 3.97D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 9.36D-07 CP: 1.00D+00 9.77D-01 E= -1706.29564664371 Delta-E= -0.000000000957 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564664371 IErMin= 2 ErrMin= 1.59D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-02 0.447D+00 0.562D+00 Coeff: -0.886D-02 0.447D+00 0.562D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=1.25D-05 DE=-9.57D-10 OVMax= 4.01D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.73D-07 CP: 1.00D+00 1.02D+00 7.24D-01 E= -1706.29564664540 Delta-E= -0.000000001685 Rises=F Damp=F DIIS: error= 7.33D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564664540 IErMin= 4 ErrMin= 7.33D-07 ErrMax= 7.33D-07 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-02 0.228D+00 0.359D+00 0.421D+00 Coeff: -0.759D-02 0.228D+00 0.359D+00 0.421D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=5.03D-06 DE=-1.69D-09 OVMax= 1.55D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.02D+00 7.64D-01 8.16D-01 E= -1706.29564664437 Delta-E= 0.000000001030 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.29564664540 IErMin= 5 ErrMin= 2.62D-07 ErrMax= 2.62D-07 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-02 0.527D-01 0.138D+00 0.269D+00 0.543D+00 Coeff: -0.325D-02 0.527D-01 0.138D+00 0.269D+00 0.543D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.98D-08 MaxDP=2.28D-06 DE= 1.03D-09 OVMax= 9.53D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.94D-08 CP: 1.00D+00 1.02D+00 7.87D-01 9.11D-01 9.06D-01 E= -1706.29564664584 Delta-E= -0.000000001472 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564664584 IErMin= 6 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 8.17D-12 BMatP= 2.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D-04-0.351D-01-0.805D-03 0.835D-01 0.393D+00 0.559D+00 Coeff: 0.673D-04-0.351D-01-0.805D-03 0.835D-01 0.393D+00 0.559D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.31D-08 MaxDP=1.27D-06 DE=-1.47D-09 OVMax= 8.57D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 1.00D+00 1.02D+00 8.05D-01 9.75D-01 1.15D+00 CP: 9.74D-01 E= -1706.29564664777 Delta-E= -0.000000001925 Rises=F Damp=F DIIS: error= 4.21D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564664777 IErMin= 7 ErrMin= 4.21D-08 ErrMax= 4.21D-08 EMaxC= 1.00D-01 BMatC= 9.10D-13 BMatP= 8.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.360D-01-0.368D-01-0.168D-01 0.627D-01 0.283D+00 Coeff-Com: 0.743D+00 Coeff: 0.103D-02-0.360D-01-0.368D-01-0.168D-01 0.627D-01 0.283D+00 Coeff: 0.743D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=1.03D-06 DE=-1.93D-09 OVMax= 5.72D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.02D+00 8.21D-01 1.03D+00 1.21D+00 CP: 1.15D+00 1.12D+00 E= -1706.29564664498 Delta-E= 0.000000002791 Rises=F Damp=F DIIS: error= 2.62D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564664777 IErMin= 8 ErrMin= 2.62D-08 ErrMax= 2.62D-08 EMaxC= 1.00D-01 BMatC= 2.33D-13 BMatP= 9.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-03-0.134D-01-0.168D-01-0.178D-01-0.275D-01 0.613D-01 Coeff-Com: 0.427D+00 0.587D+00 Coeff: 0.490D-03-0.134D-01-0.168D-01-0.178D-01-0.275D-01 0.613D-01 Coeff: 0.427D+00 0.587D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.68D-09 MaxDP=2.78D-07 DE= 2.79D-09 OVMax= 1.81D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.76D-09 CP: 1.00D+00 1.02D+00 8.23D-01 1.04D+00 1.26D+00 CP: 1.18D+00 1.33D+00 9.04D-01 E= -1706.29564664300 Delta-E= 0.000000001973 Rises=F Damp=F DIIS: error= 2.02D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.29564664777 IErMin= 9 ErrMin= 2.02D-08 ErrMax= 2.02D-08 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 2.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-04 0.137D-02-0.818D-03-0.753D-02-0.405D-01-0.411D-01 Coeff-Com: 0.811D-01 0.462D+00 0.545D+00 Coeff: 0.624D-04 0.137D-02-0.818D-03-0.753D-02-0.405D-01-0.411D-01 Coeff: 0.811D-01 0.462D+00 0.545D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.36D-09 MaxDP=1.83D-07 DE= 1.97D-09 OVMax= 1.04D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.35D-09 CP: 1.00D+00 1.02D+00 8.24D-01 1.04D+00 1.27D+00 CP: 1.23D+00 1.37D+00 1.10D+00 6.39D-01 E= -1706.29564664475 Delta-E= -0.000000001748 Rises=F Damp=F DIIS: error= 8.22D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.29564664777 IErMin=10 ErrMin= 8.22D-09 ErrMax= 8.22D-09 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 1.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-04 0.325D-02 0.211D-02-0.329D-02-0.288D-01-0.390D-01 Coeff-Com: -0.125D-01 0.214D+00 0.363D+00 0.502D+00 Coeff: -0.367D-04 0.325D-02 0.211D-02-0.329D-02-0.288D-01-0.390D-01 Coeff: -0.125D-01 0.214D+00 0.363D+00 0.502D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.86D-09 MaxDP=5.56D-08 DE=-1.75D-09 OVMax= 3.56D-07 SCF Done: E(RB+HF-LYP) = -1706.29564664 A.U. after 10 cycles Convg = 0.1857D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865515026628D+02 PE=-1.023210344615D+04 EE= 4.477951212736D+03 Leave Link 502 at Thu Nov 6 18:10:26 2008, MaxMem= 1009254400 cpu: 1368.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12030400D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44889468D-01 Leave Link 801 at Thu Nov 6 18:10:26 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.58D+00 Max=9.98D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.12D+02 Max=1.45D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=3.17D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.47D+03 Max=9.38D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.35D+04 Max=3.44D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.85D+04 Max=5.02D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.21D+05 Max=1.33D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.88D+05 Max=2.40D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.21D+05 Max=1.19D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.32D+05 Max=2.63D+07 LinEq1: Iter= 10 NonCon= 21 RMS=7.67D+05 Max=9.06D+07 LinEq1: Iter= 11 NonCon= 21 RMS=3.50D+06 Max=3.81D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.08D+07 Max=9.60D+08 LinEq1: Iter= 13 NonCon= 21 RMS=2.29D+07 Max=2.38D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.50D+07 Max=3.61D+09 LinEq1: Iter= 15 NonCon= 21 RMS=6.54D+07 Max=9.98D+09 LinEq1: Iter= 16 NonCon= 21 RMS=1.97D+08 Max=2.04D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.52D+08 Max=4.23D+10 LinEq1: Iter= 18 NonCon= 21 RMS=7.99D+08 Max=6.23D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.09D+09 Max=8.56D+10 LinEq1: Iter= 20 NonCon= 21 RMS=2.88D+09 Max=4.38D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.43D+09 Max=6.75D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.10D+09 Max=3.72D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.78D+09 Max=6.86D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.13D+10 Max=1.25D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.80D+09 Max=9.08D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.10D+09 Max=2.43D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.11D+09 Max=1.42D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.03D+09 Max=1.36D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.30D+09 Max=3.20D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.18D+09 Max=1.83D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.35D+09 Max=1.68D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.48D+09 Max=9.60D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.13D+09 Max=7.51D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.12D+09 Max=8.93D+10 LinEq1: Iter= 35 NonCon= 18 RMS=6.89D+08 Max=7.24D+10 LinEq1: Iter= 36 NonCon= 18 RMS=8.10D+08 Max=8.29D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.45D+08 Max=5.31D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.87D+08 Max=1.94D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.90D+08 Max=2.92D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.66D+08 Max=2.79D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.95D+08 Max=1.48D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.63D+08 Max=1.26D+10 LinEq1: Iter= 43 NonCon= 18 RMS=1.01D+08 Max=6.07D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.84D+07 Max=6.37D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.37D+07 Max=4.44D+09 LinEq1: Iter= 46 NonCon= 18 RMS=3.34D+07 Max=2.79D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.86D+07 Max=1.76D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.47D+07 Max=1.44D+09 LinEq1: Iter= 49 NonCon= 17 RMS=1.23D+07 Max=7.31D+08 LinEq1: Iter= 50 NonCon= 15 RMS=8.20D+06 Max=7.37D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.11D+06 Max=4.16D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.71D+06 Max=3.16D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.96D+06 Max=3.42D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.22D+06 Max=1.35D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.27D+06 Max=7.78D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.19D+05 Max=3.96D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.77D+05 Max=2.11D+07 LinEq1: Iter= 58 NonCon= 10 RMS=2.79D+05 Max=1.09D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.53D+05 Max=1.17D+07 LinEq1: Iter= 60 NonCon= 9 RMS=1.27D+05 Max=8.86D+06 LinEq1: Iter= 61 NonCon= 9 RMS=8.30D+04 Max=7.71D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.44D+04 Max=3.53D+06 LinEq1: Iter= 63 NonCon= 9 RMS=4.14D+04 Max=2.62D+06 LinEq1: Iter= 64 NonCon= 9 RMS=4.12D+04 Max=2.90D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.85D+04 Max=6.74D+05 LinEq1: Iter= 66 NonCon= 9 RMS=1.12D+04 Max=3.71D+05 LinEq1: Iter= 67 NonCon= 9 RMS=6.29D+03 Max=2.04D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.08D+03 Max=2.42D+05 LinEq1: Iter= 69 NonCon= 9 RMS=2.18D+03 Max=1.58D+05 LinEq1: Iter= 70 NonCon= 9 RMS=1.71D+03 Max=1.06D+05 LinEq1: Iter= 71 NonCon= 9 RMS=8.39D+02 Max=3.93D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.04D+02 Max=4.30D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.23D+02 Max=2.24D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.35D+01 Max=5.38D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.27D+01 Max=1.80D+03 LinEq1: Iter= 76 NonCon= 9 RMS=6.81D+00 Max=5.10D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.12D+00 Max=3.17D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.59D+00 Max=9.34D+01 LinEq1: Iter= 79 NonCon= 9 RMS=5.61D-01 Max=2.32D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.17D-01 Max=1.26D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.10D-01 Max=6.63D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.57D-02 Max=3.62D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.55D-02 Max=1.54D+00 LinEq1: Iter= 84 NonCon= 9 RMS=7.74D-03 Max=6.90D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.06D-03 Max=2.45D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.29D-04 Max=5.43D-02 LinEq1: Iter= 87 NonCon= 6 RMS=3.31D-04 Max=2.97D-02 LinEq1: Iter= 88 NonCon= 6 RMS=1.13D-04 Max=6.46D-03 LinEq1: Iter= 89 NonCon= 6 RMS=3.38D-05 Max=1.94D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.33D-05 Max=7.38D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.01D-06 Max=2.97D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.69D-06 Max=9.00D-05 LinEq1: Iter= 93 NonCon= 6 RMS=8.17D-07 Max=3.84D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.27D-07 Max=1.01D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.05D-07 Max=5.71D-06 LinEq1: Iter= 96 NonCon= 6 RMS=4.04D-08 Max=2.72D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.49D-08 Max=1.04D-06 LinEq1: Iter= 98 NonCon= 3 RMS=7.24D-09 Max=5.98D-07 LinEq1: Iter= 99 NonCon= 2 RMS=2.99D-09 Max=1.85D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.03D-09 Max=5.89D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707293D+03 2 -0.885326D-01 0.410392D+03 3 -0.623999D-01 0.632929D-01 0.377522D+03 Isotropic polarizability for W= 0.000000 498.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853829D+03 2 -0.134200D+00 0.452889D+03 3 -0.844923D-01 0.582621D-01 0.419267D+03 Isotropic polarizability for W= 0.058042 575.33 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979634D+03 2 -0.171055D+00 0.483338D+03 3 -0.110166D+00 0.534003D-01 0.449288D+03 Isotropic polarizability for W= 0.072323 637.42 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152122D+04 2 -0.511889D+00 0.541471D+03 3 -0.344303D+00 0.409476D-01 0.506859D+03 Isotropic polarizability for W= 0.088645 856.52 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.269485D+05 2 0.126414D+02 0.860832D+03 3 0.760152D+01 -0.144187D-01 0.818631D+03 Isotropic polarizability for W= 0.123144 -8423.01 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.195584D+03 2 0.289786D+01 0.252184D+04 3 0.134939D+01 -0.117798D+00 0.191341D+04 Isotropic polarizability for W= 0.140195 1413.22 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644074D+03 2 0.283673D+01 -0.138926D+04 3 0.632181D-01 -0.250605D+01 -0.513245D+03 Isotropic polarizability for W= 0.154452 -848.86 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707293D+03-0.885326D-01-0.623999D-01 2-0.885326D-01 0.410392D+03 0.632929D-01 3-0.623999D-01 0.632929D-01 0.377522D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853829D+03-0.134200D+00-0.844923D-01 2-0.134200D+00 0.452889D+03 0.582621D-01 3-0.844923D-01 0.582621D-01 0.419267D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979634D+03-0.171055D+00-0.110166D+00 2-0.171055D+00 0.483338D+03 0.534003D-01 3-0.110166D+00 0.534003D-01 0.449288D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152122D+04-0.511889D+00-0.344303D+00 2-0.511889D+00 0.541471D+03 0.409476D-01 3-0.344303D+00 0.409476D-01 0.506859D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.269485D+05 0.126414D+02 0.760152D+01 2 0.126414D+02 0.860832D+03-0.144187D-01 3 0.760152D+01-0.144187D-01 0.818631D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.195584D+03 0.289786D+01 0.134939D+01 2 0.289786D+01 0.252184D+04-0.117798D+00 3 0.134939D+01-0.117798D+00 0.191341D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644074D+03 0.283673D+01 0.632181D-01 2 0.283673D+01-0.138926D+04-0.250605D+01 3 0.632181D-01-0.250605D+01-0.513245D+03 Leave Link 1002 at Thu Nov 6 19:46:55 2008, MaxMem= 1009254400 cpu: 269143.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37982 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60151 -3.60144 -3.58409 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24173 -2.24109 -2.24072 Alpha occ. eigenvalues -- -2.24032 -2.24028 -2.23995 -2.23966 -2.23942 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23908 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23862 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22274 -2.22236 -2.22103 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84017 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50575 -0.46911 Alpha occ. eigenvalues -- -0.44383 -0.43231 -0.40197 -0.36735 -0.36613 Alpha occ. eigenvalues -- -0.36564 -0.36449 -0.36192 -0.36004 -0.36000 Alpha occ. eigenvalues -- -0.35597 -0.35495 -0.35490 -0.35440 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33876 Alpha occ. eigenvalues -- -0.33868 -0.33768 -0.33416 -0.33270 -0.33268 Alpha occ. eigenvalues -- -0.33243 -0.32917 -0.32824 -0.32746 -0.32402 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31255 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30117 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29361 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27572 -0.21899 -0.19405 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08915 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00891 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09590 0.09779 0.09938 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16215 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21076 0.21249 0.21330 0.21554 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25763 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28702 0.30055 0.30097 0.30798 0.31646 Alpha virt. eigenvalues -- 0.32062 0.32974 0.34498 0.34795 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38979 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47382 Alpha virt. eigenvalues -- 0.53074 0.54772 0.55199 0.56761 0.56989 Alpha virt. eigenvalues -- 0.57156 0.57400 0.57995 0.58718 0.58771 Alpha virt. eigenvalues -- 0.59854 0.61031 0.62723 0.63451 0.66779 Alpha virt. eigenvalues -- 0.67061 0.67370 0.67414 0.67471 0.67746 Alpha virt. eigenvalues -- 0.67891 0.68723 0.71430 0.72310 0.72707 Alpha virt. eigenvalues -- 0.73495 0.74236 0.74253 0.74976 0.76638 Alpha virt. eigenvalues -- 0.76653 0.76727 0.79799 0.82917 0.86141 Alpha virt. eigenvalues -- 0.88185 0.89606 0.89608 0.90360 0.92017 Alpha virt. eigenvalues -- 0.92936 0.94184 0.94372 0.94879 0.94953 Alpha virt. eigenvalues -- 1.00593 1.00663 1.03043 1.04123 1.04562 Alpha virt. eigenvalues -- 1.06304 1.06546 1.08518 1.08747 1.08949 Alpha virt. eigenvalues -- 1.09602 1.12233 1.12375 1.12978 1.13200 Alpha virt. eigenvalues -- 1.13332 1.14210 1.19710 1.20956 1.21187 Alpha virt. eigenvalues -- 1.38338 1.45151 1.51880 1.59050 1.65564 Alpha virt. eigenvalues -- 1.67165 1.82814 1.83388 2.60551 2.81356 Alpha virt. eigenvalues -- 2.83641 3.42003 3.92850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658757 -0.008755 -0.001498 -0.001605 0.002785 0.089932 2 Ag -0.008755 18.957006 0.086153 0.085678 0.075565 -0.005526 3 Ag -0.001498 0.086153 18.628751 0.016830 0.051510 0.057840 4 Ag -0.001605 0.085678 0.016830 18.629537 0.051926 0.012734 5 Ag 0.002785 0.075565 0.051510 0.051926 18.628249 0.061003 6 Ag 0.089932 -0.005526 0.057840 0.012734 0.061003 18.632565 7 Ag 0.090137 -0.005423 0.012774 0.057699 0.060753 0.047978 8 Ag 0.089896 -0.005447 0.012784 0.057955 0.013089 0.017431 9 Ag 0.089880 -0.005619 0.057729 0.012722 0.013075 0.056961 10 Ag 0.002824 0.076037 0.051279 0.051613 0.018039 0.013116 11 N 0.055462 0.000022 0.000365 0.000376 -0.000587 -0.004414 12 C -0.002357 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002337 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002413 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001940 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003255 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090137 0.089896 0.089880 0.002824 0.055462 -0.002357 2 Ag -0.005423 -0.005447 -0.005619 0.076037 0.000022 0.000002 3 Ag 0.012774 0.012784 0.057729 0.051279 0.000365 -0.000060 4 Ag 0.057699 0.057955 0.012722 0.051613 0.000376 -0.000124 5 Ag 0.060753 0.013089 0.013075 0.018039 -0.000587 0.000049 6 Ag 0.047978 0.017431 0.056961 0.013116 -0.004414 -0.002533 7 Ag 18.631936 0.056666 0.017330 0.013125 -0.004472 0.002287 8 Ag 0.056666 18.632341 0.048207 0.060794 -0.004323 0.002214 9 Ag 0.017330 0.048207 18.632915 0.060713 -0.004511 -0.002543 10 Ag 0.013125 0.060794 0.060713 18.627776 -0.000587 0.000047 11 N -0.004472 -0.004323 -0.004511 -0.000587 6.325449 0.462012 12 C 0.002287 0.002214 -0.002543 0.000047 0.462012 5.281206 13 C -0.002556 -0.002540 0.002280 0.000048 0.462043 -0.197098 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003244 -0.003282 0.001949 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043326 -0.028787 17 H 0.001951 0.001924 -0.003224 0.000051 -0.026615 0.006386 18 C 0.000012 0.000009 0.000010 0.000000 -0.035030 -0.076329 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018059 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002337 -0.002413 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001940 0.000670 -0.003255 0.000010 7 Ag -0.002556 0.000664 -0.003244 -0.000635 0.001951 0.000012 8 Ag -0.002540 0.000681 -0.003282 -0.000621 0.001924 0.000009 9 Ag 0.002280 -0.000635 0.001949 0.000657 -0.003224 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000051 0.000000 11 N 0.462043 -0.043333 -0.026620 -0.043326 -0.026615 -0.035030 12 C -0.197098 0.452396 0.328396 -0.028787 0.006386 -0.076329 13 C 5.281288 -0.028780 0.006385 0.452427 0.328402 -0.076348 14 C -0.028780 5.089209 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482283 -0.000958 -0.000069 0.004415 16 C 0.452427 -0.057355 -0.000958 5.089152 -0.050679 0.527753 17 H 0.328402 -0.000958 -0.000069 -0.050679 0.482344 0.004416 18 C -0.076348 0.527751 0.004415 0.527753 0.004416 5.005405 19 H 0.000807 0.312891 0.001972 0.004624 0.000004 -0.018146 20 H -0.018056 0.004624 0.000004 0.312880 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324390 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018059 0.000807 0.004175 13 C 0.000807 -0.018056 0.004177 14 C 0.312891 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312880 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018146 -0.018141 0.324390 19 H 0.473478 -0.000076 -0.001647 20 H -0.000076 0.473490 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084428 2 Ag -0.249694 3 Ag 0.025933 4 Ag 0.024990 5 Ag 0.024439 6 Ag 0.022101 7 Ag 0.023175 8 Ag 0.022376 9 Ag 0.022256 10 Ag 0.025119 11 N -0.118684 12 C -0.212088 13 C -0.212238 14 C -0.178829 15 H 0.245403 16 C -0.178801 17 H 0.245355 18 C -0.166427 19 H 0.238580 20 H 0.238573 21 H 0.242888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084428 2 Ag -0.249694 3 Ag 0.025933 4 Ag 0.024990 5 Ag 0.024439 6 Ag 0.022101 7 Ag 0.023175 8 Ag 0.022376 9 Ag 0.022256 10 Ag 0.025119 11 N -0.118684 12 C 0.033315 13 C 0.033117 14 C 0.059751 15 H 0.000000 16 C 0.059772 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.8423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6223 Y= -0.0018 Z= -0.0010 Tot= 9.6223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9020 YY= -226.3543 ZZ= -236.6853 XY= 0.0530 XZ= 0.0389 YZ= 0.0207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0785 YY= -11.3738 ZZ= -21.7047 XY= 0.0530 XZ= 0.0389 YZ= 0.0207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9721 YYY= 0.0397 ZZZ= 0.0575 XYY= 64.5162 XXY= 0.0050 XXZ= -0.0013 XZZ= 135.7627 YZZ= 0.0348 YYZ= 0.0119 XYZ= -0.1893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1094 YYYY= -2406.1659 ZZZZ= -2207.0541 XXXY= 1.0905 XXXZ= 0.9455 YYYX= -0.0959 YYYZ= -0.0564 ZZZX= -0.2439 ZZZY= -0.2343 XXYY= -2540.3327 XXZZ= -3001.1595 YYZZ= -782.6864 XXYZ= 1.2820 YYXZ= -0.0029 ZZXY= -0.1353 N-N= 3.261305084107D+03 E-N=-1.023210344486D+04 KE= 7.865515026628D+02 Exact polarizability: 707.293 -0.089 410.392 -0.062 0.063 377.522 Approx polarizability:1512.861 -0.1521091.834 -0.085 0.1271004.283 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 6 19:46:57 2008, MaxMem= 1009254400 cpu: 27.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 9 IXYZ=1 IStep= 1. Leave Link 106 at Thu Nov 6 19:46:57 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2439296482 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 6 19:46:58 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Thu Nov 6 19:47:05 2008, MaxMem= 1009254400 cpu: 277.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 6 19:47:06 2008, MaxMem= 1009254400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 6 19:47:06 2008, MaxMem= 1009254400 cpu: 16.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564672492 DIIS: error= 1.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564672492 IErMin= 1 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 2.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.69D-06 MaxDP=1.46D-04 OVMax= 2.07D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.69D-06 CP: 1.00D+00 E= -1706.29564677393 Delta-E= -0.000000049012 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564677393 IErMin= 2 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 2.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-01 0.942D+00 Coeff: 0.582D-01 0.942D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.39D-07 MaxDP=3.33D-05 DE=-4.90D-08 OVMax= 4.00D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 9.35D-07 CP: 1.00D+00 9.77D-01 E= -1706.29564677612 Delta-E= -0.000000002194 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564677612 IErMin= 2 ErrMin= 1.58D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.878D-02 0.448D+00 0.561D+00 Coeff: -0.878D-02 0.448D+00 0.561D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=1.34D-05 DE=-2.19D-09 OVMax= 4.07D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.75D-07 CP: 1.00D+00 1.02D+00 7.26D-01 E= -1706.29564677767 Delta-E= -0.000000001543 Rises=F Damp=F DIIS: error= 7.77D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564677767 IErMin= 4 ErrMin= 7.77D-07 ErrMax= 7.77D-07 EMaxC= 1.00D-01 BMatC= 2.20D-10 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-02 0.229D+00 0.360D+00 0.419D+00 Coeff: -0.764D-02 0.229D+00 0.360D+00 0.419D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=5.61D-06 DE=-1.54D-09 OVMax= 1.60D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.02D+00 7.64D-01 8.04D-01 E= -1706.29564677950 Delta-E= -0.000000001836 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564677950 IErMin= 5 ErrMin= 2.51D-07 ErrMax= 2.51D-07 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 2.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.546D-01 0.140D+00 0.270D+00 0.538D+00 Coeff: -0.329D-02 0.546D-01 0.140D+00 0.270D+00 0.538D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.13D-08 MaxDP=2.34D-06 DE=-1.84D-09 OVMax= 9.59D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.00D-08 CP: 1.00D+00 1.02D+00 7.88D-01 9.02D-01 8.89D-01 E= -1706.29564677803 Delta-E= 0.000000001476 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564677950 IErMin= 6 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 8.25D-12 BMatP= 2.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-04-0.349D-01-0.381D-04 0.842D-01 0.389D+00 0.562D+00 Coeff: 0.442D-04-0.349D-01-0.381D-04 0.842D-01 0.389D+00 0.562D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.34D-08 MaxDP=1.23D-06 DE= 1.48D-09 OVMax= 8.60D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 1.00D+00 1.02D+00 8.06D-01 9.64D-01 1.13D+00 CP: 9.81D-01 E= -1706.29564677613 Delta-E= 0.000000001899 Rises=F Damp=F DIIS: error= 4.35D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1706.29564677950 IErMin= 7 ErrMin= 4.35D-08 ErrMax= 4.35D-08 EMaxC= 1.00D-01 BMatC= 8.95D-13 BMatP= 8.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.362D-01-0.368D-01-0.164D-01 0.647D-01 0.281D+00 Coeff-Com: 0.743D+00 Coeff: 0.103D-02-0.362D-01-0.368D-01-0.164D-01 0.647D-01 0.281D+00 Coeff: 0.743D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=1.05D-06 DE= 1.90D-09 OVMax= 5.77D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 1.02D+00 8.22D-01 1.02D+00 1.19D+00 CP: 1.16D+00 1.11D+00 E= -1706.29564677879 Delta-E= -0.000000002657 Rises=F Damp=F DIIS: error= 2.65D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -1706.29564677950 IErMin= 8 ErrMin= 2.65D-08 ErrMax= 2.65D-08 EMaxC= 1.00D-01 BMatC= 2.55D-13 BMatP= 8.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-03-0.141D-01-0.174D-01-0.183D-01-0.260D-01 0.622D-01 Coeff-Com: 0.439D+00 0.574D+00 Coeff: 0.508D-03-0.141D-01-0.174D-01-0.183D-01-0.260D-01 0.622D-01 Coeff: 0.439D+00 0.574D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.75D-09 MaxDP=2.80D-07 DE=-2.66D-09 OVMax= 1.82D-06 SCF Done: E(RB+HF-LYP) = -1706.29564678 A.U. after 8 cycles Convg = 0.9755D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514370110D+02 PE=-1.023198166685D+04 EE= 4.477890653411D+03 Leave Link 502 at Thu Nov 6 19:47:33 2008, MaxMem= 1009254400 cpu: 1102.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12033338D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44876129D-01 Leave Link 801 at Thu Nov 6 19:47:33 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.15D+02 Max=1.47D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.87D+02 Max=2.71D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.01D+03 Max=9.80D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.44D+04 Max=3.53D+06 LinEq1: Iter= 5 NonCon= 21 RMS=5.02D+04 Max=5.32D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.25D+05 Max=1.37D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.94D+05 Max=2.48D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.29D+05 Max=1.20D+07 LinEq1: Iter= 9 NonCon= 21 RMS=3.02D+05 Max=4.01D+07 LinEq1: Iter= 10 NonCon= 21 RMS=9.88D+05 Max=1.05D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.98D+06 Max=5.31D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.14D+07 Max=1.10D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.37D+07 Max=2.43D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.79D+07 Max=3.69D+09 LinEq1: Iter= 15 NonCon= 21 RMS=9.43D+07 Max=1.25D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.15D+08 Max=2.90D+10 LinEq1: Iter= 17 NonCon= 21 RMS=5.18D+08 Max=3.88D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.68D+08 Max=7.66D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.45D+09 Max=1.80D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.52D+09 Max=5.96D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.96D+09 Max=7.57D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.12D+09 Max=3.81D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.42D+09 Max=5.94D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.04D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.92D+09 Max=9.12D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.15D+09 Max=2.67D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.15D+09 Max=1.47D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.06D+09 Max=1.32D+11 LinEq1: Iter= 29 NonCon= 19 RMS=1.86D+09 Max=2.38D+11 LinEq1: Iter= 30 NonCon= 19 RMS=1.94D+09 Max=2.19D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.35D+09 Max=1.73D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.48D+09 Max=8.34D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.16D+09 Max=1.07D+11 LinEq1: Iter= 34 NonCon= 18 RMS=1.16D+09 Max=8.73D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.62D+08 Max=7.98D+10 LinEq1: Iter= 36 NonCon= 18 RMS=1.05D+09 Max=1.00D+11 LinEq1: Iter= 37 NonCon= 18 RMS=8.03D+08 Max=6.07D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.01D+08 Max=2.01D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.04D+08 Max=2.02D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.19D+08 Max=1.93D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.15D+08 Max=1.23D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.48D+08 Max=1.28D+10 LinEq1: Iter= 43 NonCon= 18 RMS=8.44D+07 Max=8.96D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.15D+07 Max=7.12D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.01D+07 Max=3.36D+09 LinEq1: Iter= 46 NonCon= 18 RMS=3.71D+07 Max=2.15D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.70D+07 Max=2.74D+09 LinEq1: Iter= 48 NonCon= 17 RMS=1.46D+07 Max=1.20D+09 LinEq1: Iter= 49 NonCon= 17 RMS=1.52D+07 Max=1.64D+09 LinEq1: Iter= 50 NonCon= 15 RMS=8.69D+06 Max=5.88D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.78D+06 Max=3.81D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.47D+06 Max=3.47D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.99D+06 Max=3.80D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.20D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.30D+06 Max=7.50D+07 LinEq1: Iter= 56 NonCon= 12 RMS=9.02D+05 Max=5.22D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.98D+05 Max=2.13D+07 LinEq1: Iter= 58 NonCon= 12 RMS=3.60D+05 Max=1.66D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.46D+05 Max=9.97D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.30D+05 Max=7.77D+06 LinEq1: Iter= 61 NonCon= 9 RMS=8.00D+04 Max=4.85D+06 LinEq1: Iter= 62 NonCon= 9 RMS=6.01D+04 Max=4.29D+06 LinEq1: Iter= 63 NonCon= 9 RMS=4.43D+04 Max=3.94D+06 LinEq1: Iter= 64 NonCon= 9 RMS=4.15D+04 Max=2.65D+06 LinEq1: Iter= 65 NonCon= 9 RMS=2.88D+04 Max=1.46D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.28D+04 Max=3.62D+05 LinEq1: Iter= 67 NonCon= 9 RMS=9.08D+03 Max=3.14D+05 LinEq1: Iter= 68 NonCon= 9 RMS=6.10D+03 Max=3.86D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.54D+03 Max=2.86D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.33D+03 Max=1.22D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.77D+02 Max=6.69D+04 LinEq1: Iter= 72 NonCon= 9 RMS=5.13D+02 Max=5.79D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.62D+02 Max=2.05D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.89D+01 Max=4.79D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.94D+01 Max=1.84D+03 LinEq1: Iter= 76 NonCon= 9 RMS=1.23D+01 Max=7.77D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.98D+00 Max=2.47D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.91D+00 Max=1.34D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.62D-01 Max=4.18D+01 LinEq1: Iter= 80 NonCon= 9 RMS=3.00D-01 Max=2.04D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.58D-01 Max=9.56D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.28D-02 Max=3.08D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.77D-02 Max=1.30D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.94D-03 Max=9.76D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.04D-03 Max=3.01D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.01D-04 Max=5.89D-02 LinEq1: Iter= 87 NonCon= 6 RMS=3.54D-04 Max=3.04D-02 LinEq1: Iter= 88 NonCon= 6 RMS=1.07D-04 Max=5.48D-03 LinEq1: Iter= 89 NonCon= 6 RMS=3.19D-05 Max=2.06D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.32D-05 Max=7.37D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.54D-06 Max=3.26D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.60D-06 Max=9.02D-05 LinEq1: Iter= 93 NonCon= 6 RMS=1.19D-06 Max=6.69D-05 LinEq1: Iter= 94 NonCon= 6 RMS=4.67D-07 Max=2.14D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.60D-07 Max=6.84D-06 LinEq1: Iter= 96 NonCon= 6 RMS=7.27D-08 Max=3.97D-06 LinEq1: Iter= 97 NonCon= 6 RMS=1.96D-08 Max=9.88D-07 LinEq1: Iter= 98 NonCon= 3 RMS=7.12D-09 Max=5.85D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.30D-09 Max=2.49D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.38D-09 Max=8.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707330D+03 2 -0.679890D-01 0.410411D+03 3 -0.413268D-01 0.762445D-01 0.377542D+03 Isotropic polarizability for W= 0.000000 498.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853876D+03 2 -0.100252D+00 0.452914D+03 3 -0.512021D-01 0.745033D-01 0.419293D+03 Isotropic polarizability for W= 0.058042 575.36 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979669D+03 2 -0.143392D+00 0.483369D+03 3 -0.830415D-01 0.725446D-01 0.449320D+03 Isotropic polarizability for W= 0.072323 637.45 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152195D+04 2 -0.509762D+00 0.541518D+03 3 -0.342071D+00 0.626813D-01 0.506907D+03 Isotropic polarizability for W= 0.088645 856.79 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.266557D+05 2 0.931164D+01 0.861043D+03 3 0.509196D+01 0.173693D+00 0.818813D+03 Isotropic polarizability for W= 0.123144 -8325.28 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196806D+03 2 0.230259D+01 0.252416D+04 3 0.100047D+01 0.148610D+01 0.191452D+04 Isotropic polarizability for W= 0.140195 1413.96 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645802D+03 2 0.242567D+01 -0.138543D+04 3 -0.561110D-01 -0.318927D+00 -0.512705D+03 Isotropic polarizability for W= 0.154452 -847.98 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707330D+03-0.679890D-01-0.413268D-01 2-0.679890D-01 0.410411D+03 0.762445D-01 3-0.413268D-01 0.762445D-01 0.377542D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853876D+03-0.100252D+00-0.512021D-01 2-0.100252D+00 0.452914D+03 0.745033D-01 3-0.512021D-01 0.745033D-01 0.419293D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979669D+03-0.143392D+00-0.830415D-01 2-0.143392D+00 0.483369D+03 0.725446D-01 3-0.830415D-01 0.725446D-01 0.449320D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152195D+04-0.509762D+00-0.342071D+00 2-0.509762D+00 0.541518D+03 0.626813D-01 3-0.342071D+00 0.626813D-01 0.506907D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.266557D+05 0.931164D+01 0.509196D+01 2 0.931164D+01 0.861043D+03 0.173693D+00 3 0.509196D+01 0.173693D+00 0.818813D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196806D+03 0.230259D+01 0.100047D+01 2 0.230259D+01 0.252416D+04 0.148610D+01 3 0.100047D+01 0.148610D+01 0.191452D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645802D+03 0.242567D+01-0.561110D-01 2 0.242567D+01-0.138543D+04-0.318927D+00 3-0.561110D-01-0.318927D+00-0.512705D+03 Leave Link 1002 at Thu Nov 6 21:11:06 2008, MaxMem= 1009254400 cpu: 240262.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26558 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60171 -3.60165 -3.60150 -3.60143 -3.58411 Alpha occ. eigenvalues -- -3.57531 -2.24283 -2.24224 -2.24224 -2.24223 Alpha occ. eigenvalues -- -2.24214 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24027 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23899 -2.23895 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23853 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22276 -2.22238 -2.22105 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21256 -0.98558 -0.84018 -0.80082 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36733 -0.36613 Alpha occ. eigenvalues -- -0.36562 -0.36447 -0.36191 -0.36002 -0.35998 Alpha occ. eigenvalues -- -0.35596 -0.35493 -0.35488 -0.35439 -0.35392 Alpha occ. eigenvalues -- -0.35120 -0.35110 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33268 -0.33266 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32404 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30481 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29909 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21901 -0.19403 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08870 -0.07545 -0.07512 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00618 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00687 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12187 0.12299 Alpha virt. eigenvalues -- 0.13650 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21073 0.21249 0.21327 0.21552 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23984 0.24624 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27485 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30051 0.30097 0.30793 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34793 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37029 0.37685 0.38980 0.40923 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44333 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53071 0.54771 0.55199 0.56759 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57994 0.58716 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63452 0.66777 Alpha virt. eigenvalues -- 0.67063 0.67367 0.67415 0.67470 0.67744 Alpha virt. eigenvalues -- 0.67888 0.68722 0.71430 0.72305 0.72705 Alpha virt. eigenvalues -- 0.73495 0.74234 0.74252 0.74977 0.76641 Alpha virt. eigenvalues -- 0.76658 0.76733 0.79799 0.82920 0.86139 Alpha virt. eigenvalues -- 0.88181 0.89606 0.89610 0.90362 0.92012 Alpha virt. eigenvalues -- 0.92932 0.94184 0.94376 0.94881 0.94949 Alpha virt. eigenvalues -- 1.00588 1.00657 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06307 1.06545 1.08495 1.08748 1.08943 Alpha virt. eigenvalues -- 1.09582 1.12233 1.12381 1.13003 1.13199 Alpha virt. eigenvalues -- 1.13330 1.14224 1.19710 1.20961 1.21197 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51885 1.59056 1.65572 Alpha virt. eigenvalues -- 1.67166 1.82778 1.83352 2.60531 2.81325 Alpha virt. eigenvalues -- 2.83611 3.42077 3.92856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658843 -0.008759 -0.001485 -0.001584 0.002802 0.089832 2 Ag -0.008759 18.957090 0.086026 0.085742 0.075640 -0.005512 3 Ag -0.001485 0.086026 18.628613 0.016836 0.051491 0.057936 4 Ag -0.001584 0.085742 0.016836 18.629511 0.051875 0.012729 5 Ag 0.002802 0.075640 0.051491 0.051875 18.628234 0.061011 6 Ag 0.089832 -0.005512 0.057936 0.012729 0.061011 18.632483 7 Ag 0.090154 -0.005409 0.012743 0.057717 0.060773 0.047963 8 Ag 0.089800 -0.005432 0.012730 0.057976 0.013083 0.017423 9 Ag 0.089857 -0.005668 0.057972 0.012708 0.013061 0.056928 10 Ag 0.002833 0.075903 0.051338 0.051591 0.018045 0.013064 11 N 0.055476 0.000022 0.000365 0.000376 -0.000586 -0.004410 12 C -0.002347 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002343 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002411 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000050 0.001941 16 C -0.002405 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012334 -0.000001 -0.000295 -0.000022 0.000048 -0.003259 18 C -0.003747 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002381 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090154 0.089800 0.089857 0.002833 0.055476 -0.002347 2 Ag -0.005409 -0.005432 -0.005668 0.075903 0.000022 0.000002 3 Ag 0.012743 0.012730 0.057972 0.051338 0.000365 -0.000060 4 Ag 0.057717 0.057976 0.012708 0.051591 0.000376 -0.000124 5 Ag 0.060773 0.013083 0.013061 0.018045 -0.000586 0.000049 6 Ag 0.047963 0.017423 0.056928 0.013064 -0.004410 -0.002534 7 Ag 18.632079 0.056648 0.017386 0.013091 -0.004466 0.002288 8 Ag 0.056648 18.632258 0.048178 0.060880 -0.004323 0.002214 9 Ag 0.017386 0.048178 18.632675 0.060972 -0.004533 -0.002547 10 Ag 0.013091 0.060880 0.060972 18.627629 -0.000588 0.000047 11 N -0.004466 -0.004323 -0.004533 -0.000588 6.325459 0.462007 12 C 0.002288 0.002214 -0.002547 0.000047 0.462007 5.281210 13 C -0.002558 -0.002539 0.002291 0.000048 0.462042 -0.197097 14 C 0.000664 0.000681 -0.000636 -0.000021 -0.043333 0.452396 15 H -0.003247 -0.003282 0.001952 0.000047 -0.026621 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043329 -0.028788 17 H 0.001950 0.001924 -0.003219 0.000052 -0.026613 0.006387 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076326 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002343 -0.002411 0.012403 -0.002405 0.012334 -0.003747 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000050 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000630 0.001941 0.000671 -0.003259 0.000009 7 Ag -0.002558 0.000664 -0.003247 -0.000635 0.001950 0.000011 8 Ag -0.002539 0.000681 -0.003282 -0.000621 0.001924 0.000009 9 Ag 0.002291 -0.000636 0.001952 0.000657 -0.003219 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026621 -0.043329 -0.026613 -0.035029 12 C -0.197097 0.452396 0.328396 -0.028788 0.006387 -0.076326 13 C 5.281285 -0.028779 0.006384 0.452430 0.328400 -0.076345 14 C -0.028779 5.089206 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006384 -0.050686 0.482291 -0.000958 -0.000069 0.004414 16 C 0.452430 -0.057355 -0.000958 5.089145 -0.050678 0.527752 17 H 0.328400 -0.000958 -0.000069 -0.050678 0.482337 0.004416 18 C -0.076345 0.527751 0.004414 0.527752 0.004416 5.005402 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312882 0.001973 -0.018141 21 H 0.004176 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002381 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004176 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312882 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476901 Mulliken atomic charges: 1 1 Ag -0.084387 2 Ag -0.249647 3 Ag 0.025887 4 Ag 0.024976 5 Ag 0.024419 6 Ag 0.022276 7 Ag 0.023005 8 Ag 0.022547 9 Ag 0.022108 10 Ag 0.025089 11 N -0.118686 12 C -0.212096 13 C -0.212240 14 C -0.178826 15 H 0.245397 16 C -0.178797 17 H 0.245360 18 C -0.166428 19 H 0.238581 20 H 0.238574 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084387 2 Ag -0.249647 3 Ag 0.025887 4 Ag 0.024976 5 Ag 0.024419 6 Ag 0.022276 7 Ag 0.023005 8 Ag 0.022547 9 Ag 0.022108 10 Ag 0.025089 11 N -0.118686 12 C 0.033301 13 C 0.033119 14 C 0.059754 15 H 0.000000 16 C 0.059777 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12543.0091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6229 Y= -0.0017 Z= -0.0010 Tot= 9.6229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8973 YY= -226.3554 ZZ= -236.6864 XY= 0.0502 XZ= 0.0361 YZ= 0.0260 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0824 YY= -11.3757 ZZ= -21.7067 XY= 0.0502 XZ= 0.0361 YZ= 0.0260 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.8635 YYY= 0.0414 ZZZ= 0.0591 XYY= 64.5554 XXY= -0.0042 XXZ= -0.0090 XZZ= 135.8016 YZZ= 0.0300 YYZ= 0.0072 XYZ= -0.1841 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.2858 YYYY= -2406.1827 ZZZZ= -2207.0714 XXXY= 0.8495 XXXZ= 0.6996 YYYX= -0.2568 YYYZ= -0.0183 ZZZX= -0.4040 ZZZY= -0.1952 XXYY= -2540.3705 XXZZ= -3001.1988 YYZZ= -782.6930 XXYZ= 1.2820 YYXZ= -0.0554 ZZXY= -0.1880 N-N= 3.261243929648D+03 E-N=-1.023198167424D+04 KE= 7.865514370110D+02 Exact polarizability: 707.330 -0.068 410.411 -0.041 0.076 377.542 Approx polarizability:1513.189 -0.0931091.878 -0.023 0.2361004.325 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 6 21:11:09 2008, MaxMem= 1009254400 cpu: 47.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 9 IXYZ=1 IStep= 2. Leave Link 106 at Thu Nov 6 21:11:09 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.3389004144 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 6 21:11:09 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Thu Nov 6 21:11:17 2008, MaxMem= 1009254400 cpu: 357.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 6 21:11:18 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 6 21:11:18 2008, MaxMem= 1009254400 cpu: 15.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564658042 DIIS: error= 1.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564658042 IErMin= 1 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=1.22D-04 OVMax= 9.79D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 3.42D-06 CP: 1.00D+00 E= -1706.29564661862 Delta-E= -0.000000038204 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564661862 IErMin= 2 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D+00 0.897D+00 Coeff: 0.103D+00 0.897D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.94D-07 MaxDP=2.23D-05 DE=-3.82D-08 OVMax= 2.85D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.92D-07 CP: 1.00D+00 9.84D-01 E= -1706.29564661969 Delta-E= -0.000000001066 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564661969 IErMin= 3 ErrMin= 1.61D-06 ErrMax= 1.61D-06 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.466D+00 0.544D+00 Coeff: -0.102D-01 0.466D+00 0.544D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.47D-07 MaxDP=1.09D-05 DE=-1.07D-09 OVMax= 2.45D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.24D-07 CP: 1.00D+00 1.02D+00 6.97D-01 E= -1706.29564662097 Delta-E= -0.000000001283 Rises=F Damp=F DIIS: error= 7.32D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564662097 IErMin= 4 ErrMin= 7.32D-07 ErrMax= 7.32D-07 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 1.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.846D-02 0.248D+00 0.328D+00 0.432D+00 Coeff: -0.846D-02 0.248D+00 0.328D+00 0.432D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.63D-06 DE=-1.28D-09 OVMax= 8.99D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 8.55D-08 CP: 1.00D+00 1.02D+00 7.10D-01 7.33D-01 E= -1706.29564662194 Delta-E= -0.000000000972 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564662194 IErMin= 5 ErrMin= 2.91D-07 ErrMax= 2.91D-07 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02 0.726D-01 0.122D+00 0.287D+00 0.523D+00 Coeff: -0.382D-02 0.726D-01 0.122D+00 0.287D+00 0.523D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.63D-08 MaxDP=1.25D-06 DE=-9.72D-10 OVMax= 5.21D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.97D-08 CP: 1.00D+00 1.02D+00 7.08D-01 7.86D-01 7.69D-01 E= -1706.29564662088 Delta-E= 0.000000001062 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564662194 IErMin= 6 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 4.24D-12 BMatP= 2.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-03-0.960D-02 0.728D-02 0.104D+00 0.363D+00 0.536D+00 Coeff: -0.484D-03-0.960D-02 0.728D-02 0.104D+00 0.363D+00 0.536D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=5.92D-07 DE= 1.06D-09 OVMax= 3.13D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 1.02D+00 7.18D-01 8.16D-01 8.97D-01 CP: 9.01D-01 E= -1706.29564662610 Delta-E= -0.000000005223 Rises=F Damp=F DIIS: error= 2.40D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564662610 IErMin= 7 ErrMin= 2.40D-08 ErrMax= 2.40D-08 EMaxC= 1.00D-01 BMatC= 2.98D-13 BMatP= 4.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-03-0.192D-01-0.178D-01 0.934D-02 0.933D-01 0.253D+00 Coeff-Com: 0.681D+00 Coeff: 0.450D-03-0.192D-01-0.178D-01 0.934D-02 0.933D-01 0.253D+00 Coeff: 0.681D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=3.01D-07 DE=-5.22D-09 OVMax= 2.11D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.12D-09 CP: 1.00D+00 1.02D+00 7.24D-01 8.41D-01 9.21D-01 CP: 1.01D+00 1.15D+00 E= -1706.29564662491 Delta-E= 0.000000001191 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564662610 IErMin= 8 ErrMin= 1.60D-08 ErrMax= 1.60D-08 EMaxC= 1.00D-01 BMatC= 5.80D-14 BMatP= 2.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-03-0.782D-02-0.889D-02-0.993D-02-0.962D-02 0.286D-01 Coeff-Com: 0.324D+00 0.683D+00 Coeff: 0.278D-03-0.782D-02-0.889D-02-0.993D-02-0.962D-02 0.286D-01 Coeff: 0.324D+00 0.683D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.45D-09 MaxDP=1.79D-07 DE= 1.19D-09 OVMax= 1.25D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.98D-09 CP: 1.00D+00 1.02D+00 7.25D-01 8.48D-01 9.48D-01 CP: 1.07D+00 1.31D+00 1.15D+00 E= -1706.29564662662 Delta-E= -0.000000001712 Rises=F Damp=F DIIS: error= 1.42D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29564662662 IErMin= 9 ErrMin= 1.42D-08 ErrMax= 1.42D-08 EMaxC= 1.00D-01 BMatC= 3.43D-14 BMatP= 5.80D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.584D-04 0.585D-03-0.407D-03-0.831D-02-0.311D-01-0.572D-01 Coeff-Com: 0.168D-02 0.503D+00 0.592D+00 Coeff: 0.584D-04 0.585D-03-0.407D-03-0.831D-02-0.311D-01-0.572D-01 Coeff: 0.168D-02 0.503D+00 0.592D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.23D-09 MaxDP=1.01D-07 DE=-1.71D-09 OVMax= 6.90D-07 SCF Done: E(RB+HF-LYP) = -1706.29564663 A.U. after 9 cycles Convg = 0.3231D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865515018751D+02 PE=-1.023217070349D+04 EE= 4.477984654574D+03 Leave Link 502 at Thu Nov 6 21:11:47 2008, MaxMem= 1009254400 cpu: 1103.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12033149D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44892184D-01 Leave Link 801 at Thu Nov 6 21:11:47 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.57D+00 Max=9.95D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.19D+02 Max=1.50D+04 LinEq1: Iter= 2 NonCon= 21 RMS=3.06D+02 Max=3.94D+04 LinEq1: Iter= 3 NonCon= 21 RMS=8.59D+03 Max=9.54D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.58D+04 Max=3.78D+06 LinEq1: Iter= 5 NonCon= 21 RMS=5.23D+04 Max=4.95D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.31D+05 Max=1.43D+07 LinEq1: Iter= 7 NonCon= 21 RMS=2.02D+05 Max=2.58D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.30D+05 Max=1.24D+07 LinEq1: Iter= 9 NonCon= 21 RMS=3.45D+05 Max=3.86D+07 LinEq1: Iter= 10 NonCon= 21 RMS=1.12D+06 Max=1.27D+08 LinEq1: Iter= 11 NonCon= 21 RMS=4.88D+06 Max=6.20D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.40D+07 Max=1.27D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.28D+07 Max=2.64D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.41D+07 Max=3.55D+09 LinEq1: Iter= 15 NonCon= 21 RMS=5.52D+07 Max=7.91D+09 LinEq1: Iter= 16 NonCon= 21 RMS=1.78D+08 Max=2.24D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.64D+08 Max=3.95D+10 LinEq1: Iter= 18 NonCon= 21 RMS=7.67D+08 Max=6.43D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.08D+09 Max=9.07D+10 LinEq1: Iter= 20 NonCon= 21 RMS=2.98D+09 Max=4.52D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.36D+09 Max=6.72D+11 LinEq1: Iter= 22 NonCon= 21 RMS=4.95D+09 Max=3.68D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.29D+09 Max=5.98D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.03D+10 Max=1.24D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.65D+09 Max=8.83D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.02D+09 Max=2.29D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.05D+09 Max=1.39D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.01D+09 Max=1.13D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.21D+09 Max=2.22D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.08D+09 Max=1.41D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.31D+09 Max=1.98D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.49D+09 Max=9.71D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.64D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.15D+09 Max=8.88D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.41D+08 Max=7.28D+10 LinEq1: Iter= 36 NonCon= 18 RMS=8.93D+08 Max=9.43D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.55D+08 Max=5.67D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.15D+08 Max=2.86D+10 LinEq1: Iter= 39 NonCon= 18 RMS=3.20D+08 Max=2.91D+10 LinEq1: Iter= 40 NonCon= 18 RMS=3.32D+08 Max=2.93D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.37D+08 Max=2.34D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.69D+08 Max=1.22D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.13D+07 Max=5.40D+09 LinEq1: Iter= 44 NonCon= 18 RMS=4.94D+07 Max=5.29D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.44D+07 Max=3.34D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.45D+07 Max=2.46D+09 LinEq1: Iter= 47 NonCon= 18 RMS=1.99D+07 Max=1.79D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.68D+07 Max=1.95D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.03D+07 Max=8.52D+08 LinEq1: Iter= 50 NonCon= 16 RMS=7.36D+06 Max=3.86D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.24D+06 Max=3.83D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.17D+06 Max=2.32D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.70D+06 Max=3.70D+08 LinEq1: Iter= 54 NonCon= 12 RMS=1.87D+06 Max=1.08D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.15D+06 Max=6.64D+07 LinEq1: Iter= 56 NonCon= 12 RMS=7.59D+05 Max=5.17D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.44D+05 Max=2.10D+07 LinEq1: Iter= 58 NonCon= 11 RMS=2.71D+05 Max=1.13D+07 LinEq1: Iter= 59 NonCon= 11 RMS=1.29D+05 Max=7.67D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.03D+05 Max=6.22D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.44D+04 Max=3.45D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.51D+04 Max=2.84D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.20D+04 Max=3.33D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.80D+04 Max=2.48D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.85D+04 Max=1.65D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.90D+03 Max=3.20D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.44D+03 Max=2.17D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.79D+03 Max=4.10D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.05D+03 Max=1.99D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.06D+03 Max=1.01D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.56D+02 Max=6.52D+04 LinEq1: Iter= 72 NonCon= 9 RMS=5.07D+02 Max=5.48D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.57D+02 Max=1.82D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.41D+01 Max=5.21D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.23D+01 Max=1.65D+03 LinEq1: Iter= 76 NonCon= 9 RMS=8.03D+00 Max=7.02D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.30D+00 Max=2.12D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.50D+00 Max=1.08D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.19D-01 Max=3.52D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.41D-01 Max=1.56D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.17D-01 Max=1.02D+01 LinEq1: Iter= 82 NonCon= 9 RMS=4.66D-02 Max=2.91D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.45D-02 Max=1.42D+00 LinEq1: Iter= 84 NonCon= 9 RMS=6.98D-03 Max=6.18D-01 LinEq1: Iter= 85 NonCon= 6 RMS=2.93D-03 Max=2.48D-01 LinEq1: Iter= 86 NonCon= 6 RMS=7.73D-04 Max=5.45D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.64D-04 Max=2.48D-02 LinEq1: Iter= 88 NonCon= 6 RMS=1.03D-04 Max=6.06D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.88D-05 Max=1.72D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.40D-05 Max=7.96D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.12D-06 Max=3.14D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.65D-06 Max=7.92D-05 LinEq1: Iter= 93 NonCon= 6 RMS=7.03D-07 Max=3.24D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.86D-07 Max=1.12D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.26D-07 Max=5.53D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.09D-08 Max=2.68D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.70D-08 Max=9.49D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.67D-09 Max=5.97D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.35D-09 Max=2.29D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.09D-09 Max=5.16D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707296D+03 2 -0.859503D-01 0.410382D+03 3 -0.574834D-01 0.581623D-01 0.377520D+03 Isotropic polarizability for W= 0.000000 498.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853819D+03 2 -0.128005D+00 0.452879D+03 3 -0.759245D-01 0.514893D-01 0.419264D+03 Isotropic polarizability for W= 0.058042 575.32 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979617D+03 2 -0.171061D+00 0.483328D+03 3 -0.103929D+00 0.453314D-01 0.449285D+03 Isotropic polarizability for W= 0.072323 637.41 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152117D+04 2 -0.489567D+00 0.541461D+03 3 -0.333278D+00 0.271558D-01 0.506857D+03 Isotropic polarizability for W= 0.088645 856.50 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268761D+05 2 0.131283D+02 0.860944D+03 3 0.710576D+01 0.369622D-01 0.818595D+03 Isotropic polarizability for W= 0.123144 -8398.85 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196562D+03 2 0.278435D+01 0.252187D+04 3 0.997663D+00 0.769844D-01 0.191311D+04 Isotropic polarizability for W= 0.140195 1412.81 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645644D+03 2 0.252949D+01 -0.139047D+04 3 -0.345130D+00 -0.173093D+01 -0.514098D+03 Isotropic polarizability for W= 0.154452 -850.07 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707296D+03-0.859503D-01-0.574834D-01 2-0.859503D-01 0.410382D+03 0.581623D-01 3-0.574834D-01 0.581623D-01 0.377520D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853819D+03-0.128005D+00-0.759245D-01 2-0.128005D+00 0.452879D+03 0.514893D-01 3-0.759245D-01 0.514893D-01 0.419264D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979617D+03-0.171061D+00-0.103929D+00 2-0.171061D+00 0.483328D+03 0.453314D-01 3-0.103929D+00 0.453314D-01 0.449285D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152117D+04-0.489567D+00-0.333278D+00 2-0.489567D+00 0.541461D+03 0.271558D-01 3-0.333278D+00 0.271558D-01 0.506857D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268761D+05 0.131283D+02 0.710576D+01 2 0.131283D+02 0.860944D+03 0.369622D-01 3 0.710576D+01 0.369622D-01 0.818595D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196562D+03 0.278435D+01 0.997663D+00 2 0.278435D+01 0.252187D+04 0.769844D-01 3 0.997663D+00 0.769844D-01 0.191311D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645644D+03 0.252949D+01-0.345130D+00 2 0.252949D+01-0.139047D+04-0.173093D+01 3-0.345130D+00-0.173093D+01-0.514098D+03 Leave Link 1002 at Thu Nov 6 22:29:40 2008, MaxMem= 1009254400 cpu: 223593.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26558 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58411 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24110 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23942 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22276 -2.22238 -2.22105 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80082 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36735 -0.36615 Alpha occ. eigenvalues -- -0.36564 -0.36448 -0.36192 -0.36003 -0.36001 Alpha occ. eigenvalues -- -0.35598 -0.35495 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35121 -0.35111 -0.34353 -0.34333 -0.33876 Alpha occ. eigenvalues -- -0.33867 -0.33769 -0.33417 -0.33270 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32825 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32380 -0.32132 -0.31727 -0.31675 -0.31255 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29361 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21901 -0.19403 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08915 -0.08870 -0.07546 -0.07512 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00891 -0.00618 Alpha virt. eigenvalues -- 0.00089 0.00671 0.00688 0.01463 0.01525 Alpha virt. eigenvalues -- 0.01757 0.02000 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05274 0.05843 0.06221 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08365 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09938 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10943 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13650 0.13681 0.15778 0.16215 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21076 0.21250 0.21328 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23984 0.24627 0.25630 Alpha virt. eigenvalues -- 0.25765 0.26112 0.27198 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28702 0.30054 0.30097 0.30796 0.31649 Alpha virt. eigenvalues -- 0.32062 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37029 0.37685 0.38979 0.40923 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44333 0.45501 0.47381 Alpha virt. eigenvalues -- 0.53074 0.54771 0.55198 0.56761 0.56989 Alpha virt. eigenvalues -- 0.57153 0.57399 0.57996 0.58718 0.58771 Alpha virt. eigenvalues -- 0.59843 0.61034 0.62723 0.63452 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67371 0.67415 0.67471 0.67747 Alpha virt. eigenvalues -- 0.67892 0.68723 0.71430 0.72309 0.72706 Alpha virt. eigenvalues -- 0.73499 0.74237 0.74256 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76658 0.76728 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88187 0.89606 0.89610 0.90364 0.92014 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94375 0.94880 0.94952 Alpha virt. eigenvalues -- 1.00594 1.00658 1.03043 1.04125 1.04561 Alpha virt. eigenvalues -- 1.06307 1.06545 1.08500 1.08751 1.08945 Alpha virt. eigenvalues -- 1.09595 1.12234 1.12383 1.12985 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14220 1.19710 1.20954 1.21193 Alpha virt. eigenvalues -- 1.38338 1.45151 1.51882 1.59051 1.65639 Alpha virt. eigenvalues -- 1.67165 1.82813 1.83345 2.60535 2.81369 Alpha virt. eigenvalues -- 2.83580 3.42030 3.92905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658793 -0.008758 -0.001505 -0.001593 0.002801 0.089893 2 Ag -0.008758 18.957025 0.086097 0.085711 0.075601 -0.005519 3 Ag -0.001505 0.086097 18.628707 0.016824 0.051484 0.057929 4 Ag -0.001593 0.085711 0.016824 18.629485 0.051896 0.012738 5 Ag 0.002801 0.075601 0.051484 0.051896 18.628185 0.061021 6 Ag 0.089893 -0.005519 0.057929 0.012738 0.061021 18.632581 7 Ag 0.090131 -0.005430 0.012759 0.057684 0.060735 0.047989 8 Ag 0.089860 -0.005454 0.012784 0.058002 0.013101 0.017445 9 Ag 0.089813 -0.005620 0.057822 0.012729 0.013068 0.056969 10 Ag 0.002861 0.075994 0.051353 0.051593 0.018045 0.013088 11 N 0.055473 0.000022 0.000366 0.000375 -0.000587 -0.004412 12 C -0.002348 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002339 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002410 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012399 -0.000001 -0.000022 -0.000297 0.000051 0.001940 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012336 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002381 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090131 0.089860 0.089813 0.002861 0.055473 -0.002348 2 Ag -0.005430 -0.005454 -0.005620 0.075994 0.000022 0.000002 3 Ag 0.012759 0.012784 0.057822 0.051353 0.000366 -0.000060 4 Ag 0.057684 0.058002 0.012729 0.051593 0.000375 -0.000124 5 Ag 0.060735 0.013101 0.013068 0.018045 -0.000587 0.000049 6 Ag 0.047989 0.017445 0.056969 0.013088 -0.004412 -0.002534 7 Ag 18.631966 0.056712 0.017321 0.013106 -0.004476 0.002287 8 Ag 0.056712 18.632446 0.048050 0.060840 -0.004325 0.002214 9 Ag 0.017321 0.048050 18.632819 0.060747 -0.004515 -0.002546 10 Ag 0.013106 0.060840 0.060747 18.627759 -0.000588 0.000047 11 N -0.004476 -0.004325 -0.004515 -0.000588 6.325457 0.462008 12 C 0.002287 0.002214 -0.002546 0.000047 0.462008 5.281209 13 C -0.002555 -0.002539 0.002284 0.000048 0.462041 -0.197097 14 C 0.000663 0.000681 -0.000635 -0.000021 -0.043333 0.452397 15 H -0.003244 -0.003281 0.001951 0.000047 -0.026620 0.328397 16 C -0.000635 -0.000621 0.000659 -0.000022 -0.043328 -0.028787 17 H 0.001951 0.001925 -0.003226 0.000051 -0.026613 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018059 20 H 0.000152 0.000150 -0.000292 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002339 -0.002410 0.012399 -0.002406 0.012336 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000297 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001940 0.000670 -0.003257 0.000009 7 Ag -0.002555 0.000663 -0.003244 -0.000635 0.001951 0.000011 8 Ag -0.002539 0.000681 -0.003281 -0.000621 0.001925 0.000009 9 Ag 0.002284 -0.000635 0.001951 0.000659 -0.003226 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000051 0.000000 11 N 0.462041 -0.043333 -0.026620 -0.043328 -0.026613 -0.035029 12 C -0.197097 0.452397 0.328397 -0.028787 0.006386 -0.076327 13 C 5.281283 -0.028779 0.006384 0.452430 0.328401 -0.076346 14 C -0.028779 5.089203 -0.050685 -0.057355 -0.000958 0.527750 15 H 0.006384 -0.050685 0.482288 -0.000958 -0.000069 0.004415 16 C 0.452430 -0.057355 -0.000958 5.089144 -0.050677 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050677 0.482337 0.004416 18 C -0.076346 0.527750 0.004415 0.527752 0.004416 5.005402 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018146 20 H -0.018057 0.004624 0.000004 0.312882 0.001972 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002381 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000292 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018059 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312882 -0.024613 17 H 0.000004 0.001972 -0.000068 18 C -0.018146 -0.018141 0.324391 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473488 -0.001647 21 H -0.001647 -0.001647 0.476901 Mulliken atomic charges: 1 1 Ag -0.084385 2 Ag -0.249671 3 Ag 0.025831 4 Ag 0.025009 5 Ag 0.024497 6 Ag 0.022001 7 Ag 0.023180 8 Ag 0.022306 9 Ag 0.022452 10 Ag 0.025049 11 N -0.118687 12 C -0.212096 13 C -0.212238 14 C -0.178826 15 H 0.245400 16 C -0.178798 17 H 0.245359 18 C -0.166428 19 H 0.238581 20 H 0.238574 21 H 0.242890 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084385 2 Ag -0.249671 3 Ag 0.025831 4 Ag 0.025009 5 Ag 0.024497 6 Ag 0.022001 7 Ag 0.023180 8 Ag 0.022306 9 Ag 0.022452 10 Ag 0.025049 11 N -0.118687 12 C 0.033304 13 C 0.033121 14 C 0.059755 15 H 0.000000 16 C 0.059776 17 H 0.000000 18 C 0.076462 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.7349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6229 Y= -0.0017 Z= -0.0005 Tot= 9.6229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8973 YY= -226.3558 ZZ= -236.6869 XY= 0.0490 XZ= 0.0353 YZ= 0.0212 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0827 YY= -11.3758 ZZ= -21.7069 XY= 0.0490 XZ= 0.0353 YZ= 0.0212 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9334 YYY= -0.0204 ZZZ= 0.0647 XYY= 64.5350 XXY= -0.0240 XXZ= -0.0044 XZZ= 135.7860 YZZ= 0.0154 YYZ= 0.0087 XYZ= -0.1855 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.0810 YYYY= -2405.8426 ZZZZ= -2207.0695 XXXY= 0.9854 XXXZ= 0.8062 YYYX= -0.1611 YYYZ= 0.0292 ZZZX= -0.3306 ZZZY= -0.1420 XXYY= -2540.3007 XXZZ= -3001.1678 YYZZ= -782.6415 XXYZ= 1.3030 YYXZ= -0.0406 ZZXY= -0.1552 N-N= 3.261338900414D+03 E-N=-1.023217070236D+04 KE= 7.865515018751D+02 Exact polarizability: 707.296 -0.086 410.382 -0.057 0.058 377.520 Approx polarizability:1512.974 -0.1671091.770 -0.082 0.1401004.272 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 6 22:29:41 2008, MaxMem= 1009254400 cpu: 35.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 9 IXYZ=2 IStep= 1. Leave Link 106 at Thu Nov 6 22:29:42 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2101019469 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 6 22:29:42 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Thu Nov 6 22:29:50 2008, MaxMem= 1009254400 cpu: 281.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 6 22:29:50 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 6 22:29:51 2008, MaxMem= 1009254400 cpu: 10.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564674350 DIIS: error= 1.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564674350 IErMin= 1 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=1.22D-04 OVMax= 9.80D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 3.42D-06 CP: 1.00D+00 E= -1706.29564678459 Delta-E= -0.000000041086 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564678459 IErMin= 2 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D+00 0.898D+00 Coeff: 0.102D+00 0.898D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.95D-07 MaxDP=2.23D-05 DE=-4.11D-08 OVMax= 2.89D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.93D-07 CP: 1.00D+00 9.84D-01 E= -1706.29564678563 Delta-E= -0.000000001041 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564678563 IErMin= 3 ErrMin= 1.63D-06 ErrMax= 1.63D-06 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 2.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.466D+00 0.544D+00 Coeff: -0.102D-01 0.466D+00 0.544D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=1.12D-05 DE=-1.04D-09 OVMax= 2.50D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.25D-07 CP: 1.00D+00 1.02D+00 6.94D-01 E= -1706.29564678841 Delta-E= -0.000000002784 Rises=F Damp=F DIIS: error= 7.51D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564678841 IErMin= 4 ErrMin= 7.51D-07 ErrMax= 7.51D-07 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 1.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-02 0.251D+00 0.330D+00 0.428D+00 Coeff: -0.848D-02 0.251D+00 0.330D+00 0.428D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=3.84D-06 DE=-2.78D-09 OVMax= 9.23D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 8.60D-08 CP: 1.00D+00 1.02D+00 7.10D-01 7.28D-01 E= -1706.29564678796 Delta-E= 0.000000000449 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.29564678841 IErMin= 5 ErrMin= 2.92D-07 ErrMax= 2.92D-07 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-02 0.734D-01 0.123D+00 0.284D+00 0.523D+00 Coeff: -0.385D-02 0.734D-01 0.123D+00 0.284D+00 0.523D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.68D-08 MaxDP=1.19D-06 DE= 4.49D-10 OVMax= 5.22D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.00D-08 CP: 1.00D+00 1.02D+00 7.07D-01 7.83D-01 7.67D-01 E= -1706.29564678890 Delta-E= -0.000000000942 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564678890 IErMin= 6 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 4.19D-12 BMatP= 2.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-03-0.986D-02 0.697D-02 0.102D+00 0.361D+00 0.541D+00 Coeff: -0.471D-03-0.986D-02 0.697D-02 0.102D+00 0.361D+00 0.541D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=6.05D-07 DE=-9.42D-10 OVMax= 3.17D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 1.00D+00 1.02D+00 7.17D-01 8.12D-01 8.95D-01 CP: 9.04D-01 E= -1706.29564678396 Delta-E= 0.000000004940 Rises=F Damp=F DIIS: error= 2.49D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29564678890 IErMin= 7 ErrMin= 2.49D-08 ErrMax= 2.49D-08 EMaxC= 1.00D-01 BMatC= 3.05D-13 BMatP= 4.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-03-0.192D-01-0.177D-01 0.939D-02 0.919D-01 0.256D+00 Coeff-Com: 0.679D+00 Coeff: 0.446D-03-0.192D-01-0.177D-01 0.939D-02 0.919D-01 0.256D+00 Coeff: 0.679D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=2.83D-07 DE= 4.94D-09 OVMax= 2.11D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.99D-09 CP: 1.00D+00 1.02D+00 7.23D-01 8.38D-01 9.19D-01 CP: 1.02D+00 1.16D+00 E= -1706.29564678432 Delta-E= -0.000000000360 Rises=F Damp=F DIIS: error= 2.12D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1706.29564678890 IErMin= 8 ErrMin= 2.12D-08 ErrMax= 2.12D-08 EMaxC= 1.00D-01 BMatC= 6.46D-14 BMatP= 3.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-03-0.845D-02-0.950D-02-0.926D-02-0.626D-02 0.389D-01 Coeff-Com: 0.341D+00 0.654D+00 Coeff: 0.294D-03-0.845D-02-0.950D-02-0.926D-02-0.626D-02 0.389D-01 Coeff: 0.341D+00 0.654D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.15D-09 MaxDP=1.51D-07 DE=-3.60D-10 OVMax= 1.21D-06 SCF Done: E(RB+HF-LYP) = -1706.29564678 A.U. after 8 cycles Convg = 0.5152D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514365650D+02 PE=-1.023191439044D+04 EE= 4.477857205142D+03 Leave Link 502 at Thu Nov 6 22:30:14 2008, MaxMem= 1009254400 cpu: 935.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12030601D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44873513D-01 Leave Link 801 at Thu Nov 6 22:30:15 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.60D+00 Max=1.00D+03 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.08D+02 Max=1.41D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.71D+02 Max=2.57D+04 LinEq1: Iter= 3 NonCon= 21 RMS=5.81D+03 Max=8.94D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.20D+04 Max=3.13D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.66D+04 Max=5.38D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.16D+05 Max=1.27D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.81D+05 Max=2.30D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.23D+05 Max=1.19D+07 LinEq1: Iter= 9 NonCon= 21 RMS=1.90D+05 Max=1.98D+07 LinEq1: Iter= 10 NonCon= 21 RMS=6.74D+05 Max=8.63D+07 LinEq1: Iter= 11 NonCon= 21 RMS=2.30D+06 Max=2.89D+08 LinEq1: Iter= 12 NonCon= 21 RMS=6.35D+06 Max=6.64D+08 LinEq1: Iter= 13 NonCon= 21 RMS=2.10D+07 Max=1.60D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.79D+07 Max=3.58D+09 LinEq1: Iter= 15 NonCon= 21 RMS=1.01D+08 Max=1.42D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.24D+08 Max=2.58D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.90D+08 Max=5.53D+10 LinEq1: Iter= 18 NonCon= 21 RMS=9.10D+08 Max=8.73D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.42D+09 Max=1.58D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.39D+09 Max=5.93D+11 LinEq1: Iter= 21 NonCon= 21 RMS=8.10D+09 Max=7.74D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.27D+09 Max=3.86D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.93D+09 Max=6.89D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.15D+10 Max=1.29D+12 LinEq1: Iter= 25 NonCon= 21 RMS=8.10D+09 Max=9.40D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.20D+09 Max=2.80D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.24D+09 Max=1.50D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.06D+09 Max=1.38D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.51D+09 Max=2.94D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.38D+09 Max=1.63D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.51D+09 Max=1.61D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.46D+09 Max=1.08D+11 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.63D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.13D+09 Max=9.50D+10 LinEq1: Iter= 35 NonCon= 18 RMS=8.60D+08 Max=7.16D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.34D+08 Max=8.78D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.81D+08 Max=5.52D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.84D+08 Max=4.26D+10 LinEq1: Iter= 39 NonCon= 18 RMS=3.71D+08 Max=3.13D+10 LinEq1: Iter= 40 NonCon= 18 RMS=3.80D+08 Max=3.64D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.34D+08 Max=2.30D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.41D+08 Max=1.31D+10 LinEq1: Iter= 43 NonCon= 18 RMS=1.06D+08 Max=7.02D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.61D+07 Max=6.31D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.23D+07 Max=3.81D+09 LinEq1: Iter= 46 NonCon= 18 RMS=3.17D+07 Max=2.69D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.19D+07 Max=2.21D+09 LinEq1: Iter= 48 NonCon= 16 RMS=1.35D+07 Max=8.20D+08 LinEq1: Iter= 49 NonCon= 16 RMS=1.14D+07 Max=1.22D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.11D+06 Max=7.84D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.70D+06 Max=4.35D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.27D+06 Max=3.63D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.84D+06 Max=3.68D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.44D+06 Max=1.39D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.33D+06 Max=7.57D+07 LinEq1: Iter= 56 NonCon= 12 RMS=9.45D+05 Max=5.45D+07 LinEq1: Iter= 57 NonCon= 12 RMS=5.30D+05 Max=2.25D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.68D+05 Max=1.90D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.52D+05 Max=9.99D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.37D+05 Max=8.19D+06 LinEq1: Iter= 61 NonCon= 9 RMS=7.37D+04 Max=3.57D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.30D+04 Max=2.67D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.03D+04 Max=1.38D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.95D+04 Max=2.64D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.63D+04 Max=1.67D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.18D+04 Max=1.08D+06 LinEq1: Iter= 67 NonCon= 9 RMS=8.19D+03 Max=3.75D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.26D+03 Max=2.35D+05 LinEq1: Iter= 69 NonCon= 9 RMS=2.86D+03 Max=2.21D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.21D+03 Max=1.10D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.10D+02 Max=4.42D+04 LinEq1: Iter= 72 NonCon= 9 RMS=3.98D+02 Max=4.15D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.16D+02 Max=2.48D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.62D+01 Max=4.90D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.78D+01 Max=1.93D+03 LinEq1: Iter= 76 NonCon= 9 RMS=1.12D+01 Max=6.92D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.81D+00 Max=2.26D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.96D+00 Max=1.50D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.57D-01 Max=3.77D+01 LinEq1: Iter= 80 NonCon= 9 RMS=3.52D-01 Max=1.70D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.69D-01 Max=8.47D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.63D-02 Max=3.04D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.98D-02 Max=1.61D+00 LinEq1: Iter= 84 NonCon= 8 RMS=1.03D-02 Max=1.05D+00 LinEq1: Iter= 85 NonCon= 6 RMS=3.21D-03 Max=3.00D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.67D-04 Max=5.49D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.89D-04 Max=2.70D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.73D-05 Max=6.17D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.72D-05 Max=1.51D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.24D-05 Max=6.69D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.05D-06 Max=2.97D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.58D-06 Max=7.90D-05 LinEq1: Iter= 93 NonCon= 6 RMS=1.09D-06 Max=7.42D-05 LinEq1: Iter= 94 NonCon= 6 RMS=3.34D-07 Max=1.47D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.51D-07 Max=8.03D-06 LinEq1: Iter= 96 NonCon= 6 RMS=6.53D-08 Max=3.66D-06 LinEq1: Iter= 97 NonCon= 6 RMS=1.75D-08 Max=9.74D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.97D-09 Max=6.45D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.21D-09 Max=1.95D-07 LinEq1: Iter=100 NonCon= 0 RMS=9.98D-10 Max=5.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707327D+03 2 -0.705485D-01 0.410420D+03 3 -0.462273D-01 0.813776D-01 0.377545D+03 Isotropic polarizability for W= 0.000000 498.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853886D+03 2 -0.106423D+00 0.452924D+03 3 -0.597553D-01 0.812641D-01 0.419296D+03 Isotropic polarizability for W= 0.058042 575.37 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979686D+03 2 -0.143341D+00 0.483379D+03 3 -0.892520D-01 0.806258D-01 0.449323D+03 Isotropic polarizability for W= 0.072323 637.46 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152200D+04 2 -0.532005D+00 0.541528D+03 3 -0.352957D+00 0.764345D-01 0.506909D+03 Isotropic polarizability for W= 0.088645 856.81 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267262D+05 2 0.878787D+01 0.860930D+03 3 0.556600D+01 0.122223D+00 0.818848D+03 Isotropic polarizability for W= 0.123144 -8348.79 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.195829D+03 2 0.241456D+01 0.252412D+04 3 0.135211D+01 0.129146D+01 0.191482D+04 Isotropic polarizability for W= 0.140195 1414.37 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644232D+03 2 0.273192D+01 -0.138422D+04 3 0.352206D+00 -0.109361D+01 -0.511854D+03 Isotropic polarizability for W= 0.154452 -846.77 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707327D+03-0.705485D-01-0.462273D-01 2-0.705485D-01 0.410420D+03 0.813776D-01 3-0.462273D-01 0.813776D-01 0.377545D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853886D+03-0.106423D+00-0.597553D-01 2-0.106423D+00 0.452924D+03 0.812641D-01 3-0.597553D-01 0.812641D-01 0.419296D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979686D+03-0.143341D+00-0.892520D-01 2-0.143341D+00 0.483379D+03 0.806258D-01 3-0.892520D-01 0.806258D-01 0.449323D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152200D+04-0.532005D+00-0.352957D+00 2-0.532005D+00 0.541528D+03 0.764345D-01 3-0.352957D+00 0.764345D-01 0.506909D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267262D+05 0.878787D+01 0.556600D+01 2 0.878787D+01 0.860930D+03 0.122223D+00 3 0.556600D+01 0.122223D+00 0.818848D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.195829D+03 0.241456D+01 0.135211D+01 2 0.241456D+01 0.252412D+04 0.129146D+01 3 0.135211D+01 0.129146D+01 0.191482D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644232D+03 0.273192D+01 0.352206D+00 2 0.273192D+01-0.138422D+04-0.109361D+01 3 0.352206D+00-0.109361D+01-0.511854D+03 Leave Link 1002 at Thu Nov 6 23:46:22 2008, MaxMem= 1009254400 cpu: 224683.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37982 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60219 -3.60204 -3.60204 -3.60188 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58409 Alpha occ. eigenvalues -- -3.57531 -2.24283 -2.24225 -2.24224 -2.24223 Alpha occ. eigenvalues -- -2.24214 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24027 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23895 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23853 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22274 -2.22236 -2.22103 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84017 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50575 -0.46911 Alpha occ. eigenvalues -- -0.44383 -0.43230 -0.40197 -0.36733 -0.36611 Alpha occ. eigenvalues -- -0.36561 -0.36447 -0.36191 -0.36003 -0.35998 Alpha occ. eigenvalues -- -0.35595 -0.35493 -0.35489 -0.35439 -0.35392 Alpha occ. eigenvalues -- -0.35119 -0.35110 -0.34351 -0.34333 -0.33874 Alpha occ. eigenvalues -- -0.33867 -0.33767 -0.33416 -0.33268 -0.33267 Alpha occ. eigenvalues -- -0.33243 -0.32917 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31253 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30721 -0.30480 -0.30219 -0.30210 -0.30117 Alpha occ. eigenvalues -- -0.30044 -0.29909 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27572 -0.21900 -0.19405 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07514 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00669 0.00688 0.01462 0.01524 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09590 0.09779 0.09937 0.10016 0.10045 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11793 0.12094 0.12163 0.12187 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21074 0.21248 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24622 0.25630 Alpha virt. eigenvalues -- 0.25762 0.26110 0.27193 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28700 0.30052 0.30098 0.30795 0.31644 Alpha virt. eigenvalues -- 0.32061 0.32974 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37684 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45499 0.47382 Alpha virt. eigenvalues -- 0.53071 0.54772 0.55199 0.56760 0.56988 Alpha virt. eigenvalues -- 0.57158 0.57401 0.57994 0.58716 0.58769 Alpha virt. eigenvalues -- 0.59865 0.61029 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67063 0.67366 0.67414 0.67470 0.67742 Alpha virt. eigenvalues -- 0.67888 0.68721 0.71431 0.72306 0.72706 Alpha virt. eigenvalues -- 0.73491 0.74234 0.74249 0.74976 0.76639 Alpha virt. eigenvalues -- 0.76654 0.76732 0.79799 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88179 0.89604 0.89610 0.90357 0.92015 Alpha virt. eigenvalues -- 0.92933 0.94184 0.94373 0.94879 0.94950 Alpha virt. eigenvalues -- 1.00587 1.00662 1.03043 1.04122 1.04561 Alpha virt. eigenvalues -- 1.06304 1.06546 1.08514 1.08744 1.08948 Alpha virt. eigenvalues -- 1.09589 1.12233 1.12373 1.12996 1.13199 Alpha virt. eigenvalues -- 1.13332 1.14215 1.19710 1.20963 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51883 1.59055 1.65498 Alpha virt. eigenvalues -- 1.67166 1.82779 1.83394 2.60547 2.81313 Alpha virt. eigenvalues -- 2.83672 3.42050 3.92801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658807 -0.008755 -0.001478 -0.001595 0.002787 0.089872 2 Ag -0.008755 18.957073 0.086082 0.085708 0.075605 -0.005519 3 Ag -0.001478 0.086082 18.628657 0.016842 0.051517 0.057846 4 Ag -0.001595 0.085708 0.016842 18.629562 0.051905 0.012725 5 Ag 0.002787 0.075605 0.051517 0.051905 18.628298 0.060993 6 Ag 0.089872 -0.005519 0.057846 0.012725 0.060993 18.632466 7 Ag 0.090160 -0.005402 0.012757 0.057732 0.060791 0.047952 8 Ag 0.089836 -0.005425 0.012731 0.057929 0.013071 0.017409 9 Ag 0.089924 -0.005667 0.057879 0.012701 0.013068 0.056921 10 Ag 0.002796 0.075947 0.051264 0.051611 0.018039 0.013092 11 N 0.055465 0.000022 0.000364 0.000377 -0.000586 -0.004412 12 C -0.002356 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002414 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012407 -0.000001 -0.000021 -0.000298 0.000050 0.001941 16 C -0.002405 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012331 -0.000001 -0.000295 -0.000022 0.000048 -0.003258 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002387 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090160 0.089836 0.089924 0.002796 0.055465 -0.002356 2 Ag -0.005402 -0.005425 -0.005667 0.075947 0.000022 0.000002 3 Ag 0.012757 0.012731 0.057879 0.051264 0.000364 -0.000060 4 Ag 0.057732 0.057929 0.012701 0.051611 0.000377 -0.000124 5 Ag 0.060791 0.013071 0.013068 0.018039 -0.000586 0.000049 6 Ag 0.047952 0.017409 0.056921 0.013092 -0.004412 -0.002534 7 Ag 18.632048 0.056603 0.017394 0.013109 -0.004462 0.002288 8 Ag 0.056603 18.632153 0.048334 0.060833 -0.004321 0.002215 9 Ag 0.017394 0.048334 18.632770 0.060939 -0.004529 -0.002544 10 Ag 0.013109 0.060833 0.060939 18.627647 -0.000587 0.000047 11 N -0.004462 -0.004321 -0.004529 -0.000587 6.325451 0.462011 12 C 0.002288 0.002215 -0.002544 0.000047 0.462011 5.281207 13 C -0.002558 -0.002540 0.002286 0.000048 0.462044 -0.197098 14 C 0.000665 0.000681 -0.000636 -0.000021 -0.043333 0.452395 15 H -0.003248 -0.003282 0.001950 0.000047 -0.026620 0.328396 16 C -0.000634 -0.000621 0.000655 -0.000022 -0.043327 -0.028788 17 H 0.001950 0.001924 -0.003217 0.000052 -0.026614 0.006387 18 C 0.000011 0.000009 0.000010 0.000000 -0.035030 -0.076328 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000808 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002414 0.012407 -0.002405 0.012331 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000050 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001941 0.000671 -0.003258 0.000010 7 Ag -0.002558 0.000665 -0.003248 -0.000634 0.001950 0.000011 8 Ag -0.002540 0.000681 -0.003282 -0.000621 0.001924 0.000009 9 Ag 0.002286 -0.000636 0.001950 0.000655 -0.003217 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462044 -0.043333 -0.026620 -0.043327 -0.026614 -0.035030 12 C -0.197098 0.452395 0.328396 -0.028788 0.006387 -0.076328 13 C 5.281290 -0.028780 0.006385 0.452427 0.328400 -0.076347 14 C -0.028780 5.089212 -0.050687 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050687 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452427 -0.057355 -0.000958 5.089152 -0.050680 0.527753 17 H 0.328400 -0.000958 -0.000069 -0.050680 0.482343 0.004416 18 C -0.076347 0.527751 0.004414 0.527753 0.004416 5.005404 19 H 0.000807 0.312891 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312880 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324390 19 20 21 1 Ag 0.002387 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000808 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312891 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312880 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324390 19 H 0.473478 -0.000076 -0.001647 20 H -0.000076 0.473491 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084430 2 Ag -0.249670 3 Ag 0.025989 4 Ag 0.024958 5 Ag 0.024361 6 Ag 0.022377 7 Ag 0.023001 8 Ag 0.022617 9 Ag 0.021912 10 Ag 0.025158 11 N -0.118684 12 C -0.212089 13 C -0.212240 14 C -0.178829 15 H 0.245401 16 C -0.178800 17 H 0.245355 18 C -0.166428 19 H 0.238580 20 H 0.238572 21 H 0.242888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084430 2 Ag -0.249670 3 Ag 0.025989 4 Ag 0.024958 5 Ag 0.024361 6 Ag 0.022377 7 Ag 0.023001 8 Ag 0.022617 9 Ag 0.021912 10 Ag 0.025158 11 N -0.118684 12 C 0.033312 13 C 0.033115 14 C 0.059750 15 H 0.000000 16 C 0.059772 17 H 0.000000 18 C 0.076460 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12543.1166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6223 Y= -0.0019 Z= -0.0015 Tot= 9.6223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9020 YY= -226.3540 ZZ= -236.6848 XY= 0.0543 XZ= 0.0397 YZ= 0.0255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0782 YY= -11.3737 ZZ= -21.7045 XY= 0.0543 XZ= 0.0397 YZ= 0.0255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9027 YYY= 0.1015 ZZZ= 0.0519 XYY= 64.5365 XXY= 0.0247 XXZ= -0.0059 XZZ= 135.7783 YZZ= 0.0495 YYZ= 0.0104 XYZ= -0.1879 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.3130 YYYY= -2406.5061 ZZZZ= -2207.0561 XXXY= 0.9546 XXXZ= 0.8386 YYYX= -0.1916 YYYZ= -0.1039 ZZZX= -0.3173 ZZZY= -0.2873 XXYY= -2540.4025 XXZZ= -3001.1905 YYZZ= -782.7379 XXYZ= 1.2610 YYXZ= -0.0177 ZZXY= -0.1680 N-N= 3.261210101947D+03 E-N=-1.023191438943D+04 KE= 7.865514365650D+02 Exact polarizability: 707.327 -0.071 410.420 -0.046 0.081 377.545 Approx polarizability:1513.076 -0.0781091.943 -0.026 0.2241004.337 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 6 23:46:23 2008, MaxMem= 1009254400 cpu: 36.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 9 IXYZ=2 IStep= 2. Leave Link 106 at Thu Nov 6 23:46:24 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.3388009178 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 6 23:46:24 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Thu Nov 6 23:46:32 2008, MaxMem= 1009254400 cpu: 292.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 6 23:46:32 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 6 23:46:33 2008, MaxMem= 1009254400 cpu: 11.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564659849 DIIS: error= 1.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564659849 IErMin= 1 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=1.43D-04 OVMax= 1.01D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.41D-06 CP: 1.00D+00 E= -1706.29564663637 Delta-E= -0.000000037876 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564663637 IErMin= 2 ErrMin= 2.02D-06 ErrMax= 2.02D-06 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D+00 0.897D+00 Coeff: 0.103D+00 0.897D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.03D-07 MaxDP=2.48D-05 DE=-3.79D-08 OVMax= 3.07D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 8.01D-07 CP: 1.00D+00 9.82D-01 E= -1706.29564663743 Delta-E= -0.000000001059 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564663743 IErMin= 3 ErrMin= 1.80D-06 ErrMax= 1.80D-06 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.463D+00 0.547D+00 Coeff: -0.102D-01 0.463D+00 0.547D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.59D-07 MaxDP=1.16D-05 DE=-1.06D-09 OVMax= 2.87D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 1.00D+00 1.02D+00 6.88D-01 E= -1706.29564663888 Delta-E= -0.000000001451 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564663888 IErMin= 4 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.865D-02 0.262D+00 0.344D+00 0.402D+00 Coeff: -0.865D-02 0.262D+00 0.344D+00 0.402D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=4.06D-06 DE=-1.45D-09 OVMax= 9.79D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 8.92D-08 CP: 1.00D+00 1.02D+00 7.11D-01 7.12D-01 E= -1706.29564663951 Delta-E= -0.000000000628 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564663951 IErMin= 5 ErrMin= 3.44D-07 ErrMax= 3.44D-07 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-02 0.761D-01 0.128D+00 0.265D+00 0.535D+00 Coeff: -0.398D-02 0.761D-01 0.128D+00 0.265D+00 0.535D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.91D-08 MaxDP=1.32D-06 DE=-6.28D-10 OVMax= 5.93D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.17D-08 CP: 1.00D+00 1.02D+00 7.05D-01 7.69D-01 7.63D-01 E= -1706.29564663861 Delta-E= 0.000000000893 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564663951 IErMin= 6 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 4.16D-12 BMatP= 2.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-03-0.102D-01 0.711D-02 0.883D-01 0.360D+00 0.555D+00 Coeff: -0.460D-03-0.102D-01 0.711D-02 0.883D-01 0.360D+00 0.555D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=6.77D-07 DE= 8.93D-10 OVMax= 3.15D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.02D+00 7.17D-01 7.97D-01 8.94D-01 CP: 9.23D-01 E= -1706.29564664382 Delta-E= -0.000000005207 Rises=F Damp=F DIIS: error= 3.37D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564664382 IErMin= 7 ErrMin= 3.37D-08 ErrMax= 3.37D-08 EMaxC= 1.00D-01 BMatC= 2.87D-13 BMatP= 4.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-03-0.192D-01-0.176D-01 0.515D-02 0.860D-01 0.249D+00 Coeff-Com: 0.696D+00 Coeff: 0.443D-03-0.192D-01-0.176D-01 0.515D-02 0.860D-01 0.249D+00 Coeff: 0.696D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=2.85D-07 DE=-5.21D-09 OVMax= 2.29D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.17D-09 CP: 1.00D+00 1.02D+00 7.22D-01 8.24D-01 9.15D-01 CP: 1.05D+00 1.17D+00 E= -1706.29564664355 Delta-E= 0.000000000272 Rises=F Damp=F DIIS: error= 2.68D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564664382 IErMin= 8 ErrMin= 2.68D-08 ErrMax= 2.68D-08 EMaxC= 1.00D-01 BMatC= 8.70D-14 BMatP= 2.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-03-0.952D-02-0.106D-01-0.975D-02 0.141D-03 0.446D-01 Coeff-Com: 0.388D+00 0.597D+00 Coeff: 0.326D-03-0.952D-02-0.106D-01-0.975D-02 0.141D-03 0.446D-01 Coeff: 0.388D+00 0.597D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.02D-09 MaxDP=1.42D-07 DE= 2.72D-10 OVMax= 1.11D-06 SCF Done: E(RB+HF-LYP) = -1706.29564664 A.U. after 8 cycles Convg = 0.5020D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865515013819D+02 PE=-1.023217049373D+04 EE= 4.477984544785D+03 Leave Link 502 at Thu Nov 6 23:46:58 2008, MaxMem= 1009254400 cpu: 968.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12033151D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882227D-01 Leave Link 801 at Thu Nov 6 23:46:58 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.98D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.19D+02 Max=1.50D+04 LinEq1: Iter= 2 NonCon= 21 RMS=3.16D+02 Max=5.01D+04 LinEq1: Iter= 3 NonCon= 21 RMS=9.17D+03 Max=9.78D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.59D+04 Max=3.80D+06 LinEq1: Iter= 5 NonCon= 21 RMS=5.25D+04 Max=5.11D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.31D+05 Max=1.43D+07 LinEq1: Iter= 7 NonCon= 21 RMS=2.03D+05 Max=2.59D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.31D+05 Max=1.24D+07 LinEq1: Iter= 9 NonCon= 21 RMS=3.47D+05 Max=3.90D+07 LinEq1: Iter= 10 NonCon= 21 RMS=1.12D+06 Max=1.26D+08 LinEq1: Iter= 11 NonCon= 21 RMS=4.90D+06 Max=6.18D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.41D+07 Max=1.28D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.30D+07 Max=2.65D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.78D+07 Max=3.44D+09 LinEq1: Iter= 15 NonCon= 21 RMS=1.17D+08 Max=1.88D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.25D+08 Max=2.67D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.67D+08 Max=4.09D+10 LinEq1: Iter= 18 NonCon= 21 RMS=7.50D+08 Max=8.89D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.08D+09 Max=9.57D+10 LinEq1: Iter= 20 NonCon= 21 RMS=3.11D+09 Max=4.74D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.38D+09 Max=6.77D+11 LinEq1: Iter= 22 NonCon= 21 RMS=4.97D+09 Max=3.67D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.37D+09 Max=6.02D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.05D+10 Max=1.22D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.67D+09 Max=8.86D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.04D+09 Max=2.33D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.09D+09 Max=1.40D+11 LinEq1: Iter= 28 NonCon= 20 RMS=2.00D+09 Max=2.06D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.58D+09 Max=3.30D+11 LinEq1: Iter= 30 NonCon= 18 RMS=2.12D+09 Max=1.37D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.23D+09 Max=1.80D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.50D+09 Max=1.10D+11 LinEq1: Iter= 33 NonCon= 18 RMS=1.14D+09 Max=7.37D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.15D+09 Max=9.16D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.35D+08 Max=6.38D+10 LinEq1: Iter= 36 NonCon= 18 RMS=8.93D+08 Max=9.32D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.60D+08 Max=5.67D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.83D+08 Max=1.78D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.17D+08 Max=2.09D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.09D+08 Max=2.31D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.81D+08 Max=1.65D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.27D+08 Max=1.21D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.07D+07 Max=5.31D+09 LinEq1: Iter= 44 NonCon= 18 RMS=4.93D+07 Max=4.64D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.54D+07 Max=3.03D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.79D+07 Max=2.07D+09 LinEq1: Iter= 47 NonCon= 18 RMS=1.95D+07 Max=2.10D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.69D+07 Max=1.92D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.17D+07 Max=8.85D+08 LinEq1: Iter= 50 NonCon= 15 RMS=7.28D+06 Max=3.89D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.04D+06 Max=3.25D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.07D+06 Max=2.09D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.75D+06 Max=3.00D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.15D+06 Max=1.35D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.20D+06 Max=7.15D+07 LinEq1: Iter= 56 NonCon= 12 RMS=7.68D+05 Max=4.73D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.57D+05 Max=2.11D+07 LinEq1: Iter= 58 NonCon= 10 RMS=2.79D+05 Max=1.43D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.30D+05 Max=8.58D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.12D+05 Max=6.70D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.27D+04 Max=2.97D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.37D+04 Max=3.45D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.70D+04 Max=1.96D+06 LinEq1: Iter= 64 NonCon= 9 RMS=3.45D+04 Max=3.00D+06 LinEq1: Iter= 65 NonCon= 9 RMS=2.00D+04 Max=1.15D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.64D+03 Max=3.64D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.17D+03 Max=2.06D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.94D+03 Max=4.35D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.12D+03 Max=1.92D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.06D+03 Max=1.01D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.65D+02 Max=6.95D+04 LinEq1: Iter= 72 NonCon= 9 RMS=5.12D+02 Max=5.52D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.57D+02 Max=1.78D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.35D+01 Max=5.09D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.19D+01 Max=1.56D+03 LinEq1: Iter= 76 NonCon= 9 RMS=8.03D+00 Max=7.03D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.16D+00 Max=2.15D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.19D+00 Max=8.26D+01 LinEq1: Iter= 79 NonCon= 9 RMS=6.02D-01 Max=2.82D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.26D-01 Max=1.34D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.12D-01 Max=8.36D+00 LinEq1: Iter= 82 NonCon= 9 RMS=3.82D-02 Max=2.46D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.39D-02 Max=1.23D+00 LinEq1: Iter= 84 NonCon= 9 RMS=6.93D-03 Max=6.50D-01 LinEq1: Iter= 85 NonCon= 6 RMS=2.70D-03 Max=2.23D-01 LinEq1: Iter= 86 NonCon= 6 RMS=7.51D-04 Max=5.73D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.61D-04 Max=2.47D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.34D-05 Max=4.69D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.66D-05 Max=1.49D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.30D-05 Max=7.36D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.05D-06 Max=3.08D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.53D-06 Max=7.29D-05 LinEq1: Iter= 93 NonCon= 6 RMS=8.50D-07 Max=5.17D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.77D-07 Max=1.13D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.20D-07 Max=5.46D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.31D-08 Max=3.10D-06 LinEq1: Iter= 97 NonCon= 5 RMS=2.00D-08 Max=1.40D-06 LinEq1: Iter= 98 NonCon= 3 RMS=9.61D-09 Max=7.47D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.89D-09 Max=2.51D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.12D-09 Max=5.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707295D+03 2 -0.835905D-01 0.410389D+03 3 -0.595359D-01 0.583221D-01 0.377513D+03 Isotropic polarizability for W= 0.000000 498.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853819D+03 2 -0.124635D+00 0.452886D+03 3 -0.785652D-01 0.516879D-01 0.419257D+03 Isotropic polarizability for W= 0.058042 575.32 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979616D+03 2 -0.163862D+00 0.483335D+03 3 -0.110374D+00 0.455630D-01 0.449278D+03 Isotropic polarizability for W= 0.072323 637.41 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152117D+04 2 -0.496597D+00 0.541468D+03 3 -0.318736D+00 0.273327D-01 0.506849D+03 Isotropic polarizability for W= 0.088645 856.50 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268557D+05 2 0.120616D+02 0.860793D+03 3 0.823412D+01 0.380515D-01 0.818699D+03 Isotropic polarizability for W= 0.123144 -8392.08 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196566D+03 2 0.238435D+01 0.252129D+04 3 0.125029D+01 0.116582D+00 0.191321D+04 Isotropic polarizability for W= 0.140195 1412.64 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645667D+03 2 0.217847D+01 -0.138839D+04 3 -0.443086D-01 -0.163313D+01 -0.514869D+03 Isotropic polarizability for W= 0.154452 -849.64 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707295D+03-0.835905D-01-0.595359D-01 2-0.835905D-01 0.410389D+03 0.583221D-01 3-0.595359D-01 0.583221D-01 0.377513D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853819D+03-0.124635D+00-0.785652D-01 2-0.124635D+00 0.452886D+03 0.516879D-01 3-0.785652D-01 0.516879D-01 0.419257D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979616D+03-0.163862D+00-0.110374D+00 2-0.163862D+00 0.483335D+03 0.455630D-01 3-0.110374D+00 0.455630D-01 0.449278D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152117D+04-0.496597D+00-0.318736D+00 2-0.496597D+00 0.541468D+03 0.273327D-01 3-0.318736D+00 0.273327D-01 0.506849D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268557D+05 0.120616D+02 0.823412D+01 2 0.120616D+02 0.860793D+03 0.380515D-01 3 0.823412D+01 0.380515D-01 0.818699D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196566D+03 0.238435D+01 0.125029D+01 2 0.238435D+01 0.252129D+04 0.116582D+00 3 0.125029D+01 0.116582D+00 0.191321D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645667D+03 0.217847D+01-0.443086D-01 2 0.217847D+01-0.138839D+04-0.163313D+01 3-0.443086D-01-0.163313D+01-0.514869D+03 Leave Link 1002 at Fri Nov 7 01:11:38 2008, MaxMem= 1009254400 cpu: 242495.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26558 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58411 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24226 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24110 -2.24071 Alpha occ. eigenvalues -- -2.24032 -2.24028 -2.23995 -2.23967 -2.23942 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23862 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22276 -2.22238 -2.22105 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80082 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36735 -0.36615 Alpha occ. eigenvalues -- -0.36564 -0.36448 -0.36192 -0.36004 -0.35999 Alpha occ. eigenvalues -- -0.35598 -0.35494 -0.35490 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35112 -0.34352 -0.34334 -0.33875 Alpha occ. eigenvalues -- -0.33868 -0.33769 -0.33417 -0.33268 -0.33267 Alpha occ. eigenvalues -- -0.33243 -0.32918 -0.32824 -0.32747 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31255 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29642 -0.29470 Alpha occ. eigenvalues -- -0.29361 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21901 -0.19405 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07512 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00671 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.02000 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06418 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08365 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09938 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13650 0.13682 0.15778 0.16215 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21076 0.21250 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24624 0.25633 Alpha virt. eigenvalues -- 0.25763 0.26111 0.27195 0.27488 0.28512 Alpha virt. eigenvalues -- 0.28702 0.30054 0.30097 0.30797 0.31649 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37029 0.37685 0.38979 0.40923 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44333 0.45501 0.47381 Alpha virt. eigenvalues -- 0.53074 0.54771 0.55199 0.56760 0.56990 Alpha virt. eigenvalues -- 0.57153 0.57400 0.57995 0.58718 0.58771 Alpha virt. eigenvalues -- 0.59843 0.61034 0.62723 0.63451 0.66779 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67747 Alpha virt. eigenvalues -- 0.67895 0.68722 0.71431 0.72309 0.72707 Alpha virt. eigenvalues -- 0.73497 0.74239 0.74254 0.74976 0.76641 Alpha virt. eigenvalues -- 0.76653 0.76732 0.79799 0.82917 0.86143 Alpha virt. eigenvalues -- 0.88184 0.89605 0.89611 0.90364 0.92017 Alpha virt. eigenvalues -- 0.92933 0.94184 0.94375 0.94880 0.94952 Alpha virt. eigenvalues -- 1.00589 1.00663 1.03043 1.04123 1.04562 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08500 1.08749 1.08946 Alpha virt. eigenvalues -- 1.09595 1.12234 1.12378 1.13000 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14214 1.19710 1.20954 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45151 1.51882 1.59051 1.65639 Alpha virt. eigenvalues -- 1.67165 1.82771 1.83386 2.60534 2.81296 Alpha virt. eigenvalues -- 2.83655 3.42030 3.92905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658796 -0.008758 -0.001457 -0.001589 0.002788 0.089891 2 Ag -0.008758 18.957022 0.086105 0.085713 0.075618 -0.005532 3 Ag -0.001457 0.086105 18.628733 0.016836 0.051494 0.057893 4 Ag -0.001589 0.085713 0.016836 18.629473 0.051900 0.012745 5 Ag 0.002788 0.075618 0.051494 0.051900 18.628214 0.061037 6 Ag 0.089891 -0.005532 0.057893 0.012745 0.061037 18.632668 7 Ag 0.090124 -0.005422 0.012757 0.057679 0.060735 0.048020 8 Ag 0.089858 -0.005440 0.012755 0.057978 0.013090 0.017444 9 Ag 0.089833 -0.005630 0.057757 0.012713 0.013079 0.056811 10 Ag 0.002817 0.075970 0.051352 0.051585 0.018033 0.013115 11 N 0.055474 0.000022 0.000364 0.000376 -0.000586 -0.004412 12 C -0.002351 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000050 0.001941 16 C -0.002404 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002381 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090124 0.089858 0.089833 0.002817 0.055474 -0.002351 2 Ag -0.005422 -0.005440 -0.005630 0.075970 0.000022 0.000002 3 Ag 0.012757 0.012755 0.057757 0.051352 0.000364 -0.000060 4 Ag 0.057679 0.057978 0.012713 0.051585 0.000376 -0.000124 5 Ag 0.060735 0.013090 0.013079 0.018033 -0.000586 0.000049 6 Ag 0.048020 0.017444 0.056811 0.013115 -0.004412 -0.002534 7 Ag 18.631952 0.056669 0.017323 0.013109 -0.004465 0.002287 8 Ag 0.056669 18.632361 0.048216 0.060882 -0.004322 0.002215 9 Ag 0.017323 0.048216 18.632842 0.060816 -0.004528 -0.002546 10 Ag 0.013109 0.060882 0.060816 18.627719 -0.000587 0.000047 11 N -0.004465 -0.004322 -0.004528 -0.000587 6.325457 0.462007 12 C 0.002287 0.002215 -0.002546 0.000047 0.462007 5.281208 13 C -0.002557 -0.002540 0.002288 0.000048 0.462041 -0.197097 14 C 0.000665 0.000681 -0.000636 -0.000021 -0.043333 0.452396 15 H -0.003248 -0.003283 0.001953 0.000047 -0.026620 0.328397 16 C -0.000634 -0.000621 0.000657 -0.000022 -0.043328 -0.028788 17 H 0.001950 0.001924 -0.003221 0.000052 -0.026613 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002404 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000050 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001941 0.000671 -0.003257 0.000010 7 Ag -0.002557 0.000665 -0.003248 -0.000634 0.001950 0.000011 8 Ag -0.002540 0.000681 -0.003283 -0.000621 0.001924 0.000009 9 Ag 0.002288 -0.000636 0.001953 0.000657 -0.003221 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462041 -0.043333 -0.026620 -0.043328 -0.026613 -0.035029 12 C -0.197097 0.452396 0.328397 -0.028788 0.006386 -0.076327 13 C 5.281284 -0.028779 0.006384 0.452431 0.328401 -0.076345 14 C -0.028779 5.089206 -0.050686 -0.057355 -0.000958 0.527750 15 H 0.006384 -0.050686 0.482290 -0.000958 -0.000069 0.004414 16 C 0.452431 -0.057355 -0.000958 5.089142 -0.050677 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050677 0.482336 0.004416 18 C -0.076345 0.527750 0.004414 0.527752 0.004416 5.005402 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312882 0.001972 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002381 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312882 -0.024613 17 H 0.000004 0.001972 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473476 -0.000076 -0.001647 20 H -0.000076 0.473488 -0.001647 21 H -0.001647 -0.001647 0.476901 Mulliken atomic charges: 1 1 Ag -0.084392 2 Ag -0.249671 3 Ag 0.025862 4 Ag 0.025045 5 Ag 0.024448 6 Ag 0.022042 7 Ag 0.023201 8 Ag 0.022279 9 Ag 0.022417 10 Ag 0.025038 11 N -0.118687 12 C -0.212092 13 C -0.212240 14 C -0.178827 15 H 0.245398 16 C -0.178797 17 H 0.245361 18 C -0.166427 19 H 0.238581 20 H 0.238574 21 H 0.242890 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084392 2 Ag -0.249671 3 Ag 0.025862 4 Ag 0.025045 5 Ag 0.024448 6 Ag 0.022042 7 Ag 0.023201 8 Ag 0.022279 9 Ag 0.022417 10 Ag 0.025038 11 N -0.118687 12 C 0.033306 13 C 0.033120 14 C 0.059754 15 H 0.000000 16 C 0.059777 17 H 0.000000 18 C 0.076462 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.7358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6229 Y= -0.0012 Z= -0.0009 Tot= 9.6229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8974 YY= -226.3558 ZZ= -236.6868 XY= 0.0495 XZ= 0.0348 YZ= 0.0212 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0826 YY= -11.3758 ZZ= -21.7068 XY= 0.0495 XZ= 0.0348 YZ= 0.0212 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9331 YYY= 0.0470 ZZZ= -0.0025 XYY= 64.5392 XXY= 0.0001 XXZ= -0.0291 XZZ= 135.7820 YZZ= 0.0317 YYZ= -0.0075 XYZ= -0.1854 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.0862 YYYY= -2406.1801 ZZZZ= -2206.7331 XXXY= 0.9593 XXXZ= 0.8352 YYYX= -0.1822 YYYZ= 0.0355 ZZZX= -0.3096 ZZZY= -0.1480 XXYY= -2540.3371 XXZZ= -3001.1320 YYZZ= -782.6418 XXYZ= 1.3027 YYXZ= -0.0228 ZZXY= -0.1733 N-N= 3.261338800918D+03 E-N=-1.023217049266D+04 KE= 7.865515013819D+02 Exact polarizability: 707.295 -0.084 410.389 -0.060 0.058 377.513 Approx polarizability:1512.971 -0.1511091.823 -0.098 0.1401004.221 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 7 01:11:40 2008, MaxMem= 1009254400 cpu: 41.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 9 IXYZ=3 IStep= 1. Leave Link 106 at Fri Nov 7 01:11:41 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2102013080 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 7 01:11:41 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Fri Nov 7 01:11:48 2008, MaxMem= 1009254400 cpu: 226.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 7 01:11:48 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Nov 7 01:11:49 2008, MaxMem= 1009254400 cpu: 11.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564672513 DIIS: error= 1.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564672513 IErMin= 1 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=1.43D-04 OVMax= 1.01D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.40D-06 CP: 1.00D+00 E= -1706.29564676664 Delta-E= -0.000000041510 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564676664 IErMin= 2 ErrMin= 2.01D-06 ErrMax= 2.01D-06 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D+00 0.897D+00 Coeff: 0.103D+00 0.897D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.04D-07 MaxDP=2.48D-05 DE=-4.15D-08 OVMax= 3.08D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 8.01D-07 CP: 1.00D+00 9.82D-01 E= -1706.29564676769 Delta-E= -0.000000001053 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564676769 IErMin= 3 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 2.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.463D+00 0.547D+00 Coeff: -0.103D-01 0.463D+00 0.547D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.60D-07 MaxDP=1.17D-05 DE=-1.05D-09 OVMax= 2.88D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 1.00D+00 1.02D+00 6.86D-01 E= -1706.29564677063 Delta-E= -0.000000002940 Rises=F Damp=F DIIS: error= 9.92D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564677063 IErMin= 4 ErrMin= 9.92D-07 ErrMax= 9.92D-07 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.863D-02 0.262D+00 0.343D+00 0.404D+00 Coeff: -0.863D-02 0.262D+00 0.343D+00 0.404D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=4.14D-06 DE=-2.94D-09 OVMax= 9.84D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 8.90D-08 CP: 1.00D+00 1.02D+00 7.10D-01 7.13D-01 E= -1706.29564677053 Delta-E= 0.000000000102 Rises=F Damp=F DIIS: error= 3.40D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.29564677063 IErMin= 5 ErrMin= 3.40D-07 ErrMax= 3.40D-07 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-02 0.760D-01 0.128D+00 0.266D+00 0.534D+00 Coeff: -0.399D-02 0.760D-01 0.128D+00 0.266D+00 0.534D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.98D-08 MaxDP=1.39D-06 DE= 1.02D-10 OVMax= 5.95D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.20D-08 CP: 1.00D+00 1.02D+00 7.04D-01 7.72D-01 7.57D-01 E= -1706.29564677149 Delta-E= -0.000000000960 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564677149 IErMin= 6 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 4.21D-12 BMatP= 2.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-03-0.104D-01 0.699D-02 0.889D-01 0.361D+00 0.554D+00 Coeff: -0.454D-03-0.104D-01 0.699D-02 0.889D-01 0.361D+00 0.554D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=6.99D-07 DE=-9.60D-10 OVMax= 3.18D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.02D+00 7.16D-01 7.99D-01 8.92D-01 CP: 9.17D-01 E= -1706.29564676661 Delta-E= 0.000000004884 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29564677149 IErMin= 7 ErrMin= 3.31D-08 ErrMax= 3.31D-08 EMaxC= 1.00D-01 BMatC= 3.04D-13 BMatP= 4.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-03-0.192D-01-0.174D-01 0.650D-02 0.898D-01 0.256D+00 Coeff-Com: 0.684D+00 Coeff: 0.435D-03-0.192D-01-0.174D-01 0.650D-02 0.898D-01 0.256D+00 Coeff: 0.684D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=3.02D-07 DE= 4.88D-09 OVMax= 2.27D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.30D-09 CP: 1.00D+00 1.02D+00 7.21D-01 8.26D-01 9.12D-01 CP: 1.04D+00 1.16D+00 E= -1706.29564676572 Delta-E= 0.000000000889 Rises=F Damp=F DIIS: error= 3.07D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1706.29564677149 IErMin= 8 ErrMin= 3.07D-08 ErrMax= 3.07D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 3.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-03-0.103D-01-0.113D-01-0.936D-02 0.327D-02 0.565D-01 Coeff-Com: 0.409D+00 0.562D+00 Coeff: 0.344D-03-0.103D-01-0.113D-01-0.936D-02 0.327D-02 0.565D-01 Coeff: 0.409D+00 0.562D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.14D-09 MaxDP=1.52D-07 DE= 8.89D-10 OVMax= 1.10D-06 SCF Done: E(RB+HF-LYP) = -1706.29564677 A.U. after 8 cycles Convg = 0.5141D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514362993D+02 PE=-1.023191459571D+04 EE= 4.477857311334D+03 Leave Link 502 at Fri Nov 7 01:12:15 2008, MaxMem= 1009254400 cpu: 1103.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12030597D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44883464D-01 Leave Link 801 at Fri Nov 7 01:12:15 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.08D+02 Max=1.41D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.68D+02 Max=2.57D+04 LinEq1: Iter= 3 NonCon= 21 RMS=3.98D+03 Max=7.10D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.04D+04 Max=2.68D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.65D+04 Max=5.21D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.16D+05 Max=1.27D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.80D+05 Max=2.30D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.22D+05 Max=1.19D+07 LinEq1: Iter= 9 NonCon= 21 RMS=1.93D+05 Max=2.11D+07 LinEq1: Iter= 10 NonCon= 21 RMS=6.57D+05 Max=8.81D+07 LinEq1: Iter= 11 NonCon= 21 RMS=2.25D+06 Max=2.79D+08 LinEq1: Iter= 12 NonCon= 21 RMS=6.22D+06 Max=6.59D+08 LinEq1: Iter= 13 NonCon= 21 RMS=2.07D+07 Max=1.57D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.58D+07 Max=3.63D+09 LinEq1: Iter= 15 NonCon= 21 RMS=6.09D+07 Max=9.08D+09 LinEq1: Iter= 16 NonCon= 21 RMS=1.79D+08 Max=1.91D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.43D+08 Max=3.55D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.36D+08 Max=6.38D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.21D+09 Max=9.03D+10 LinEq1: Iter= 20 NonCon= 21 RMS=3.43D+09 Max=3.84D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.88D+09 Max=7.31D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.25D+09 Max=3.86D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.83D+09 Max=6.83D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.13D+10 Max=1.32D+12 LinEq1: Iter= 25 NonCon= 21 RMS=8.08D+09 Max=9.38D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.20D+09 Max=2.77D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.21D+09 Max=1.50D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.06D+09 Max=1.41D+11 LinEq1: Iter= 29 NonCon= 19 RMS=1.83D+09 Max=1.21D+11 LinEq1: Iter= 30 NonCon= 19 RMS=1.79D+09 Max=1.50D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.18D+09 Max=2.02D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.47D+09 Max=1.09D+11 LinEq1: Iter= 33 NonCon= 18 RMS=1.16D+09 Max=7.92D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.11D+09 Max=8.49D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.10D+08 Max=6.77D+10 LinEq1: Iter= 36 NonCon= 18 RMS=8.73D+08 Max=8.18D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.37D+08 Max=5.57D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.89D+08 Max=2.00D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.05D+08 Max=1.86D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.26D+08 Max=1.74D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.10D+08 Max=1.03D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.37D+08 Max=1.50D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.19D+07 Max=8.81D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.61D+07 Max=6.92D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.37D+07 Max=4.67D+09 LinEq1: Iter= 46 NonCon= 18 RMS=3.16D+07 Max=2.88D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.09D+07 Max=2.00D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.47D+07 Max=9.66D+08 LinEq1: Iter= 49 NonCon= 16 RMS=1.18D+07 Max=1.21D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.09D+06 Max=7.79D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.78D+06 Max=4.44D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.35D+06 Max=3.75D+08 LinEq1: Iter= 53 NonCon= 14 RMS=3.21D+06 Max=3.83D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.29D+06 Max=1.24D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.34D+06 Max=7.81D+07 LinEq1: Iter= 56 NonCon= 12 RMS=9.49D+05 Max=5.43D+07 LinEq1: Iter= 57 NonCon= 12 RMS=5.17D+05 Max=2.22D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.64D+05 Max=1.54D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.53D+05 Max=9.56D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.36D+05 Max=7.99D+06 LinEq1: Iter= 61 NonCon= 9 RMS=7.88D+04 Max=3.96D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.74D+04 Max=2.80D+06 LinEq1: Iter= 63 NonCon= 9 RMS=4.12D+04 Max=4.18D+06 LinEq1: Iter= 64 NonCon= 9 RMS=3.59D+04 Max=3.00D+06 LinEq1: Iter= 65 NonCon= 9 RMS=2.62D+04 Max=2.70D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.27D+04 Max=5.02D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.66D+03 Max=2.23D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.20D+03 Max=2.17D+05 LinEq1: Iter= 69 NonCon= 9 RMS=2.76D+03 Max=2.15D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.15D+03 Max=1.06D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.09D+02 Max=4.42D+04 LinEq1: Iter= 72 NonCon= 9 RMS=3.93D+02 Max=3.99D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.13D+02 Max=2.48D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.68D+01 Max=5.06D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.93D+01 Max=2.09D+03 LinEq1: Iter= 76 NonCon= 9 RMS=1.16D+01 Max=6.85D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.69D+00 Max=2.08D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.96D+00 Max=1.04D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.88D-01 Max=4.12D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.51D-01 Max=1.82D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.66D-01 Max=1.32D+01 LinEq1: Iter= 82 NonCon= 9 RMS=5.42D-02 Max=3.09D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.88D-02 Max=1.46D+00 LinEq1: Iter= 84 NonCon= 9 RMS=1.07D-02 Max=1.07D+00 LinEq1: Iter= 85 NonCon= 6 RMS=3.29D-03 Max=3.09D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.95D-04 Max=5.43D-02 LinEq1: Iter= 87 NonCon= 6 RMS=3.28D-04 Max=2.65D-02 LinEq1: Iter= 88 NonCon= 6 RMS=1.04D-04 Max=7.33D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.77D-05 Max=1.62D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.18D-05 Max=7.64D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.02D-06 Max=2.95D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.36D-06 Max=7.75D-05 LinEq1: Iter= 93 NonCon= 6 RMS=1.01D-06 Max=7.25D-05 LinEq1: Iter= 94 NonCon= 6 RMS=3.32D-07 Max=1.46D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.53D-07 Max=8.61D-06 LinEq1: Iter= 96 NonCon= 6 RMS=6.46D-08 Max=3.64D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.57D-08 Max=8.45D-07 LinEq1: Iter= 98 NonCon= 3 RMS=5.55D-09 Max=2.95D-07 LinEq1: Iter= 99 NonCon= 1 RMS=1.92D-09 Max=1.30D-07 LinEq1: Iter=100 NonCon= 0 RMS=8.21D-10 Max=6.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707328D+03 2 -0.729206D-01 0.410414D+03 3 -0.441807D-01 0.812177D-01 0.377552D+03 Isotropic polarizability for W= 0.000000 498.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853887D+03 2 -0.109805D+00 0.452918D+03 3 -0.571246D-01 0.810658D-01 0.419303D+03 Isotropic polarizability for W= 0.058042 575.37 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979686D+03 2 -0.150566D+00 0.483373D+03 3 -0.828085D-01 0.803949D-01 0.449330D+03 Isotropic polarizability for W= 0.072323 637.46 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152200D+04 2 -0.524972D+00 0.541520D+03 3 -0.367611D+00 0.762636D-01 0.506917D+03 Isotropic polarizability for W= 0.088645 856.81 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267462D+05 2 0.986502D+01 0.861082D+03 3 0.442628D+01 0.121110D+00 0.818743D+03 Isotropic polarizability for W= 0.123144 -8355.47 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.195825D+03 2 0.281609D+01 0.252471D+04 3 0.109891D+01 0.125218D+01 0.191471D+04 Isotropic polarizability for W= 0.140195 1414.53 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644208D+03 2 0.308214D+01 -0.138629D+04 3 0.520373D-01 -0.119128D+01 -0.511078D+03 Isotropic polarizability for W= 0.154452 -847.19 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707328D+03-0.729206D-01-0.441807D-01 2-0.729206D-01 0.410414D+03 0.812177D-01 3-0.441807D-01 0.812177D-01 0.377552D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853887D+03-0.109805D+00-0.571246D-01 2-0.109805D+00 0.452918D+03 0.810658D-01 3-0.571246D-01 0.810658D-01 0.419303D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979686D+03-0.150566D+00-0.828085D-01 2-0.150566D+00 0.483373D+03 0.803949D-01 3-0.828085D-01 0.803949D-01 0.449330D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152200D+04-0.524972D+00-0.367611D+00 2-0.524972D+00 0.541520D+03 0.762636D-01 3-0.367611D+00 0.762636D-01 0.506917D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267462D+05 0.986502D+01 0.442628D+01 2 0.986502D+01 0.861082D+03 0.121110D+00 3 0.442628D+01 0.121110D+00 0.818743D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.195825D+03 0.281609D+01 0.109891D+01 2 0.281609D+01 0.252471D+04 0.125218D+01 3 0.109891D+01 0.125218D+01 0.191471D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644208D+03 0.308214D+01 0.520373D-01 2 0.308214D+01-0.138629D+04-0.119128D+01 3 0.520373D-01-0.119128D+01-0.511078D+03 Leave Link 1002 at Fri Nov 7 02:32:35 2008, MaxMem= 1009254400 cpu: 228216.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37982 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60219 -3.60204 -3.60204 -3.60188 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58409 Alpha occ. eigenvalues -- -3.57531 -2.24283 -2.24224 -2.24224 -2.24224 Alpha occ. eigenvalues -- -2.24214 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22274 -2.22237 -2.22103 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21256 -0.98558 -0.84017 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50575 -0.46911 Alpha occ. eigenvalues -- -0.44383 -0.43230 -0.40197 -0.36733 -0.36611 Alpha occ. eigenvalues -- -0.36561 -0.36447 -0.36191 -0.36001 -0.35999 Alpha occ. eigenvalues -- -0.35595 -0.35494 -0.35488 -0.35439 -0.35392 Alpha occ. eigenvalues -- -0.35120 -0.35109 -0.34352 -0.34332 -0.33875 Alpha occ. eigenvalues -- -0.33866 -0.33767 -0.33416 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32917 -0.32824 -0.32745 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31727 -0.31674 -0.31253 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30721 -0.30480 -0.30219 -0.30211 -0.30117 Alpha occ. eigenvalues -- -0.30044 -0.29909 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27572 -0.21900 -0.19403 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08915 -0.08870 -0.07546 -0.07514 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00891 -0.00618 Alpha virt. eigenvalues -- 0.00089 0.00669 0.00687 0.01462 0.01524 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09590 0.09779 0.09937 0.10016 0.10045 Alpha virt. eigenvalues -- 0.10348 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11793 0.12094 0.12163 0.12187 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21074 0.21248 0.21328 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23984 0.24625 0.25626 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27481 0.28512 Alpha virt. eigenvalues -- 0.28700 0.30052 0.30098 0.30794 0.31644 Alpha virt. eigenvalues -- 0.32061 0.32974 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45499 0.47382 Alpha virt. eigenvalues -- 0.53071 0.54772 0.55199 0.56761 0.56988 Alpha virt. eigenvalues -- 0.57158 0.57400 0.57994 0.58715 0.58769 Alpha virt. eigenvalues -- 0.59865 0.61030 0.62723 0.63452 0.66777 Alpha virt. eigenvalues -- 0.67063 0.67368 0.67415 0.67470 0.67743 Alpha virt. eigenvalues -- 0.67885 0.68722 0.71430 0.72306 0.72705 Alpha virt. eigenvalues -- 0.73494 0.74231 0.74251 0.74976 0.76639 Alpha virt. eigenvalues -- 0.76658 0.76728 0.79799 0.82920 0.86136 Alpha virt. eigenvalues -- 0.88182 0.89605 0.89610 0.90357 0.92012 Alpha virt. eigenvalues -- 0.92935 0.94184 0.94373 0.94879 0.94949 Alpha virt. eigenvalues -- 1.00592 1.00656 1.03043 1.04124 1.04560 Alpha virt. eigenvalues -- 1.06305 1.06546 1.08514 1.08746 1.08947 Alpha virt. eigenvalues -- 1.09589 1.12233 1.12378 1.12981 1.13200 Alpha virt. eigenvalues -- 1.13332 1.14221 1.19710 1.20963 1.21193 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51883 1.59055 1.65497 Alpha virt. eigenvalues -- 1.67166 1.82822 1.83353 2.60548 2.81386 Alpha virt. eigenvalues -- 2.83596 3.42050 3.92801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658803 -0.008755 -0.001525 -0.001599 0.002799 0.089874 2 Ag -0.008755 18.957076 0.086073 0.085706 0.075587 -0.005506 3 Ag -0.001525 0.086073 18.628631 0.016829 0.051507 0.057883 4 Ag -0.001599 0.085706 0.016829 18.629575 0.051902 0.012719 5 Ag 0.002799 0.075587 0.051507 0.051902 18.628268 0.060977 6 Ag 0.089874 -0.005506 0.057883 0.012719 0.060977 18.632380 7 Ag 0.090167 -0.005411 0.012760 0.057737 0.060791 0.047921 8 Ag 0.089838 -0.005438 0.012760 0.057952 0.013082 0.017410 9 Ag 0.089904 -0.005656 0.057945 0.012716 0.013058 0.057077 10 Ag 0.002841 0.075970 0.051265 0.051620 0.018052 0.013065 11 N 0.055464 0.000022 0.000366 0.000375 -0.000587 -0.004412 12 C -0.002353 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000022 -0.000297 0.000051 0.001940 16 C -0.002407 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012334 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090167 0.089838 0.089904 0.002841 0.055464 -0.002353 2 Ag -0.005411 -0.005438 -0.005656 0.075970 0.000022 0.000002 3 Ag 0.012760 0.012760 0.057945 0.051265 0.000366 -0.000060 4 Ag 0.057737 0.057952 0.012716 0.051620 0.000375 -0.000124 5 Ag 0.060791 0.013082 0.013058 0.018052 -0.000587 0.000049 6 Ag 0.047921 0.017410 0.057077 0.013065 -0.004412 -0.002534 7 Ag 18.632062 0.056645 0.017393 0.013106 -0.004473 0.002289 8 Ag 0.056645 18.632237 0.048169 0.060791 -0.004324 0.002214 9 Ag 0.017393 0.048169 18.632747 0.060870 -0.004516 -0.002544 10 Ag 0.013106 0.060791 0.060870 18.627687 -0.000587 0.000047 11 N -0.004473 -0.004324 -0.004516 -0.000587 6.325452 0.462011 12 C 0.002289 0.002214 -0.002544 0.000047 0.462011 5.281208 13 C -0.002557 -0.002539 0.002283 0.000048 0.462044 -0.197098 14 C 0.000663 0.000681 -0.000634 -0.000021 -0.043333 0.452396 15 H -0.003244 -0.003281 0.001948 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043327 -0.028788 17 H 0.001951 0.001924 -0.003221 0.000051 -0.026614 0.006386 18 C 0.000011 0.000009 0.000010 0.000000 -0.035029 -0.076328 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018059 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000808 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002407 0.012334 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000297 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001940 0.000671 -0.003257 0.000009 7 Ag -0.002557 0.000663 -0.003244 -0.000635 0.001951 0.000011 8 Ag -0.002539 0.000681 -0.003281 -0.000621 0.001924 0.000009 9 Ag 0.002283 -0.000634 0.001948 0.000657 -0.003221 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000051 0.000000 11 N 0.462044 -0.043333 -0.026620 -0.043327 -0.026614 -0.035029 12 C -0.197098 0.452396 0.328396 -0.028788 0.006386 -0.076328 13 C 5.281290 -0.028780 0.006385 0.452427 0.328401 -0.076347 14 C -0.028780 5.089210 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482285 -0.000958 -0.000069 0.004415 16 C 0.452427 -0.057355 -0.000958 5.089154 -0.050680 0.527753 17 H 0.328401 -0.000958 -0.000069 -0.050680 0.482345 0.004416 18 C -0.076347 0.527751 0.004415 0.527753 0.004416 5.005404 19 H 0.000807 0.312891 0.001972 0.004624 0.000004 -0.018146 20 H -0.018056 0.004624 0.000004 0.312880 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324390 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018059 0.000808 0.004175 13 C 0.000807 -0.018056 0.004177 14 C 0.312891 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312880 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018146 -0.018141 0.324390 19 H 0.473478 -0.000076 -0.001647 20 H -0.000076 0.473491 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084423 2 Ag -0.249670 3 Ag 0.025957 4 Ag 0.024922 5 Ag 0.024411 6 Ag 0.022335 7 Ag 0.022979 8 Ag 0.022645 9 Ag 0.021948 10 Ag 0.025170 11 N -0.118683 12 C -0.212092 13 C -0.212238 14 C -0.178828 15 H 0.245402 16 C -0.178800 17 H 0.245354 18 C -0.166428 19 H 0.238580 20 H 0.238572 21 H 0.242888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084423 2 Ag -0.249670 3 Ag 0.025957 4 Ag 0.024922 5 Ag 0.024411 6 Ag 0.022335 7 Ag 0.022979 8 Ag 0.022645 9 Ag 0.021948 10 Ag 0.025170 11 N -0.118683 12 C 0.033311 13 C 0.033116 14 C 0.059751 15 H 0.000000 16 C 0.059772 17 H 0.000000 18 C 0.076460 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12543.1157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6223 Y= -0.0023 Z= -0.0011 Tot= 9.6223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9019 YY= -226.3539 ZZ= -236.6849 XY= 0.0537 XZ= 0.0402 YZ= 0.0255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0783 YY= -11.3737 ZZ= -21.7046 XY= 0.0537 XZ= 0.0402 YZ= 0.0255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9027 YYY= 0.0341 ZZZ= 0.1191 XYY= 64.5324 XXY= 0.0007 XXZ= 0.0188 XZZ= 135.7823 YZZ= 0.0331 YYZ= 0.0266 XYZ= -0.1879 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.3097 YYYY= -2406.1685 ZZZZ= -2207.3926 XXXY= 0.9807 XXXZ= 0.8099 YYYX= -0.1705 YYYZ= -0.1102 ZZZX= -0.3383 ZZZY= -0.2814 XXYY= -2540.3661 XXZZ= -3001.2263 YYZZ= -782.7376 XXYZ= 1.2613 YYXZ= -0.0355 ZZXY= -0.1499 N-N= 3.261210201308D+03 E-N=-1.023191459837D+04 KE= 7.865514362993D+02 Exact polarizability: 707.328 -0.073 410.414 -0.044 0.081 377.552 Approx polarizability:1513.079 -0.0941091.889 -0.010 0.2231004.387 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 7 02:32:37 2008, MaxMem= 1009254400 cpu: 41.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 9 IXYZ=3 IStep= 2. Leave Link 106 at Fri Nov 7 02:32:38 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2285084357 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 7 02:32:38 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Fri Nov 7 02:32:48 2008, MaxMem= 1009254400 cpu: 423.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 7 02:32:48 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Nov 7 02:32:49 2008, MaxMem= 1009254400 cpu: 13.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564672447 DIIS: error= 1.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564672447 IErMin= 1 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=1.14D-04 OVMax= 1.90D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.55D-06 CP: 1.00D+00 E= -1706.29564677153 Delta-E= -0.000000047061 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564677153 IErMin= 2 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-01 0.943D+00 Coeff: 0.565D-01 0.943D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.17D-07 MaxDP=4.30D-05 DE=-4.71D-08 OVMax= 4.74D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 9.12D-07 CP: 1.00D+00 9.73D-01 E= -1706.29564677286 Delta-E= -0.000000001327 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564677286 IErMin= 2 ErrMin= 1.96D-06 ErrMax= 3.09D-06 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.810D-02 0.465D+00 0.543D+00 Coeff: -0.810D-02 0.465D+00 0.543D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.73D-07 MaxDP=1.30D-05 DE=-1.33D-09 OVMax= 4.74D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.22D-07 CP: 1.00D+00 1.01D+00 6.54D-01 E= -1706.29564677499 Delta-E= -0.000000002130 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564677499 IErMin= 4 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 4.82D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-02 0.273D+00 0.396D+00 0.340D+00 Coeff: -0.870D-02 0.273D+00 0.396D+00 0.340D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=4.75D-06 DE=-2.13D-09 OVMax= 1.49D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.01D+00 7.18D-01 6.73D-01 E= -1706.29564677736 Delta-E= -0.000000002370 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564677736 IErMin= 5 ErrMin= 1.68D-07 ErrMax= 1.68D-07 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 4.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-02 0.652D-01 0.150D+00 0.166D+00 0.622D+00 Coeff: -0.362D-02 0.652D-01 0.150D+00 0.166D+00 0.622D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.49D-08 MaxDP=2.16D-06 DE=-2.37D-09 OVMax= 1.01D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.60D-08 CP: 1.00D+00 1.02D+00 7.38D-01 7.52D-01 9.78D-01 E= -1706.29564677743 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564677743 IErMin= 6 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 6.04D-12 BMatP= 1.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.901D-04-0.292D-01 0.591D-02 0.214D-01 0.394D+00 0.608D+00 Coeff: -0.901D-04-0.292D-01 0.591D-02 0.214D-01 0.394D+00 0.608D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.70D-08 MaxDP=1.83D-06 DE=-6.91D-11 OVMax= 7.48D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 1.02D+00 7.56D-01 7.92D-01 1.17D+00 CP: 1.11D+00 E= -1706.29564677626 Delta-E= 0.000000001163 Rises=F Damp=F DIIS: error= 8.17D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29564677743 IErMin= 7 ErrMin= 8.17D-08 ErrMax= 8.17D-08 EMaxC= 1.00D-01 BMatC= 9.45D-13 BMatP= 6.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.880D-03-0.347D-01-0.305D-01-0.253D-01 0.933D-01 0.340D+00 Coeff-Com: 0.657D+00 Coeff: 0.880D-03-0.347D-01-0.305D-01-0.253D-01 0.933D-01 0.340D+00 Coeff: 0.657D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=9.00D-07 DE= 1.16D-09 OVMax= 4.73D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 1.02D+00 7.67D-01 8.30D-01 1.23D+00 CP: 1.26D+00 1.06D+00 E= -1706.29564677653 Delta-E= -0.000000000267 Rises=F Damp=F DIIS: error= 6.61D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1706.29564677743 IErMin= 8 ErrMin= 6.61D-08 ErrMax= 6.61D-08 EMaxC= 1.00D-01 BMatC= 4.11D-13 BMatP= 9.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.600D-03-0.173D-01-0.201D-01-0.211D-01-0.909D-02 0.963D-01 Coeff-Com: 0.461D+00 0.510D+00 Coeff: 0.600D-03-0.173D-01-0.201D-01-0.211D-01-0.909D-02 0.963D-01 Coeff: 0.461D+00 0.510D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.12D-09 MaxDP=3.58D-07 DE=-2.67D-10 OVMax= 1.89D-06 SCF Done: E(RB+HF-LYP) = -1706.29564678 A.U. after 8 cycles Convg = 0.9124D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514311311D+02 PE=-1.023195095161D+04 EE= 4.477875365266D+03 Leave Link 502 at Fri Nov 7 02:33:17 2008, MaxMem= 1009254400 cpu: 1427.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12032726D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44881777D-01 Leave Link 801 at Fri Nov 7 02:33:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.58D+00 Max=9.98D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.89D+02 Max=2.98D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.43D+03 Max=9.72D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.45D+04 Max=3.57D+06 LinEq1: Iter= 5 NonCon= 21 RMS=5.02D+04 Max=5.35D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.25D+05 Max=1.37D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.94D+05 Max=2.48D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.28D+05 Max=1.20D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.72D+05 Max=3.20D+07 LinEq1: Iter= 10 NonCon= 21 RMS=9.21D+05 Max=1.06D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.90D+06 Max=4.95D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.14D+07 Max=1.05D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.38D+07 Max=2.48D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.82D+07 Max=3.68D+09 LinEq1: Iter= 15 NonCon= 21 RMS=9.99D+07 Max=1.20D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.20D+08 Max=2.51D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.50D+08 Max=4.47D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.79D+08 Max=7.99D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.58D+09 Max=1.73D+11 LinEq1: Iter= 20 NonCon= 21 RMS=5.05D+09 Max=5.07D+11 LinEq1: Iter= 21 NonCon= 21 RMS=8.09D+09 Max=7.84D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.23D+09 Max=3.81D+11 LinEq1: Iter= 23 NonCon= 21 RMS=7.02D+09 Max=6.92D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.18D+10 Max=1.24D+12 LinEq1: Iter= 25 NonCon= 21 RMS=8.01D+09 Max=9.32D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.15D+09 Max=2.59D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.15D+09 Max=1.47D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.11D+09 Max=1.33D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.12D+09 Max=2.92D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.13D+09 Max=2.07D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.42D+09 Max=2.08D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.49D+09 Max=9.29D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.16D+09 Max=7.67D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.16D+09 Max=9.04D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.26D+08 Max=7.49D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.51D+08 Max=9.57D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.91D+08 Max=5.87D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.96D+08 Max=2.13D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.92D+08 Max=2.39D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.69D+08 Max=2.84D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.03D+08 Max=1.67D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.61D+08 Max=1.29D+10 LinEq1: Iter= 43 NonCon= 18 RMS=1.06D+08 Max=6.16D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.90D+07 Max=5.09D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.53D+07 Max=3.50D+09 LinEq1: Iter= 46 NonCon= 18 RMS=3.48D+07 Max=1.98D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.34D+07 Max=1.73D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.47D+07 Max=1.26D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.40D+07 Max=1.26D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.18D+06 Max=5.17D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.82D+06 Max=4.15D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.86D+06 Max=2.90D+08 LinEq1: Iter= 53 NonCon= 14 RMS=3.16D+06 Max=3.47D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.41D+06 Max=1.51D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.34D+06 Max=8.13D+07 LinEq1: Iter= 56 NonCon= 12 RMS=9.15D+05 Max=4.80D+07 LinEq1: Iter= 57 NonCon= 12 RMS=5.03D+05 Max=2.25D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.60D+05 Max=1.95D+07 LinEq1: Iter= 59 NonCon= 11 RMS=1.63D+05 Max=9.99D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.54D+05 Max=8.85D+06 LinEq1: Iter= 61 NonCon= 9 RMS=9.92D+04 Max=6.61D+06 LinEq1: Iter= 62 NonCon= 9 RMS=6.77D+04 Max=3.30D+06 LinEq1: Iter= 63 NonCon= 9 RMS=4.91D+04 Max=2.71D+06 LinEq1: Iter= 64 NonCon= 9 RMS=4.46D+04 Max=2.12D+06 LinEq1: Iter= 65 NonCon= 9 RMS=2.91D+04 Max=1.14D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.29D+04 Max=3.63D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.94D+03 Max=2.37D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.30D+03 Max=3.05D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.22D+03 Max=2.67D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.30D+03 Max=1.14D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.65D+02 Max=5.95D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.81D+02 Max=5.48D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.55D+02 Max=2.28D+04 LinEq1: Iter= 74 NonCon= 9 RMS=9.11D+01 Max=6.24D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.79D+01 Max=1.97D+03 LinEq1: Iter= 76 NonCon= 9 RMS=1.09D+01 Max=8.66D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.60D+00 Max=2.08D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.63D+00 Max=1.02D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.48D-01 Max=3.70D+01 LinEq1: Iter= 80 NonCon= 9 RMS=3.02D-01 Max=1.82D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.58D-01 Max=9.65D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.46D-02 Max=2.87D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.73D-02 Max=1.38D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.78D-03 Max=9.61D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.19D-03 Max=2.91D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.46D-04 Max=6.24D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.78D-04 Max=3.17D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.52D-05 Max=5.87D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.70D-05 Max=1.47D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.12D-05 Max=6.65D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.22D-06 Max=3.03D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.59D-06 Max=1.00D-04 LinEq1: Iter= 93 NonCon= 6 RMS=8.81D-07 Max=7.29D-05 LinEq1: Iter= 94 NonCon= 6 RMS=3.62D-07 Max=1.76D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.18D-07 Max=4.83D-06 LinEq1: Iter= 96 NonCon= 6 RMS=6.24D-08 Max=3.27D-06 LinEq1: Iter= 97 NonCon= 6 RMS=1.67D-08 Max=9.35D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.83D-09 Max=3.69D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.92D-09 Max=2.29D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.13D-09 Max=5.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707331D+03 2 -0.782944D-01 0.410405D+03 3 -0.616099D-01 0.698013D-01 0.377548D+03 Isotropic polarizability for W= 0.000000 498.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853873D+03 2 -0.117240D+00 0.452907D+03 3 -0.752504D-01 0.664038D-01 0.419301D+03 Isotropic polarizability for W= 0.058042 575.36 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979674D+03 2 -0.157248D+00 0.483361D+03 3 -0.114337D+00 0.630220D-01 0.449329D+03 Isotropic polarizability for W= 0.072323 637.45 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152209D+04 2 -0.511396D+00 0.541508D+03 3 -0.330949D+00 0.517966D-01 0.506918D+03 Isotropic polarizability for W= 0.088645 856.84 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.266789D+05 2 0.109298D+02 0.860947D+03 3 0.761643D+01 0.792622D-01 0.818887D+03 Isotropic polarizability for W= 0.123144 -8333.03 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196925D+03 2 0.260053D+01 0.252322D+04 3 0.125646D+01 0.685985D+00 0.191487D+04 Isotropic polarizability for W= 0.140195 1413.72 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.646246D+03 2 0.263846D+01 -0.138751D+04 3 -0.568002D-01 -0.141229D+01 -0.511567D+03 Isotropic polarizability for W= 0.154452 -848.44 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707331D+03-0.782944D-01-0.616099D-01 2-0.782944D-01 0.410405D+03 0.698013D-01 3-0.616099D-01 0.698013D-01 0.377548D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853873D+03-0.117240D+00-0.752504D-01 2-0.117240D+00 0.452907D+03 0.664038D-01 3-0.752504D-01 0.664038D-01 0.419301D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979674D+03-0.157248D+00-0.114337D+00 2-0.157248D+00 0.483361D+03 0.630220D-01 3-0.114337D+00 0.630220D-01 0.449329D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152209D+04-0.511396D+00-0.330949D+00 2-0.511396D+00 0.541508D+03 0.517966D-01 3-0.330949D+00 0.517966D-01 0.506918D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.266789D+05 0.109298D+02 0.761643D+01 2 0.109298D+02 0.860947D+03 0.792622D-01 3 0.761643D+01 0.792622D-01 0.818887D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196925D+03 0.260053D+01 0.125646D+01 2 0.260053D+01 0.252322D+04 0.685985D+00 3 0.125646D+01 0.685985D+00 0.191487D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.646246D+03 0.263846D+01-0.568002D-01 2 0.263846D+01-0.138751D+04-0.141229D+01 3-0.568002D-01-0.141229D+01-0.511567D+03 Leave Link 1002 at Fri Nov 7 03:48:11 2008, MaxMem= 1009254400 cpu: 216013.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60219 -3.60204 -3.60204 -3.60188 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60143 -3.58410 Alpha occ. eigenvalues -- -3.57532 -2.24283 -2.24224 -2.24224 -2.24223 Alpha occ. eigenvalues -- -2.24214 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24027 -2.23994 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23899 -2.23895 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23853 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21391 -2.21259 Alpha occ. eigenvalues -- -2.21257 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36733 -0.36613 Alpha occ. eigenvalues -- -0.36562 -0.36446 -0.36191 -0.36002 -0.35998 Alpha occ. eigenvalues -- -0.35596 -0.35492 -0.35488 -0.35439 -0.35392 Alpha occ. eigenvalues -- -0.35120 -0.35110 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33266 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32825 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32133 -0.31727 -0.31675 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30933 -0.30914 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30211 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29909 -0.29903 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29300 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21901 -0.19404 -0.19385 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08870 -0.07545 -0.07512 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00891 -0.00618 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00687 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10943 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12187 0.12298 Alpha virt. eigenvalues -- 0.13650 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21074 0.21249 0.21329 0.21551 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24624 0.25631 Alpha virt. eigenvalues -- 0.25762 0.26112 0.27195 0.27486 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30049 0.30096 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32060 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54770 0.55199 0.56761 0.56990 Alpha virt. eigenvalues -- 0.57154 0.57397 0.57992 0.58718 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66776 Alpha virt. eigenvalues -- 0.67063 0.67367 0.67415 0.67470 0.67744 Alpha virt. eigenvalues -- 0.67889 0.68722 0.71430 0.72305 0.72705 Alpha virt. eigenvalues -- 0.73496 0.74235 0.74251 0.74978 0.76641 Alpha virt. eigenvalues -- 0.76660 0.76730 0.79798 0.82919 0.86137 Alpha virt. eigenvalues -- 0.88183 0.89607 0.89609 0.90360 0.92014 Alpha virt. eigenvalues -- 0.92930 0.94187 0.94373 0.94879 0.94949 Alpha virt. eigenvalues -- 1.00589 1.00657 1.03043 1.04131 1.04559 Alpha virt. eigenvalues -- 1.06305 1.06545 1.08497 1.08748 1.08946 Alpha virt. eigenvalues -- 1.09578 1.12234 1.12379 1.13011 1.13199 Alpha virt. eigenvalues -- 1.13331 1.14219 1.19709 1.20961 1.21193 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51880 1.59056 1.65572 Alpha virt. eigenvalues -- 1.67164 1.82763 1.83366 2.60546 2.81299 Alpha virt. eigenvalues -- 2.83637 3.42070 3.92835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658809 -0.008757 -0.001483 -0.001586 0.002797 0.089903 2 Ag -0.008757 18.957072 0.086041 0.085662 0.075622 -0.005506 3 Ag -0.001483 0.086041 18.628654 0.016831 0.051500 0.057894 4 Ag -0.001586 0.085662 0.016831 18.629496 0.051900 0.012729 5 Ag 0.002797 0.075622 0.051500 0.051900 18.628315 0.061014 6 Ag 0.089903 -0.005506 0.057894 0.012729 0.061014 18.632529 7 Ag 0.090166 -0.005404 0.012756 0.057713 0.060770 0.047959 8 Ag 0.089810 -0.005443 0.012732 0.058012 0.013072 0.017432 9 Ag 0.089830 -0.005647 0.057898 0.012690 0.013054 0.056926 10 Ag 0.002806 0.075987 0.051281 0.051574 0.018061 0.013080 11 N 0.055470 0.000022 0.000365 0.000376 -0.000586 -0.004413 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012402 -0.000001 -0.000021 -0.000298 0.000051 0.001940 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090166 0.089810 0.089830 0.002806 0.055470 -0.002352 2 Ag -0.005404 -0.005443 -0.005647 0.075987 0.000022 0.000002 3 Ag 0.012756 0.012732 0.057898 0.051281 0.000365 -0.000060 4 Ag 0.057713 0.058012 0.012690 0.051574 0.000376 -0.000124 5 Ag 0.060770 0.013072 0.013054 0.018061 -0.000586 0.000049 6 Ag 0.047959 0.017432 0.056926 0.013080 -0.004413 -0.002534 7 Ag 18.632014 0.056638 0.017363 0.013097 -0.004471 0.002288 8 Ag 0.056638 18.632214 0.048221 0.060964 -0.004322 0.002214 9 Ag 0.017363 0.048221 18.632709 0.060970 -0.004521 -0.002545 10 Ag 0.013097 0.060964 0.060970 18.627530 -0.000586 0.000047 11 N -0.004471 -0.004322 -0.004521 -0.000586 6.325454 0.462009 12 C 0.002288 0.002214 -0.002545 0.000047 0.462009 5.281208 13 C -0.002557 -0.002539 0.002284 0.000048 0.462042 -0.197098 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003245 -0.003281 0.001950 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043328 -0.028788 17 H 0.001950 0.001924 -0.003221 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076328 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000149 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012402 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001940 0.000670 -0.003257 0.000009 7 Ag -0.002557 0.000664 -0.003245 -0.000635 0.001950 0.000011 8 Ag -0.002539 0.000681 -0.003281 -0.000621 0.001924 0.000009 9 Ag 0.002284 -0.000635 0.001950 0.000657 -0.003221 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197098 0.452396 0.328396 -0.028788 0.006386 -0.076328 13 C 5.281287 -0.028779 0.006385 0.452429 0.328401 -0.076346 14 C -0.028779 5.089207 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089147 -0.050678 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050678 0.482340 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005403 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018146 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324390 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000149 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018146 -0.018141 0.324390 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476901 Mulliken atomic charges: 1 1 Ag -0.084379 2 Ag -0.249652 3 Ag 0.025983 4 Ag 0.025056 5 Ag 0.024329 6 Ag 0.022176 7 Ag 0.023077 8 Ag 0.022438 9 Ag 0.022158 10 Ag 0.025085 11 N -0.118686 12 C -0.212092 13 C -0.212239 14 C -0.178827 15 H 0.245401 16 C -0.178798 17 H 0.245358 18 C -0.166428 19 H 0.238580 20 H 0.238573 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084379 2 Ag -0.249652 3 Ag 0.025983 4 Ag 0.025056 5 Ag 0.024329 6 Ag 0.022176 7 Ag 0.023077 8 Ag 0.022438 9 Ag 0.022158 10 Ag 0.025085 11 N -0.118686 12 C 0.033309 13 C 0.033118 14 C 0.059753 15 H 0.000000 16 C 0.059775 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12543.1724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6222 Y= -0.0018 Z= -0.0011 Tot= 9.6222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8957 YY= -226.3581 ZZ= -236.6839 XY= 0.0516 XZ= 0.0392 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0835 YY= -11.3789 ZZ= -21.7047 XY= 0.0516 XZ= 0.0392 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9670 YYY= 0.0405 ZZZ= 0.0518 XYY= 64.5136 XXY= 0.0004 XXZ= -0.0025 XZZ= 135.7649 YZZ= 0.0324 YYZ= 0.0111 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.5529 YYYY= -2406.2227 ZZZZ= -2207.0344 XXXY= 0.9702 XXXZ= 0.9873 YYYX= -0.1762 YYYZ= -0.0373 ZZZX= -0.2184 ZZZY= -0.2147 XXYY= -2540.4176 XXZZ= -3001.2423 YYZZ= -782.6927 XXYZ= 1.2820 YYXZ= 0.0127 ZZXY= -0.1616 N-N= 3.261228508436D+03 E-N=-1.023195096831D+04 KE= 7.865514311311D+02 Exact polarizability: 707.331 -0.078 410.405 -0.062 0.070 377.548 Approx polarizability:1513.186 -0.1231091.835 -0.074 0.1821004.369 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 7 03:48:12 2008, MaxMem= 1009254400 cpu: 33.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 10 IXYZ=1 IStep= 1. Leave Link 106 at Fri Nov 7 03:48:13 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.3205040094 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 7 03:48:13 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27549. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Fri Nov 7 03:48:21 2008, MaxMem= 1009254400 cpu: 360.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 7 03:48:21 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Nov 7 03:48:22 2008, MaxMem= 1009254400 cpu: 11.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564660037 DIIS: error= 1.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564660037 IErMin= 1 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=1.14D-04 OVMax= 1.90D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.55D-06 CP: 1.00D+00 E= -1706.29564664607 Delta-E= -0.000000045693 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564664607 IErMin= 2 ErrMin= 1.95D-06 ErrMax= 1.95D-06 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-01 0.943D+00 Coeff: 0.567D-01 0.943D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.16D-07 MaxDP=4.29D-05 DE=-4.57D-08 OVMax= 4.71D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 9.11D-07 CP: 1.00D+00 9.73D-01 E= -1706.29564664631 Delta-E= -0.000000000242 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564664631 IErMin= 2 ErrMin= 1.95D-06 ErrMax= 3.07D-06 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.816D-02 0.464D+00 0.544D+00 Coeff: -0.816D-02 0.464D+00 0.544D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.69D-07 MaxDP=1.28D-05 DE=-2.42D-10 OVMax= 4.70D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.19D-07 CP: 1.00D+00 1.01D+00 6.57D-01 E= -1706.29564664764 Delta-E= -0.000000001334 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564664764 IErMin= 4 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 4.72D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.869D-02 0.273D+00 0.395D+00 0.341D+00 Coeff: -0.869D-02 0.273D+00 0.395D+00 0.341D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=4.64D-06 DE=-1.33D-09 OVMax= 1.47D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.01D+00 7.19D-01 6.78D-01 E= -1706.29564664733 Delta-E= 0.000000000312 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.29564664764 IErMin= 5 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 4.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.648D-01 0.149D+00 0.167D+00 0.622D+00 Coeff: -0.361D-02 0.648D-01 0.149D+00 0.167D+00 0.622D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.48D-08 MaxDP=2.15D-06 DE= 3.12D-10 OVMax= 1.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.60D-08 CP: 1.00D+00 1.02D+00 7.39D-01 7.57D-01 9.78D-01 E= -1706.29564664734 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -1706.29564664764 IErMin= 6 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 5.98D-12 BMatP= 1.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.782D-04-0.294D-01 0.528D-02 0.214D-01 0.393D+00 0.610D+00 Coeff: -0.782D-04-0.294D-01 0.528D-02 0.214D-01 0.393D+00 0.610D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.68D-08 MaxDP=1.81D-06 DE=-1.18D-11 OVMax= 7.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.02D+00 7.57D-01 7.98D-01 1.17D+00 CP: 1.11D+00 E= -1706.29564664863 Delta-E= -0.000000001293 Rises=F Damp=F DIIS: error= 7.84D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564664863 IErMin= 7 ErrMin= 7.84D-08 ErrMax= 7.84D-08 EMaxC= 1.00D-01 BMatC= 8.99D-13 BMatP= 5.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.883D-03-0.344D-01-0.307D-01-0.256D-01 0.896D-01 0.334D+00 Coeff-Com: 0.666D+00 Coeff: 0.883D-03-0.344D-01-0.307D-01-0.256D-01 0.896D-01 0.334D+00 Coeff: 0.666D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=9.13D-07 DE=-1.29D-09 OVMax= 4.75D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 1.02D+00 7.68D-01 8.36D-01 1.23D+00 CP: 1.26D+00 1.08D+00 E= -1706.29564664796 Delta-E= 0.000000000673 Rises=F Damp=F DIIS: error= 6.59D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564664863 IErMin= 8 ErrMin= 6.59D-08 ErrMax= 6.59D-08 EMaxC= 1.00D-01 BMatC= 3.87D-13 BMatP= 8.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-03-0.169D-01-0.198D-01-0.210D-01-0.956D-02 0.928D-01 Coeff-Com: 0.461D+00 0.513D+00 Coeff: 0.589D-03-0.169D-01-0.198D-01-0.210D-01-0.956D-02 0.928D-01 Coeff: 0.461D+00 0.513D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.78D-09 MaxDP=3.43D-07 DE= 6.73D-10 OVMax= 1.83D-06 SCF Done: E(RB+HF-LYP) = -1706.29564665 A.U. after 8 cycles Convg = 0.8775D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865515064679D+02 PE=-1.023213415797D+04 EE= 4.477966500843D+03 Leave Link 502 at Fri Nov 7 03:48:46 2008, MaxMem= 1009254400 cpu: 1042.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031034D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44883952D-01 Leave Link 801 at Fri Nov 7 03:48:47 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.13D+02 Max=1.45D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.84D+02 Max=2.83D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.12D+03 Max=9.53D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.34D+04 Max=3.41D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.85D+04 Max=4.99D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.21D+05 Max=1.33D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.88D+05 Max=2.40D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.22D+05 Max=1.18D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.54D+05 Max=2.91D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.61D+05 Max=1.01D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.70D+06 Max=4.57D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.09D+07 Max=1.01D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.28D+07 Max=2.37D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.47D+07 Max=3.62D+09 LinEq1: Iter= 15 NonCon= 21 RMS=5.75D+07 Max=7.95D+09 LinEq1: Iter= 16 NonCon= 21 RMS=1.83D+08 Max=2.12D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.13D+08 Max=4.21D+10 LinEq1: Iter= 18 NonCon= 21 RMS=7.47D+08 Max=6.30D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.01D+09 Max=6.24D+10 LinEq1: Iter= 20 NonCon= 21 RMS=1.91D+09 Max=2.71D+11 LinEq1: Iter= 21 NonCon= 21 RMS=6.26D+09 Max=7.38D+11 LinEq1: Iter= 22 NonCon= 21 RMS=4.97D+09 Max=3.71D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.15D+09 Max=5.69D+11 LinEq1: Iter= 24 NonCon= 21 RMS=9.78D+09 Max=1.26D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.70D+09 Max=8.85D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.07D+09 Max=2.53D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.10D+09 Max=1.42D+11 LinEq1: Iter= 28 NonCon= 20 RMS=1.96D+09 Max=1.14D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.14D+09 Max=2.74D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.12D+09 Max=1.81D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.34D+09 Max=1.46D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.45D+09 Max=9.09D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.14D+09 Max=7.60D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.13D+09 Max=1.03D+11 LinEq1: Iter= 35 NonCon= 18 RMS=7.79D+08 Max=7.23D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.30D+08 Max=9.36D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.69D+08 Max=5.70D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.19D+08 Max=3.28D+10 LinEq1: Iter= 39 NonCon= 18 RMS=3.48D+08 Max=3.84D+10 LinEq1: Iter= 40 NonCon= 18 RMS=3.25D+08 Max=3.30D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.64D+08 Max=2.13D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.87D+08 Max=1.26D+10 LinEq1: Iter= 43 NonCon= 18 RMS=1.01D+08 Max=5.57D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.03D+07 Max=6.90D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.26D+07 Max=3.59D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.74D+07 Max=1.98D+09 LinEq1: Iter= 47 NonCon= 18 RMS=1.99D+07 Max=1.49D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.43D+07 Max=1.23D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.13D+07 Max=1.24D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.05D+06 Max=5.11D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.91D+06 Max=4.56D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.77D+06 Max=2.92D+08 LinEq1: Iter= 53 NonCon= 14 RMS=3.06D+06 Max=3.95D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.00D+06 Max=1.12D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.22D+06 Max=7.18D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.02D+05 Max=4.86D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.70D+05 Max=2.15D+07 LinEq1: Iter= 58 NonCon= 11 RMS=2.97D+05 Max=1.24D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.46D+05 Max=9.24D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.21D+05 Max=6.86D+06 LinEq1: Iter= 61 NonCon= 9 RMS=7.91D+04 Max=5.85D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.81D+04 Max=3.56D+06 LinEq1: Iter= 63 NonCon= 9 RMS=4.79D+04 Max=2.94D+06 LinEq1: Iter= 64 NonCon= 9 RMS=4.18D+04 Max=2.52D+06 LinEq1: Iter= 65 NonCon= 9 RMS=2.47D+04 Max=9.66D+05 LinEq1: Iter= 66 NonCon= 9 RMS=1.10D+04 Max=4.18D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.92D+03 Max=2.59D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.40D+03 Max=3.15D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.05D+03 Max=2.50D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.14D+03 Max=1.11D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.10D+02 Max=5.19D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.52D+02 Max=5.10D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.38D+02 Max=2.12D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.08D+01 Max=3.58D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.14D+01 Max=1.32D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.56D+00 Max=8.97D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.40D+00 Max=1.91D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.50D+00 Max=8.86D+01 LinEq1: Iter= 79 NonCon= 9 RMS=6.94D-01 Max=3.53D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.48D-01 Max=1.31D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.39D-01 Max=8.93D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.67D-02 Max=2.89D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.52D-02 Max=1.35D+00 LinEq1: Iter= 84 NonCon= 8 RMS=8.67D-03 Max=8.06D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.08D-03 Max=2.76D-01 LinEq1: Iter= 86 NonCon= 6 RMS=7.91D-04 Max=5.60D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.59D-04 Max=3.10D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.12D-05 Max=5.57D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.47D-05 Max=1.64D-03 LinEq1: Iter= 90 NonCon= 6 RMS=8.64D-06 Max=4.40D-04 LinEq1: Iter= 91 NonCon= 6 RMS=3.92D-06 Max=2.85D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.26D-06 Max=7.49D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.32D-07 Max=4.01D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.20D-07 Max=9.92D-06 LinEq1: Iter= 95 NonCon= 6 RMS=9.45D-08 Max=4.61D-06 LinEq1: Iter= 96 NonCon= 6 RMS=3.96D-08 Max=2.79D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.35D-08 Max=9.80D-07 LinEq1: Iter= 98 NonCon= 3 RMS=5.76D-09 Max=3.43D-07 LinEq1: Iter= 99 NonCon= 2 RMS=2.00D-09 Max=1.50D-07 LinEq1: Iter=100 NonCon= 0 RMS=8.51D-10 Max=5.78D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707292D+03 2 -0.782193D-01 0.410397D+03 3 -0.421315D-01 0.697316D-01 0.377516D+03 Isotropic polarizability for W= 0.000000 498.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853832D+03 2 -0.117206D+00 0.452896D+03 3 -0.604795D-01 0.663398D-01 0.419259D+03 Isotropic polarizability for W= 0.058042 575.33 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979629D+03 2 -0.157176D+00 0.483347D+03 3 -0.788976D-01 0.629224D-01 0.449279D+03 Isotropic polarizability for W= 0.072323 637.42 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152108D+04 2 -0.510097D+00 0.541481D+03 3 -0.355205D+00 0.518159D-01 0.506848D+03 Isotropic polarizability for W= 0.088645 856.47 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.269246D+05 2 0.109970D+02 0.860928D+03 3 0.504186D+01 0.800786D-01 0.818556D+03 Isotropic polarizability for W= 0.123144 -8415.05 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.195465D+03 2 0.259908D+01 0.252278D+04 3 0.109192D+01 0.680761D+00 0.191305D+04 Isotropic polarizability for W= 0.140195 1413.45 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.643634D+03 2 0.262369D+01 -0.138717D+04 3 0.643484D-01 -0.141123D+01 -0.514382D+03 Isotropic polarizability for W= 0.154452 -848.39 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707292D+03-0.782193D-01-0.421315D-01 2-0.782193D-01 0.410397D+03 0.697316D-01 3-0.421315D-01 0.697316D-01 0.377516D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853832D+03-0.117206D+00-0.604795D-01 2-0.117206D+00 0.452896D+03 0.663398D-01 3-0.604795D-01 0.663398D-01 0.419259D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979629D+03-0.157176D+00-0.788976D-01 2-0.157176D+00 0.483347D+03 0.629224D-01 3-0.788976D-01 0.629224D-01 0.449279D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152108D+04-0.510097D+00-0.355205D+00 2-0.510097D+00 0.541481D+03 0.518159D-01 3-0.355205D+00 0.518159D-01 0.506848D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.269246D+05 0.109970D+02 0.504186D+01 2 0.109970D+02 0.860928D+03 0.800786D-01 3 0.504186D+01 0.800786D-01 0.818556D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.195465D+03 0.259908D+01 0.109192D+01 2 0.259908D+01 0.252278D+04 0.680761D+00 3 0.109192D+01 0.680761D+00 0.191305D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.643634D+03 0.262369D+01 0.643484D-01 2 0.262369D+01-0.138717D+04-0.141123D+01 3 0.643484D-01-0.141123D+01-0.514382D+03 Leave Link 1002 at Fri Nov 7 05:13:51 2008, MaxMem= 1009254400 cpu: 244735.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60166 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57529 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24173 -2.24110 -2.24072 Alpha occ. eigenvalues -- -2.24032 -2.24028 -2.23995 -2.23967 -2.23942 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23908 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23862 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21389 -2.21257 Alpha occ. eigenvalues -- -2.21254 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36735 -0.36614 Alpha occ. eigenvalues -- -0.36564 -0.36449 -0.36192 -0.36004 -0.36001 Alpha occ. eigenvalues -- -0.35597 -0.35495 -0.35490 -0.35440 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33876 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33270 -0.33268 Alpha occ. eigenvalues -- -0.33243 -0.32917 -0.32824 -0.32747 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31255 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30931 -0.30916 -0.30899 Alpha occ. eigenvalues -- -0.30721 -0.30480 -0.30219 -0.30210 -0.30117 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29298 -0.29038 -0.28949 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21899 -0.19405 -0.19388 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08868 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06418 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09779 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16215 0.16767 Alpha virt. eigenvalues -- 0.19886 0.21076 0.21249 0.21328 0.21556 Alpha virt. eigenvalues -- 0.21671 0.21765 0.23984 0.24625 0.25628 Alpha virt. eigenvalues -- 0.25765 0.26110 0.27195 0.27483 0.28512 Alpha virt. eigenvalues -- 0.28702 0.30057 0.30098 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32062 0.32973 0.34498 0.34795 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37029 0.37685 0.38979 0.40923 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47382 Alpha virt. eigenvalues -- 0.53072 0.54772 0.55199 0.56759 0.56987 Alpha virt. eigenvalues -- 0.57156 0.57403 0.57997 0.58716 0.58770 Alpha virt. eigenvalues -- 0.59853 0.61031 0.62723 0.63452 0.66780 Alpha virt. eigenvalues -- 0.67062 0.67370 0.67414 0.67471 0.67746 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72310 0.72707 Alpha virt. eigenvalues -- 0.73494 0.74235 0.74254 0.74975 0.76638 Alpha virt. eigenvalues -- 0.76652 0.76730 0.79800 0.82918 0.86142 Alpha virt. eigenvalues -- 0.88183 0.89605 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92937 0.94181 0.94375 0.94880 0.94953 Alpha virt. eigenvalues -- 1.00593 1.00662 1.03043 1.04116 1.04563 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08517 1.08747 1.08947 Alpha virt. eigenvalues -- 1.09606 1.12233 1.12377 1.12969 1.13200 Alpha virt. eigenvalues -- 1.13332 1.14215 1.19710 1.20956 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45151 1.51885 1.59050 1.65564 Alpha virt. eigenvalues -- 1.67166 1.82830 1.83373 2.60536 2.81383 Alpha virt. eigenvalues -- 2.83615 3.42010 3.92871 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658790 -0.008756 -0.001499 -0.001603 0.002790 0.089862 2 Ag -0.008756 18.957026 0.086138 0.085758 0.075583 -0.005532 3 Ag -0.001499 0.086138 18.628709 0.016835 0.051501 0.057882 4 Ag -0.001603 0.085758 0.016835 18.629551 0.051901 0.012734 5 Ag 0.002790 0.075583 0.051501 0.051901 18.628167 0.061000 6 Ag 0.089862 -0.005532 0.057882 0.012734 0.061000 18.632518 7 Ag 0.090125 -0.005429 0.012760 0.057702 0.060756 0.047982 8 Ag 0.089886 -0.005436 0.012783 0.057918 0.013100 0.017422 9 Ag 0.089906 -0.005640 0.057804 0.012740 0.013082 0.056964 10 Ag 0.002851 0.075953 0.051337 0.051630 0.018023 0.013100 11 N 0.055467 0.000022 0.000365 0.000376 -0.000586 -0.004411 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012404 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012334 -0.000001 -0.000295 -0.000022 0.000048 -0.003258 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002381 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090125 0.089886 0.089906 0.002851 0.055467 -0.002352 2 Ag -0.005429 -0.005436 -0.005640 0.075953 0.000022 0.000002 3 Ag 0.012760 0.012783 0.057804 0.051337 0.000365 -0.000060 4 Ag 0.057702 0.057918 0.012740 0.051630 0.000376 -0.000124 5 Ag 0.060756 0.013100 0.013082 0.018023 -0.000586 0.000049 6 Ag 0.047982 0.017422 0.056964 0.013100 -0.004411 -0.002534 7 Ag 18.632001 0.056676 0.017353 0.013118 -0.004468 0.002287 8 Ag 0.056676 18.632384 0.048164 0.060709 -0.004324 0.002215 9 Ag 0.017353 0.048164 18.632880 0.060716 -0.004524 -0.002546 10 Ag 0.013118 0.060709 0.060716 18.627876 -0.000588 0.000047 11 N -0.004468 -0.004324 -0.004524 -0.000588 6.325454 0.462010 12 C 0.002287 0.002215 -0.002546 0.000047 0.462010 5.281208 13 C -0.002557 -0.002540 0.002286 0.000048 0.462043 -0.197097 14 C 0.000664 0.000681 -0.000636 -0.000021 -0.043333 0.452396 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000622 0.000657 -0.000022 -0.043328 -0.028788 17 H 0.001951 0.001925 -0.003222 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035030 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012404 -0.002406 0.012334 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000630 0.001941 0.000671 -0.003258 0.000010 7 Ag -0.002557 0.000664 -0.003246 -0.000635 0.001951 0.000011 8 Ag -0.002540 0.000681 -0.003282 -0.000622 0.001925 0.000009 9 Ag 0.002286 -0.000636 0.001951 0.000657 -0.003222 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462043 -0.043333 -0.026620 -0.043328 -0.026614 -0.035030 12 C -0.197097 0.452396 0.328396 -0.028788 0.006386 -0.076327 13 C 5.281287 -0.028779 0.006385 0.452428 0.328400 -0.076346 14 C -0.028779 5.089209 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482288 -0.000958 -0.000069 0.004414 16 C 0.452428 -0.057355 -0.000958 5.089149 -0.050679 0.527752 17 H 0.328400 -0.000958 -0.000069 -0.050679 0.482341 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005403 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324390 19 20 21 1 Ag 0.002386 0.002381 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324390 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473490 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084436 2 Ag -0.249689 3 Ag 0.025837 4 Ag 0.024910 5 Ag 0.024530 6 Ag 0.022202 7 Ag 0.023103 8 Ag 0.022486 9 Ag 0.022206 10 Ag 0.025123 11 N -0.118684 12 C -0.212092 13 C -0.212240 14 C -0.178828 15 H 0.245400 16 C -0.178799 17 H 0.245357 18 C -0.166428 19 H 0.238580 20 H 0.238573 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084436 2 Ag -0.249689 3 Ag 0.025837 4 Ag 0.024910 5 Ag 0.024530 6 Ag 0.022202 7 Ag 0.023103 8 Ag 0.022486 9 Ag 0.022206 10 Ag 0.025123 11 N -0.118684 12 C 0.033308 13 C 0.033117 14 C 0.059752 15 H 0.000000 16 C 0.059774 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.6791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6230 Y= -0.0018 Z= -0.0009 Tot= 9.6230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9036 YY= -226.3516 ZZ= -236.6878 XY= 0.0516 XZ= 0.0358 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0774 YY= -11.3706 ZZ= -21.7068 XY= 0.0516 XZ= 0.0358 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.8687 YYY= 0.0406 ZZZ= 0.0648 XYY= 64.5580 XXY= 0.0004 XXZ= -0.0078 XZZ= 135.7994 YZZ= 0.0324 YYZ= 0.0080 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10466.8434 YYYY= -2406.1259 ZZZZ= -2207.0911 XXXY= 0.9698 XXXZ= 0.6577 YYYX= -0.1764 YYYZ= -0.0374 ZZZX= -0.4295 ZZZY= -0.2147 XXYY= -2540.2857 XXZZ= -3001.1160 YYZZ= -782.6866 XXYZ= 1.2821 YYXZ= -0.0710 ZZXY= -0.1617 N-N= 3.261320504009D+03 E-N=-1.023213414206D+04 KE= 7.865515064679D+02 Exact polarizability: 707.292 -0.078 410.397 -0.042 0.070 377.516 Approx polarizability:1512.864 -0.1221091.877 -0.034 0.1821004.240 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 7 05:13:52 2008, MaxMem= 1009254400 cpu: 38.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 10 IXYZ=1 IStep= 2. Leave Link 106 at Fri Nov 7 05:13:53 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2746555281 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 7 05:13:53 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Fri Nov 7 05:14:01 2008, MaxMem= 1009254400 cpu: 321.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 7 05:14:01 2008, MaxMem= 1009254400 cpu: 4.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Nov 7 05:14:02 2008, MaxMem= 1009254400 cpu: 11.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564667647 DIIS: error= 1.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564667647 IErMin= 1 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.13D-06 MaxDP=1.50D-04 OVMax= 1.06D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.13D-06 CP: 1.00D+00 E= -1706.29564671590 Delta-E= -0.000000039434 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564671590 IErMin= 2 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 9.64D-10 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-01 0.959D+00 Coeff: 0.409D-01 0.959D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.28D-07 MaxDP=3.29D-05 DE=-3.94D-08 OVMax= 3.33D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.28D-07 CP: 1.00D+00 1.00D+00 E= -1706.29564671653 Delta-E= -0.000000000628 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564671653 IErMin= 2 ErrMin= 1.78D-06 ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 6.21D-10 BMatP= 9.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.443D+00 0.569D+00 Coeff: -0.114D-01 0.443D+00 0.569D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=7.59D-06 DE=-6.28D-10 OVMax= 3.03D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.18D-07 CP: 1.00D+00 1.03D+00 7.35D-01 E= -1706.29564671738 Delta-E= -0.000000000852 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564671738 IErMin= 2 ErrMin= 1.78D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 6.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.963D-02 0.278D+00 0.413D+00 0.319D+00 Coeff: -0.963D-02 0.278D+00 0.413D+00 0.319D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=3.77D-06 DE=-8.52D-10 OVMax= 1.42D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.91D-08 CP: 1.00D+00 1.03D+00 7.65D-01 5.41D-01 E= -1706.29564671814 Delta-E= -0.000000000757 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564671814 IErMin= 5 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 9.60D-12 BMatP= 2.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-02 0.388D-01 0.117D+00 0.156D+00 0.691D+00 Coeff: -0.283D-02 0.388D-01 0.117D+00 0.156D+00 0.691D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=6.91D-07 DE=-7.57D-10 OVMax= 5.08D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.57D-08 CP: 1.00D+00 1.03D+00 7.72D-01 5.82D-01 9.45D-01 E= -1706.29564671812 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 7.36D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564671814 IErMin= 6 ErrMin= 7.36D-08 ErrMax= 7.36D-08 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 9.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-04-0.188D-01 0.612D-02 0.493D-01 0.332D+00 0.632D+00 Coeff: -0.338D-04-0.188D-01 0.612D-02 0.493D-01 0.332D+00 0.632D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=4.58D-07 DE= 2.18D-11 OVMax= 1.89D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.03D+00 7.85D-01 6.13D-01 9.79D-01 CP: 9.51D-01 E= -1706.29564671830 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 2.71D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564671830 IErMin= 7 ErrMin= 2.71D-08 ErrMax= 2.71D-08 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 1.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03-0.172D-01-0.115D-01 0.974D-02 0.112D+00 0.322D+00 Coeff-Com: 0.585D+00 Coeff: 0.367D-03-0.172D-01-0.115D-01 0.974D-02 0.112D+00 0.322D+00 Coeff: 0.585D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.72D-09 MaxDP=1.33D-07 DE=-1.86D-10 OVMax= 1.07D-06 SCF Done: E(RB+HF-LYP) = -1706.29564672 A.U. after 7 cycles Convg = 0.5719D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514687067D+02 PE=-1.023204285241D+04 EE= 4.477921081457D+03 Leave Link 502 at Fri Nov 7 05:14:22 2008, MaxMem= 1009254400 cpu: 963.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031861D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882720D-01 Leave Link 801 at Fri Nov 7 05:14:23 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.89D+02 Max=4.03D+04 LinEq1: Iter= 3 NonCon= 21 RMS=8.22D+03 Max=8.84D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.41D+04 Max=3.52D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.94D+04 Max=5.14D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.43D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.43D+05 Max=1.19D+07 LinEq1: Iter= 9 NonCon= 21 RMS=4.50D+05 Max=5.13D+07 LinEq1: Iter= 10 NonCon= 21 RMS=1.38D+06 Max=1.36D+08 LinEq1: Iter= 11 NonCon= 21 RMS=6.29D+06 Max=7.82D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.68D+07 Max=1.66D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.43D+07 Max=2.85D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.57D+07 Max=3.73D+09 LinEq1: Iter= 15 NonCon= 21 RMS=6.27D+07 Max=1.02D+10 LinEq1: Iter= 16 NonCon= 21 RMS=1.80D+08 Max=1.69D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.36D+08 Max=4.50D+10 LinEq1: Iter= 18 NonCon= 21 RMS=7.61D+08 Max=6.30D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.01D+09 Max=6.23D+10 LinEq1: Iter= 20 NonCon= 21 RMS=1.83D+09 Max=2.57D+11 LinEq1: Iter= 21 NonCon= 21 RMS=6.16D+09 Max=7.64D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.09D+09 Max=3.75D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.58D+09 Max=6.33D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.26D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.11D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.11D+09 Max=2.52D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.13D+09 Max=1.46D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.04D+09 Max=1.24D+11 LinEq1: Iter= 29 NonCon= 19 RMS=1.78D+09 Max=1.15D+11 LinEq1: Iter= 30 NonCon= 19 RMS=1.82D+09 Max=1.32D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.21D+09 Max=1.76D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.51D+09 Max=1.11D+11 LinEq1: Iter= 33 NonCon= 18 RMS=1.14D+09 Max=7.34D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.16D+09 Max=9.42D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.03D+08 Max=7.30D+10 LinEq1: Iter= 36 NonCon= 18 RMS=6.48D+08 Max=5.30D+10 LinEq1: Iter= 37 NonCon= 18 RMS=6.47D+08 Max=5.22D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.85D+08 Max=1.86D+10 LinEq1: Iter= 39 NonCon= 18 RMS=1.92D+08 Max=1.97D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.08D+08 Max=1.85D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.90D+08 Max=9.25D+09 LinEq1: Iter= 42 NonCon= 18 RMS=1.26D+08 Max=1.21D+10 LinEq1: Iter= 43 NonCon= 18 RMS=6.99D+07 Max=4.12D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.12D+07 Max=3.53D+09 LinEq1: Iter= 45 NonCon= 18 RMS=3.88D+07 Max=4.12D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.45D+07 Max=2.30D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.30D+07 Max=2.16D+09 LinEq1: Iter= 48 NonCon= 17 RMS=1.95D+07 Max=2.13D+09 LinEq1: Iter= 49 NonCon= 17 RMS=1.11D+07 Max=5.98D+08 LinEq1: Iter= 50 NonCon= 15 RMS=8.24D+06 Max=4.85D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.20D+06 Max=3.53D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.32D+06 Max=3.19D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.87D+06 Max=3.39D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.22D+06 Max=1.12D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.34D+06 Max=7.35D+07 LinEq1: Iter= 56 NonCon= 12 RMS=9.30D+05 Max=4.97D+07 LinEq1: Iter= 57 NonCon= 12 RMS=5.12D+05 Max=2.02D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.59D+05 Max=1.66D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.45D+05 Max=8.53D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.26D+05 Max=7.63D+06 LinEq1: Iter= 61 NonCon= 9 RMS=7.60D+04 Max=3.41D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.64D+04 Max=2.83D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.52D+04 Max=3.02D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.97D+04 Max=2.15D+06 LinEq1: Iter= 65 NonCon= 9 RMS=2.31D+04 Max=2.58D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.27D+04 Max=6.63D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.77D+03 Max=2.79D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.79D+03 Max=3.76D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.62D+03 Max=3.42D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.29D+03 Max=1.20D+05 LinEq1: Iter= 71 NonCon= 9 RMS=1.07D+03 Max=8.36D+04 LinEq1: Iter= 72 NonCon= 9 RMS=6.11D+02 Max=5.77D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.76D+02 Max=1.40D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.79D+01 Max=5.13D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.75D+01 Max=1.97D+03 LinEq1: Iter= 76 NonCon= 9 RMS=1.03D+01 Max=7.04D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.39D+00 Max=1.85D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.93D+00 Max=1.30D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.69D-01 Max=4.06D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.61D-01 Max=1.95D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.56D-01 Max=9.00D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.59D-02 Max=2.72D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.64D-02 Max=1.26D+00 LinEq1: Iter= 84 NonCon= 8 RMS=9.76D-03 Max=9.46D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.13D-03 Max=3.00D-01 LinEq1: Iter= 86 NonCon= 6 RMS=7.78D-04 Max=6.73D-02 LinEq1: Iter= 87 NonCon= 6 RMS=3.68D-04 Max=2.58D-02 LinEq1: Iter= 88 NonCon= 6 RMS=1.01D-04 Max=5.19D-03 LinEq1: Iter= 89 NonCon= 6 RMS=3.55D-05 Max=1.95D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.55D-05 Max=9.16D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.24D-06 Max=3.19D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.74D-06 Max=9.60D-05 LinEq1: Iter= 93 NonCon= 6 RMS=1.26D-06 Max=1.08D-04 LinEq1: Iter= 94 NonCon= 6 RMS=3.56D-07 Max=1.60D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.46D-07 Max=8.26D-06 LinEq1: Iter= 96 NonCon= 6 RMS=6.80D-08 Max=3.76D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.82D-08 Max=9.06D-07 LinEq1: Iter= 98 NonCon= 3 RMS=7.10D-09 Max=6.65D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.42D-09 Max=2.39D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.19D-09 Max=7.00D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707311D+03 2 -0.777530D-01 0.410401D+03 3 -0.518283D-01 0.653318D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.115252D+00 0.452902D+03 3 -0.678173D-01 0.614713D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.158672D+00 0.483354D+03 3 -0.965321D-01 0.578901D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.549624D+00 0.541495D+03 3 -0.343072D+00 0.448177D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268031D+05 2 0.994175D+01 0.860938D+03 3 0.639124D+01 0.172666D+00 0.818721D+03 Isotropic polarizability for W= 0.123144 -8374.48 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196198D+03 2 0.222306D+01 0.252299D+04 3 0.117553D+01 0.867458D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.58 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644936D+03 2 0.214977D+01 -0.138734D+04 3 0.460020D-02 -0.179093D+01 -0.512975D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707311D+03-0.777530D-01-0.518283D-01 2-0.777530D-01 0.410401D+03 0.653318D-01 3-0.518283D-01 0.653318D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.115252D+00-0.678173D-01 2-0.115252D+00 0.452902D+03 0.614713D-01 3-0.678173D-01 0.614713D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.158672D+00-0.965321D-01 2-0.158672D+00 0.483354D+03 0.578901D-01 3-0.965321D-01 0.578901D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.549624D+00-0.343072D+00 2-0.549624D+00 0.541495D+03 0.448177D-01 3-0.343072D+00 0.448177D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268031D+05 0.994175D+01 0.639124D+01 2 0.994175D+01 0.860938D+03 0.172666D+00 3 0.639124D+01 0.172666D+00 0.818721D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196198D+03 0.222306D+01 0.117553D+01 2 0.222306D+01 0.252299D+04 0.867458D+00 3 0.117553D+01 0.867458D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644936D+03 0.214977D+01 0.460020D-02 2 0.214977D+01-0.138734D+04-0.179093D+01 3 0.460020D-02-0.179093D+01-0.512975D+03 Leave Link 1002 at Fri Nov 7 06:35:18 2008, MaxMem= 1009254400 cpu: 236188.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24224 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67414 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89603 0.89612 0.90361 0.92014 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94879 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83370 2.60541 2.81340 Alpha virt. eigenvalues -- 2.83627 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001485 -0.001601 0.002794 0.089868 2 Ag -0.008757 18.957049 0.086094 0.085705 0.075603 -0.005513 3 Ag -0.001485 0.086094 18.628628 0.016833 0.051483 0.057882 4 Ag -0.001601 0.085705 0.016833 18.629578 0.051918 0.012739 5 Ag 0.002794 0.075603 0.051483 0.051918 18.628241 0.061007 6 Ag 0.089868 -0.005513 0.057882 0.012739 0.061007 18.632501 7 Ag 0.090160 -0.005422 0.012751 0.057714 0.060763 0.047970 8 Ag 0.089854 -0.005407 0.012736 0.057934 0.013083 0.017437 9 Ag 0.089862 -0.005676 0.057883 0.012737 0.013072 0.056934 10 Ag 0.002829 0.075970 0.051406 0.051505 0.018042 0.013081 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004411 12 C -0.002354 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002338 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002413 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012404 -0.000001 -0.000022 -0.000298 0.000051 0.001940 16 C -0.002405 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003258 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090160 0.089854 0.089862 0.002829 0.055469 -0.002354 2 Ag -0.005422 -0.005407 -0.005676 0.075970 0.000022 0.000002 3 Ag 0.012751 0.012736 0.057883 0.051406 0.000365 -0.000060 4 Ag 0.057714 0.057934 0.012737 0.051505 0.000376 -0.000124 5 Ag 0.060763 0.013083 0.013072 0.018042 -0.000586 0.000049 6 Ag 0.047970 0.017437 0.056934 0.013081 -0.004411 -0.002534 7 Ag 18.632029 0.056668 0.017348 0.013116 -0.004470 0.002287 8 Ag 0.056668 18.632331 0.048193 0.060791 -0.004326 0.002216 9 Ag 0.017348 0.048193 18.632762 0.060889 -0.004519 -0.002545 10 Ag 0.013116 0.060791 0.060889 18.627704 -0.000587 0.000047 11 N -0.004470 -0.004326 -0.004519 -0.000587 6.325454 0.462010 12 C 0.002287 0.002216 -0.002545 0.000047 0.462010 5.281208 13 C -0.002557 -0.002540 0.002284 0.000048 0.462041 -0.197098 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003245 -0.003282 0.001950 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043327 -0.028788 17 H 0.001951 0.001925 -0.003221 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000010 0.000000 -0.035029 -0.076328 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002338 -0.002413 0.012404 -0.002405 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001940 0.000670 -0.003258 0.000009 7 Ag -0.002557 0.000664 -0.003245 -0.000635 0.001951 0.000011 8 Ag -0.002540 0.000681 -0.003282 -0.000621 0.001925 0.000009 9 Ag 0.002284 -0.000635 0.001950 0.000657 -0.003221 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462041 -0.043333 -0.026620 -0.043327 -0.026614 -0.035029 12 C -0.197098 0.452396 0.328396 -0.028788 0.006386 -0.076328 13 C 5.281287 -0.028779 0.006385 0.452429 0.328401 -0.076346 14 C -0.028779 5.089207 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482285 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089149 -0.050679 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050679 0.482342 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005403 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324390 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324390 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473490 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249671 3 Ag 0.025875 4 Ag 0.025018 5 Ag 0.024429 6 Ag 0.022228 7 Ag 0.023051 8 Ag 0.022474 9 Ag 0.022170 10 Ag 0.025104 11 N -0.118685 12 C -0.212092 13 C -0.212240 14 C -0.178827 15 H 0.245402 16 C -0.178799 17 H 0.245356 18 C -0.166428 19 H 0.238580 20 H 0.238573 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249671 3 Ag 0.025875 4 Ag 0.025018 5 Ag 0.024429 6 Ag 0.022228 7 Ag 0.023051 8 Ag 0.022474 9 Ag 0.022170 10 Ag 0.025104 11 N -0.118685 12 C 0.033310 13 C 0.033116 14 C 0.059753 15 H 0.000000 16 C 0.059774 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0021 Z= -0.0010 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8997 YY= -226.3549 ZZ= -236.6859 XY= 0.0525 XZ= 0.0375 YZ= 0.0235 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3747 ZZ= -21.7057 XY= 0.0525 XZ= 0.0375 YZ= 0.0235 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9179 YYY= -0.0166 ZZZ= 0.0583 XYY= 64.5358 XXY= -0.0223 XXZ= -0.0051 XZZ= 135.7821 YZZ= 0.0076 YYZ= 0.0095 XYZ= -0.1834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1981 YYYY= -2406.1735 ZZZZ= -2207.0628 XXXY= 0.8543 XXXZ= 0.8224 YYYX= -0.2805 YYYZ= 0.0892 ZZZX= -0.3239 ZZZY= -0.0976 XXYY= -2540.3515 XXZZ= -3001.1792 YYZZ= -782.6896 XXYZ= 1.3122 YYXZ= -0.0291 ZZXY= -0.1914 N-N= 3.261274655528D+03 E-N=-1.023204285100D+04 KE= 7.865514687067D+02 Exact polarizability: 707.311 -0.078 410.401 -0.052 0.065 377.532 Approx polarizability:1513.025 -0.1151091.856 -0.054 0.1621004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 7 06:35:20 2008, MaxMem= 1009254400 cpu: 41.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 10 IXYZ=2 IStep= 1. Leave Link 106 at Fri Nov 7 06:35:20 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2743390775 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 7 06:35:21 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Fri Nov 7 06:35:27 2008, MaxMem= 1009254400 cpu: 231.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 7 06:35:28 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Nov 7 06:35:28 2008, MaxMem= 1009254400 cpu: 16.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564666333 DIIS: error= 1.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564666333 IErMin= 1 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.13D-06 MaxDP=1.50D-04 OVMax= 1.06D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.13D-06 CP: 1.00D+00 E= -1706.29564670274 Delta-E= -0.000000039409 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564670274 IErMin= 2 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 9.64D-10 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-01 0.959D+00 Coeff: 0.409D-01 0.959D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.29D-07 MaxDP=3.29D-05 DE=-3.94D-08 OVMax= 3.34D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.29D-07 CP: 1.00D+00 1.00D+00 E= -1706.29564670335 Delta-E= -0.000000000611 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564670335 IErMin= 2 ErrMin= 1.78D-06 ErrMax= 2.65D-06 EMaxC= 1.00D-01 BMatC= 6.28D-10 BMatP= 9.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.444D+00 0.567D+00 Coeff: -0.114D-01 0.444D+00 0.567D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.04D-07 MaxDP=7.72D-06 DE=-6.11D-10 OVMax= 3.07D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.21D-07 CP: 1.00D+00 1.03D+00 7.33D-01 E= -1706.29564670429 Delta-E= -0.000000000944 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564670429 IErMin= 2 ErrMin= 1.78D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 2.76D-10 BMatP= 6.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.965D-02 0.279D+00 0.413D+00 0.318D+00 Coeff: -0.965D-02 0.279D+00 0.413D+00 0.318D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=3.81D-06 DE=-9.44D-10 OVMax= 1.44D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.92D-08 CP: 1.00D+00 1.03D+00 7.64D-01 5.39D-01 E= -1706.29564670501 Delta-E= -0.000000000717 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564670501 IErMin= 5 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 9.38D-12 BMatP= 2.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-02 0.390D-01 0.117D+00 0.153D+00 0.694D+00 Coeff: -0.283D-02 0.390D-01 0.117D+00 0.153D+00 0.694D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=6.85D-07 DE=-7.17D-10 OVMax= 5.08D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.57D-08 CP: 1.00D+00 1.03D+00 7.71D-01 5.77D-01 9.49D-01 E= -1706.29564670499 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 7.36D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564670501 IErMin= 6 ErrMin= 7.36D-08 ErrMax= 7.36D-08 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 9.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-04-0.186D-01 0.664D-02 0.481D-01 0.336D+00 0.628D+00 Coeff: -0.471D-04-0.186D-01 0.664D-02 0.481D-01 0.336D+00 0.628D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=4.49D-07 DE= 1.55D-11 OVMax= 1.88D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.03D+00 7.84D-01 6.08D-01 9.83D-01 CP: 9.50D-01 E= -1706.29564670513 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 3.10D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564670513 IErMin= 7 ErrMin= 3.10D-08 ErrMax= 3.10D-08 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 1.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03-0.174D-01-0.114D-01 0.948D-02 0.114D+00 0.324D+00 Coeff-Com: 0.580D+00 Coeff: 0.367D-03-0.174D-01-0.114D-01 0.948D-02 0.114D+00 0.324D+00 Coeff: 0.580D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.74D-09 MaxDP=1.32D-07 DE=-1.41D-10 OVMax= 1.07D-06 SCF Done: E(RB+HF-LYP) = -1706.29564671 A.U. after 7 cycles Convg = 0.5741D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514687451D+02 PE=-1.023204222376D+04 EE= 4.477920769232D+03 Leave Link 502 at Fri Nov 7 06:35:52 2008, MaxMem= 1009254400 cpu: 961.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031890D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882808D-01 Leave Link 801 at Fri Nov 7 06:35:53 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.84D+02 Max=2.66D+04 LinEq1: Iter= 3 NonCon= 21 RMS=5.47D+03 Max=8.96D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.38D+04 Max=3.45D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.19D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.21D+05 Max=1.19D+07 LinEq1: Iter= 9 NonCon= 21 RMS=1.62D+05 Max=1.65D+07 LinEq1: Iter= 10 NonCon= 21 RMS=5.63D+05 Max=7.26D+07 LinEq1: Iter= 11 NonCon= 21 RMS=1.72D+06 Max=2.26D+08 LinEq1: Iter= 12 NonCon= 21 RMS=7.02D+06 Max=6.63D+08 LinEq1: Iter= 13 NonCon= 21 RMS=1.94D+07 Max=1.96D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.67D+07 Max=3.48D+09 LinEq1: Iter= 15 NonCon= 21 RMS=9.21D+07 Max=1.16D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.13D+08 Max=2.42D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.42D+08 Max=4.52D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.73D+08 Max=6.77D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.49D+09 Max=1.65D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.75D+09 Max=5.35D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.98D+09 Max=7.70D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.11D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.62D+09 Max=6.52D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.28D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.12D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.13D+09 Max=2.59D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.16D+09 Max=1.43D+11 LinEq1: Iter= 28 NonCon= 20 RMS=2.06D+09 Max=2.13D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.75D+09 Max=3.55D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.26D+09 Max=1.38D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.33D+09 Max=1.69D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.47D+09 Max=1.09D+11 LinEq1: Iter= 33 NonCon= 18 RMS=1.18D+09 Max=1.04D+11 LinEq1: Iter= 34 NonCon= 18 RMS=1.13D+09 Max=9.03D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.12D+08 Max=7.40D+10 LinEq1: Iter= 36 NonCon= 18 RMS=1.03D+09 Max=9.83D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.70D+08 Max=5.71D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.92D+08 Max=1.99D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.30D+08 Max=2.14D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.35D+08 Max=2.54D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.08D+08 Max=2.37D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.78D+08 Max=1.30D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.92D+07 Max=6.92D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.06D+07 Max=6.60D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.29D+07 Max=5.04D+09 LinEq1: Iter= 46 NonCon= 18 RMS=3.28D+07 Max=3.08D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.03D+07 Max=1.72D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.43D+07 Max=7.96D+08 LinEq1: Iter= 49 NonCon= 17 RMS=9.90D+06 Max=8.17D+08 LinEq1: Iter= 50 NonCon= 15 RMS=6.01D+06 Max=4.45D+08 LinEq1: Iter= 51 NonCon= 15 RMS=5.84D+06 Max=5.82D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.40D+06 Max=3.32D+08 LinEq1: Iter= 53 NonCon= 14 RMS=3.04D+06 Max=3.69D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.12D+06 Max=1.27D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.78D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.36D+05 Max=5.15D+07 LinEq1: Iter= 57 NonCon= 12 RMS=5.04D+05 Max=2.31D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.22D+05 Max=1.93D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.43D+05 Max=9.13D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.35D+05 Max=7.18D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.92D+04 Max=3.78D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.30D+04 Max=3.99D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.08D+04 Max=2.13D+06 LinEq1: Iter= 64 NonCon= 9 RMS=4.04D+04 Max=4.20D+06 LinEq1: Iter= 65 NonCon= 9 RMS=2.25D+04 Max=1.57D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.15D+04 Max=3.69D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.97D+03 Max=2.11D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.75D+03 Max=1.86D+05 LinEq1: Iter= 69 NonCon= 9 RMS=2.73D+03 Max=1.34D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.15D+03 Max=1.05D+05 LinEq1: Iter= 71 NonCon= 9 RMS=8.70D+02 Max=4.34D+04 LinEq1: Iter= 72 NonCon= 9 RMS=2.95D+02 Max=1.21D+04 LinEq1: Iter= 73 NonCon= 9 RMS=8.02D+01 Max=4.38D+03 LinEq1: Iter= 74 NonCon= 9 RMS=4.46D+01 Max=1.96D+03 LinEq1: Iter= 75 NonCon= 9 RMS=1.95D+01 Max=1.51D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.03D+00 Max=6.78D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.48D+00 Max=1.75D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.90D+00 Max=1.22D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.51D-01 Max=3.88D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.64D-01 Max=1.51D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.40D-01 Max=8.66D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.45D-02 Max=2.98D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.62D-02 Max=1.43D+00 LinEq1: Iter= 84 NonCon= 9 RMS=8.58D-03 Max=8.03D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.09D-03 Max=2.62D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.59D-04 Max=5.18D-02 LinEq1: Iter= 87 NonCon= 6 RMS=3.12D-04 Max=1.92D-02 LinEq1: Iter= 88 NonCon= 6 RMS=1.01D-04 Max=7.08D-03 LinEq1: Iter= 89 NonCon= 6 RMS=3.21D-05 Max=2.79D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.26D-05 Max=1.07D-03 LinEq1: Iter= 91 NonCon= 6 RMS=3.64D-06 Max=2.84D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.41D-06 Max=1.00D-04 LinEq1: Iter= 93 NonCon= 6 RMS=7.85D-07 Max=3.35D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.60D-07 Max=1.07D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.27D-07 Max=6.78D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.36D-08 Max=2.87D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.63D-08 Max=9.26D-07 LinEq1: Iter= 98 NonCon= 3 RMS=7.03D-09 Max=6.78D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.29D-09 Max=2.06D-07 LinEq1: Iter=100 NonCon= 0 RMS=9.74D-10 Max=6.26D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707312D+03 2 -0.787605D-01 0.410401D+03 3 -0.518923D-01 0.742011D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.119193D+00 0.452902D+03 3 -0.678776D-01 0.712721D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979652D+03 2 -0.155752D+00 0.483354D+03 3 -0.966548D-01 0.680541D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152159D+04 2 -0.471864D+00 0.541494D+03 3 -0.343151D+00 0.587942D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267987D+05 2 0.119843D+02 0.860936D+03 3 0.629457D+01 -0.133301D-01 0.818723D+03 Isotropic polarizability for W= 0.123144 -8373.02 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196193D+03 2 0.297656D+01 0.252299D+04 3 0.117413D+01 0.499257D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644938D+03 2 0.311233D+01 -0.138733D+04 3 0.331106D-02 -0.103257D+01 -0.512974D+03 Isotropic polarizability for W= 0.154452 -848.41 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707312D+03-0.787605D-01-0.518923D-01 2-0.787605D-01 0.410401D+03 0.742011D-01 3-0.518923D-01 0.742011D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.119193D+00-0.678776D-01 2-0.119193D+00 0.452902D+03 0.712721D-01 3-0.678776D-01 0.712721D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979652D+03-0.155752D+00-0.966548D-01 2-0.155752D+00 0.483354D+03 0.680541D-01 3-0.966548D-01 0.680541D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152159D+04-0.471864D+00-0.343151D+00 2-0.471864D+00 0.541494D+03 0.587942D-01 3-0.343151D+00 0.587942D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267987D+05 0.119843D+02 0.629457D+01 2 0.119843D+02 0.860936D+03-0.133301D-01 3 0.629457D+01-0.133301D-01 0.818723D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196193D+03 0.297656D+01 0.117413D+01 2 0.297656D+01 0.252299D+04 0.499257D+00 3 0.117413D+01 0.499257D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644938D+03 0.311233D+01 0.331106D-02 2 0.311233D+01-0.138733D+04-0.103257D+01 3 0.331106D-02-0.103257D+01-0.512974D+03 Leave Link 1002 at Fri Nov 7 08:05:55 2008, MaxMem= 1009254400 cpu: 251015.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56988 Alpha virt. eigenvalues -- 0.57156 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76655 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89604 0.89611 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04123 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82794 1.83372 2.60541 2.81339 Alpha virt. eigenvalues -- 2.83627 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658799 -0.008757 -0.001498 -0.001588 0.002794 0.089896 2 Ag -0.008757 18.957049 0.086085 0.085714 0.075603 -0.005524 3 Ag -0.001498 0.086085 18.628736 0.016833 0.051517 0.057894 4 Ag -0.001588 0.085714 0.016833 18.629470 0.051883 0.012724 5 Ag 0.002794 0.075603 0.051517 0.051883 18.628241 0.061007 6 Ag 0.089896 -0.005524 0.057894 0.012724 0.061007 18.632546 7 Ag 0.090131 -0.005411 0.012765 0.057702 0.060763 0.047971 8 Ag 0.089842 -0.005472 0.012779 0.057997 0.013089 0.017418 9 Ag 0.089875 -0.005610 0.057819 0.012693 0.013065 0.056955 10 Ag 0.002829 0.075970 0.051211 0.051700 0.018042 0.013099 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004413 12 C -0.002350 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002342 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012402 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012334 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002381 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090131 0.089842 0.089875 0.002829 0.055469 -0.002350 2 Ag -0.005411 -0.005472 -0.005610 0.075970 0.000022 0.000002 3 Ag 0.012765 0.012779 0.057819 0.051211 0.000365 -0.000060 4 Ag 0.057702 0.057997 0.012693 0.051700 0.000376 -0.000124 5 Ag 0.060763 0.013089 0.013065 0.018042 -0.000586 0.000049 6 Ag 0.047971 0.017418 0.056955 0.013099 -0.004413 -0.002533 7 Ag 18.631985 0.056646 0.017367 0.013099 -0.004468 0.002288 8 Ag 0.056646 18.632267 0.048192 0.060882 -0.004320 0.002213 9 Ag 0.017367 0.048192 18.632826 0.060798 -0.004525 -0.002545 10 Ag 0.013099 0.060882 0.060798 18.627703 -0.000587 0.000047 11 N -0.004468 -0.004320 -0.004525 -0.000587 6.325454 0.462008 12 C 0.002288 0.002213 -0.002545 0.000047 0.462008 5.281208 13 C -0.002557 -0.002539 0.002286 0.000048 0.462043 -0.197098 14 C 0.000664 0.000681 -0.000636 -0.000021 -0.043333 0.452396 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026621 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043328 -0.028788 17 H 0.001950 0.001924 -0.003221 0.000052 -0.026613 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000149 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002342 -0.002412 0.012402 -0.002406 0.012334 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000630 0.001941 0.000671 -0.003257 0.000010 7 Ag -0.002557 0.000664 -0.003246 -0.000635 0.001950 0.000011 8 Ag -0.002539 0.000681 -0.003282 -0.000621 0.001924 0.000009 9 Ag 0.002286 -0.000636 0.001951 0.000657 -0.003221 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462043 -0.043333 -0.026621 -0.043328 -0.026613 -0.035029 12 C -0.197098 0.452396 0.328396 -0.028788 0.006386 -0.076327 13 C 5.281287 -0.028779 0.006385 0.452429 0.328400 -0.076346 14 C -0.028779 5.089208 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482289 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089148 -0.050678 0.527752 17 H 0.328400 -0.000958 -0.000069 -0.050678 0.482338 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005403 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324390 19 20 21 1 Ag 0.002386 0.002381 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000149 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324390 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084407 2 Ag -0.249671 3 Ag 0.025945 4 Ag 0.024949 5 Ag 0.024429 6 Ag 0.022150 7 Ag 0.023130 8 Ag 0.022450 9 Ag 0.022195 10 Ag 0.025103 11 N -0.118685 12 C -0.212093 13 C -0.212239 14 C -0.178828 15 H 0.245399 16 C -0.178799 17 H 0.245359 18 C -0.166428 19 H 0.238580 20 H 0.238573 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084407 2 Ag -0.249671 3 Ag 0.025945 4 Ag 0.024949 5 Ag 0.024429 6 Ag 0.022150 7 Ag 0.023130 8 Ag 0.022450 9 Ag 0.022195 10 Ag 0.025103 11 N -0.118685 12 C 0.033306 13 C 0.033120 14 C 0.059752 15 H 0.000000 16 C 0.059775 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0014 Z= -0.0010 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8997 YY= -226.3549 ZZ= -236.6858 XY= 0.0508 XZ= 0.0375 YZ= 0.0231 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3747 ZZ= -21.7057 XY= 0.0508 XZ= 0.0375 YZ= 0.0231 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9179 YYY= 0.0977 ZZZ= 0.0583 XYY= 64.5357 XXY= 0.0232 XXZ= -0.0052 XZZ= 135.7822 YZZ= 0.0572 YYZ= 0.0096 XYZ= -0.1900 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1987 YYYY= -2406.1754 ZZZZ= -2207.0626 XXXY= 1.0857 XXXZ= 0.8225 YYYX= -0.0721 YYYZ= -0.1639 ZZZX= -0.3240 ZZZY= -0.3318 XXYY= -2540.3518 XXZZ= -3001.1791 YYZZ= -782.6898 XXYZ= 1.2519 YYXZ= -0.0292 ZZXY= -0.1318 N-N= 3.261274339078D+03 E-N=-1.023204222253D+04 KE= 7.865514687451D+02 Exact polarizability: 707.312 -0.079 410.401 -0.052 0.074 377.532 Approx polarizability:1513.025 -0.1301091.856 -0.054 0.2011004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 7 08:05:57 2008, MaxMem= 1009254400 cpu: 33.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 10 IXYZ=2 IStep= 2. Leave Link 106 at Fri Nov 7 08:05:57 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.3632163524 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 7 08:05:58 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Fri Nov 7 08:06:06 2008, MaxMem= 1009254400 cpu: 364.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 7 08:06:06 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Nov 7 08:06:07 2008, MaxMem= 1009254400 cpu: 16.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564655211 DIIS: error= 1.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564655211 IErMin= 1 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=8.70D-05 OVMax= 1.16D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.47D-06 CP: 1.00D+00 E= -1706.29564658698 Delta-E= -0.000000034868 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564658698 IErMin= 2 ErrMin= 2.63D-06 ErrMax= 2.63D-06 EMaxC= 1.00D-01 BMatC= 3.35D-09 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D+00 0.848D+00 Coeff: 0.152D+00 0.848D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.26D-07 MaxDP=2.69D-05 DE=-3.49D-08 OVMax= 2.55D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 8.21D-07 CP: 1.00D+00 9.75D-01 E= -1706.29564658888 Delta-E= -0.000000001898 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564658888 IErMin= 3 ErrMin= 2.11D-06 ErrMax= 2.11D-06 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 3.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.447D+00 0.563D+00 Coeff: -0.102D-01 0.447D+00 0.563D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.89D-07 MaxDP=1.22D-05 DE=-1.90D-09 OVMax= 2.38D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 1.00D+00 1.02D+00 6.58D-01 E= -1706.29564658834 Delta-E= 0.000000000534 Rises=F Damp=F DIIS: error= 4.41D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.29564658888 IErMin= 4 ErrMin= 4.41D-07 ErrMax= 4.41D-07 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 2.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.915D-02 0.228D+00 0.325D+00 0.456D+00 Coeff: -0.915D-02 0.228D+00 0.325D+00 0.456D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.56D-08 MaxDP=2.88D-06 DE= 5.34D-10 OVMax= 7.84D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 6.84D-08 CP: 1.00D+00 1.02D+00 6.75D-01 7.81D-01 E= -1706.29564659075 Delta-E= -0.000000002412 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564659075 IErMin= 5 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 6.14D-12 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-02 0.309D-01 0.643D-01 0.192D+00 0.716D+00 Coeff: -0.234D-02 0.309D-01 0.643D-01 0.192D+00 0.716D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.20D-08 MaxDP=1.05D-06 DE=-2.41D-09 OVMax= 7.07D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.80D-08 CP: 1.00D+00 1.02D+00 6.78D-01 8.43D-01 1.10D+00 E= -1706.29564659166 Delta-E= -0.000000000901 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564659166 IErMin= 5 ErrMin= 1.47D-07 ErrMax= 1.70D-07 EMaxC= 1.00D-01 BMatC= 5.14D-12 BMatP= 6.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-04-0.215D-01-0.132D-01 0.617D-01 0.554D+00 0.419D+00 Coeff: 0.293D-04-0.215D-01-0.132D-01 0.617D-01 0.554D+00 0.419D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=1.01D-06 DE=-9.01D-10 OVMax= 3.17D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.02D+00 6.88D-01 8.74D-01 1.23D+00 CP: 7.77D-01 E= -1706.29564659575 Delta-E= -0.000000004099 Rises=F Damp=F DIIS: error= 2.93D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564659575 IErMin= 7 ErrMin= 2.93D-08 ErrMax= 2.93D-08 EMaxC= 1.00D-01 BMatC= 3.78D-13 BMatP= 5.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-03-0.222D-01-0.250D-01-0.841D-02 0.152D+00 0.232D+00 Coeff-Com: 0.671D+00 Coeff: 0.637D-03-0.222D-01-0.250D-01-0.841D-02 0.152D+00 0.232D+00 Coeff: 0.671D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=3.68D-07 DE=-4.10D-09 OVMax= 2.63D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.51D-09 CP: 1.00D+00 1.02D+00 6.91D-01 9.05D-01 1.30D+00 CP: 9.57D-01 1.02D+00 E= -1706.29564659109 Delta-E= 0.000000004663 Rises=F Damp=F DIIS: error= 2.02D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564659575 IErMin= 8 ErrMin= 2.02D-08 ErrMax= 2.02D-08 EMaxC= 1.00D-01 BMatC= 9.23D-14 BMatP= 3.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-03-0.848D-02-0.111D-01-0.138D-01-0.126D-01 0.426D-01 Coeff-Com: 0.372D+00 0.631D+00 Coeff: 0.363D-03-0.848D-02-0.111D-01-0.138D-01-0.126D-01 0.426D-01 Coeff: 0.372D+00 0.631D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.45D-09 MaxDP=2.73D-07 DE= 4.66D-09 OVMax= 1.39D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.82D-09 CP: 1.00D+00 1.02D+00 6.93D-01 9.16D-01 1.34D+00 CP: 9.78D-01 1.19D+00 1.04D+00 E= -1706.29564659183 Delta-E= -0.000000000739 Rises=F Damp=F DIIS: error= 1.11D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.29564659575 IErMin= 9 ErrMin= 1.11D-08 ErrMax= 1.11D-08 EMaxC= 1.00D-01 BMatC= 4.20D-14 BMatP= 9.23D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-04 0.129D-02 0.772D-03-0.570D-02-0.569D-01-0.504D-01 Coeff-Com: 0.564D-01 0.457D+00 0.597D+00 Coeff: 0.268D-04 0.129D-02 0.772D-03-0.570D-02-0.569D-01-0.504D-01 Coeff: 0.564D-01 0.457D+00 0.597D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.75D-09 MaxDP=1.33D-07 DE=-7.39D-10 OVMax= 7.91D-07 SCF Done: E(RB+HF-LYP) = -1706.29564659 A.U. after 9 cycles Convg = 0.3755D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865515244869D+02 PE=-1.023221915504D+04 EE= 4.478008767611D+03 Leave Link 502 at Fri Nov 7 08:06:33 2008, MaxMem= 1009254400 cpu: 1090.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12032481D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44883840D-01 Leave Link 801 at Fri Nov 7 08:06:33 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.58D+00 Max=9.97D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.25D+02 Max=1.53D+04 LinEq1: Iter= 2 NonCon= 21 RMS=3.09D+02 Max=3.52D+04 LinEq1: Iter= 3 NonCon= 21 RMS=8.50D+03 Max=1.02D+06 LinEq1: Iter= 4 NonCon= 21 RMS=2.66D+04 Max=3.88D+06 LinEq1: Iter= 5 NonCon= 21 RMS=5.42D+04 Max=5.07D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.36D+05 Max=1.48D+07 LinEq1: Iter= 7 NonCon= 21 RMS=2.10D+05 Max=2.67D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.33D+05 Max=1.41D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.56D+05 Max=2.96D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.68D+05 Max=1.01D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.73D+06 Max=4.64D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.10D+07 Max=1.02D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.29D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.54D+07 Max=3.59D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.56D+07 Max=1.22D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.06D+08 Max=2.23D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.27D+08 Max=5.46D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.46D+08 Max=6.56D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.12D+09 Max=7.75D+10 LinEq1: Iter= 20 NonCon= 21 RMS=2.66D+09 Max=4.14D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.03D+09 Max=6.19D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.00D+09 Max=3.65D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.66D+09 Max=6.59D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.11D+10 Max=1.20D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.65D+09 Max=8.89D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.02D+09 Max=2.49D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.07D+09 Max=1.41D+11 LinEq1: Iter= 28 NonCon= 21 RMS=1.95D+09 Max=1.40D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.25D+09 Max=2.47D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.15D+09 Max=1.38D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.31D+09 Max=1.80D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.42D+09 Max=9.00D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.10D+09 Max=7.24D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.10D+09 Max=9.68D+10 LinEq1: Iter= 35 NonCon= 18 RMS=8.27D+08 Max=7.41D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.03D+08 Max=9.06D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.54D+08 Max=5.56D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.81D+08 Max=4.00D+10 LinEq1: Iter= 39 NonCon= 18 RMS=3.76D+08 Max=3.22D+10 LinEq1: Iter= 40 NonCon= 18 RMS=3.57D+08 Max=3.48D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.51D+08 Max=2.43D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.78D+08 Max=1.23D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.91D+07 Max=6.72D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.50D+07 Max=7.06D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.09D+07 Max=4.05D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.69D+07 Max=2.45D+09 LinEq1: Iter= 47 NonCon= 18 RMS=1.98D+07 Max=1.86D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.40D+07 Max=1.22D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.16D+07 Max=1.22D+09 LinEq1: Iter= 50 NonCon= 15 RMS=6.91D+06 Max=4.97D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.85D+06 Max=4.66D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.12D+06 Max=3.23D+08 LinEq1: Iter= 53 NonCon= 14 RMS=3.13D+06 Max=3.90D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.24D+06 Max=1.35D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=8.35D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.13D+05 Max=4.81D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.69D+05 Max=2.12D+07 LinEq1: Iter= 58 NonCon= 11 RMS=2.90D+05 Max=1.39D+07 LinEq1: Iter= 59 NonCon= 11 RMS=1.39D+05 Max=8.56D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.12D+05 Max=6.20D+06 LinEq1: Iter= 61 NonCon= 9 RMS=8.08D+04 Max=6.73D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.92D+04 Max=3.81D+06 LinEq1: Iter= 63 NonCon= 9 RMS=4.51D+04 Max=4.84D+06 LinEq1: Iter= 64 NonCon= 9 RMS=3.59D+04 Max=2.04D+06 LinEq1: Iter= 65 NonCon= 9 RMS=2.48D+04 Max=1.17D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.21D+04 Max=5.52D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.24D+03 Max=2.28D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.79D+03 Max=3.12D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.16D+03 Max=2.45D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.17D+03 Max=1.07D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.23D+02 Max=5.78D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.56D+02 Max=5.18D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.43D+02 Max=2.17D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.52D+01 Max=5.69D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.26D+01 Max=1.69D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.09D+00 Max=7.62D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.42D+00 Max=1.96D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.69D+00 Max=1.25D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.41D-01 Max=3.56D+01 LinEq1: Iter= 80 NonCon= 9 RMS=3.41D-01 Max=1.88D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.64D-01 Max=7.62D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.59D-02 Max=2.68D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.91D-02 Max=1.66D+00 LinEq1: Iter= 84 NonCon= 8 RMS=9.82D-03 Max=9.99D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.09D-03 Max=2.81D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.76D-04 Max=6.43D-02 LinEq1: Iter= 87 NonCon= 6 RMS=3.01D-04 Max=3.01D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.16D-05 Max=6.06D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.73D-05 Max=1.67D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.02D-05 Max=5.98D-04 LinEq1: Iter= 91 NonCon= 6 RMS=3.97D-06 Max=2.84D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.38D-06 Max=7.62D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.39D-07 Max=3.24D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.51D-07 Max=1.09D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.23D-07 Max=5.36D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.14D-08 Max=2.80D-06 LinEq1: Iter= 97 NonCon= 6 RMS=1.70D-08 Max=9.26D-07 LinEq1: Iter= 98 NonCon= 3 RMS=7.56D-09 Max=3.80D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.14D-09 Max=2.46D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.16D-09 Max=7.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707304D+03 2 -0.782373D-01 0.410396D+03 3 -0.358380D-01 0.697160D-01 0.377493D+03 Isotropic polarizability for W= 0.000000 498.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853849D+03 2 -0.117207D+00 0.452895D+03 3 -0.471271D-01 0.663116D-01 0.419231D+03 Isotropic polarizability for W= 0.058042 575.33 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979621D+03 2 -0.157171D+00 0.483347D+03 3 -0.715285D-01 0.628957D-01 0.449248D+03 Isotropic polarizability for W= 0.072323 637.41 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152130D+04 2 -0.510568D+00 0.541487D+03 3 -0.385366D+00 0.518549D-01 0.506805D+03 Isotropic polarizability for W= 0.088645 856.53 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.269089D+05 2 0.110053D+02 0.860930D+03 3 0.419944D+01 0.801723D-01 0.818587D+03 Isotropic polarizability for W= 0.123144 -8409.79 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196690D+03 2 0.259967D+01 0.252298D+04 3 0.133353D+01 0.681507D+00 0.191265D+04 Isotropic polarizability for W= 0.140195 1412.98 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645407D+03 2 0.263616D+01 -0.138714D+04 3 0.122062D+00 -0.141220D+01 -0.515094D+03 Isotropic polarizability for W= 0.154452 -849.21 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707304D+03-0.782373D-01-0.358380D-01 2-0.782373D-01 0.410396D+03 0.697160D-01 3-0.358380D-01 0.697160D-01 0.377493D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853849D+03-0.117207D+00-0.471271D-01 2-0.117207D+00 0.452895D+03 0.663116D-01 3-0.471271D-01 0.663116D-01 0.419231D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979621D+03-0.157171D+00-0.715285D-01 2-0.157171D+00 0.483347D+03 0.628957D-01 3-0.715285D-01 0.628957D-01 0.449248D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152130D+04-0.510568D+00-0.385366D+00 2-0.510568D+00 0.541487D+03 0.518549D-01 3-0.385366D+00 0.518549D-01 0.506805D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.269089D+05 0.110053D+02 0.419944D+01 2 0.110053D+02 0.860930D+03 0.801723D-01 3 0.419944D+01 0.801723D-01 0.818587D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196690D+03 0.259967D+01 0.133353D+01 2 0.259967D+01 0.252298D+04 0.681507D+00 3 0.133353D+01 0.681507D+00 0.191265D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645407D+03 0.263616D+01 0.122062D+00 2 0.263616D+01-0.138714D+04-0.141220D+01 3 0.122062D+00-0.141220D+01-0.515094D+03 Leave Link 1002 at Fri Nov 7 09:29:09 2008, MaxMem= 1009254400 cpu: 240234.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60173 -3.60166 -3.60151 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57532 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24178 -2.24173 -2.24109 -2.24072 Alpha occ. eigenvalues -- -2.24032 -2.24028 -2.23995 -2.23966 -2.23942 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23908 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23862 -2.23854 -2.23843 -2.23835 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21392 -2.21259 Alpha occ. eigenvalues -- -2.21257 -0.98558 -0.84017 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36735 -0.36614 Alpha occ. eigenvalues -- -0.36563 -0.36450 -0.36194 -0.36003 -0.36000 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35490 -0.35441 -0.35394 Alpha occ. eigenvalues -- -0.35121 -0.35112 -0.34353 -0.34335 -0.33876 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33418 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33243 -0.32919 -0.32825 -0.32747 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31256 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30916 -0.30898 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29903 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29361 -0.29356 -0.29300 -0.29039 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21901 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07544 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00689 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.02000 0.02016 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07149 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08365 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09779 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10971 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12300 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16215 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21251 0.21330 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25631 Alpha virt. eigenvalues -- 0.25766 0.26112 0.27197 0.27487 0.28512 Alpha virt. eigenvalues -- 0.28703 0.30056 0.30099 0.30795 0.31647 Alpha virt. eigenvalues -- 0.32062 0.32973 0.34497 0.34797 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37029 0.37685 0.38980 0.40923 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45501 0.47382 Alpha virt. eigenvalues -- 0.53070 0.54772 0.55199 0.56759 0.56990 Alpha virt. eigenvalues -- 0.57156 0.57401 0.57995 0.58722 0.58769 Alpha virt. eigenvalues -- 0.59857 0.61018 0.62723 0.63452 0.66780 Alpha virt. eigenvalues -- 0.67063 0.67368 0.67412 0.67481 0.67745 Alpha virt. eigenvalues -- 0.67891 0.68723 0.71429 0.72310 0.72706 Alpha virt. eigenvalues -- 0.73499 0.74235 0.74253 0.74978 0.76636 Alpha virt. eigenvalues -- 0.76660 0.76733 0.79799 0.82919 0.86143 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89610 0.90363 0.92015 Alpha virt. eigenvalues -- 0.92938 0.94188 0.94373 0.94879 0.94953 Alpha virt. eigenvalues -- 1.00593 1.00664 1.03043 1.04128 1.04561 Alpha virt. eigenvalues -- 1.06307 1.06545 1.08512 1.08748 1.08947 Alpha virt. eigenvalues -- 1.09582 1.12233 1.12380 1.12988 1.13200 Alpha virt. eigenvalues -- 1.13332 1.14221 1.19710 1.20954 1.21193 Alpha virt. eigenvalues -- 1.38338 1.45151 1.51874 1.59131 1.65565 Alpha virt. eigenvalues -- 1.67164 1.82795 1.83357 2.60536 2.81338 Alpha virt. eigenvalues -- 2.83602 3.42097 3.92869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658783 -0.008758 -0.001494 -0.001597 0.002783 0.089881 2 Ag -0.008758 18.957023 0.086091 0.085712 0.075609 -0.005507 3 Ag -0.001494 0.086091 18.628828 0.016870 0.051544 0.057911 4 Ag -0.001597 0.085712 0.016870 18.629670 0.051945 0.012739 5 Ag 0.002783 0.075609 0.051544 0.051945 18.628178 0.060969 6 Ag 0.089881 -0.005507 0.057911 0.012739 0.060969 18.632468 7 Ag 0.090144 -0.005404 0.012765 0.057730 0.060725 0.047969 8 Ag 0.089856 -0.005436 0.012775 0.058000 0.013086 0.017426 9 Ag 0.089876 -0.005640 0.057885 0.012732 0.013069 0.056935 10 Ag 0.002850 0.075929 0.051215 0.051509 0.018002 0.013104 11 N 0.055470 0.000022 0.000365 0.000376 -0.000586 -0.004410 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000022 -0.000298 0.000050 0.001940 16 C -0.002405 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003258 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090144 0.089856 0.089876 0.002850 0.055470 -0.002352 2 Ag -0.005404 -0.005436 -0.005640 0.075929 0.000022 0.000002 3 Ag 0.012765 0.012775 0.057885 0.051215 0.000365 -0.000060 4 Ag 0.057730 0.058000 0.012732 0.051509 0.000376 -0.000124 5 Ag 0.060725 0.013086 0.013069 0.018002 -0.000586 0.000049 6 Ag 0.047969 0.017426 0.056935 0.013104 -0.004410 -0.002534 7 Ag 18.631952 0.056647 0.017357 0.013121 -0.004467 0.002288 8 Ag 0.056647 18.632357 0.048252 0.060757 -0.004326 0.002214 9 Ag 0.017357 0.048252 18.632852 0.060763 -0.004525 -0.002545 10 Ag 0.013121 0.060757 0.060763 18.627706 -0.000589 0.000047 11 N -0.004467 -0.004326 -0.004525 -0.000589 6.325454 0.462010 12 C 0.002288 0.002214 -0.002545 0.000047 0.462010 5.281208 13 C -0.002557 -0.002540 0.002285 0.000048 0.462043 -0.197098 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003247 -0.003281 0.001951 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043328 -0.028788 17 H 0.001950 0.001925 -0.003220 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076328 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002405 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000050 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001940 0.000671 -0.003258 0.000009 7 Ag -0.002557 0.000664 -0.003247 -0.000635 0.001950 0.000011 8 Ag -0.002540 0.000681 -0.003281 -0.000621 0.001925 0.000009 9 Ag 0.002285 -0.000635 0.001951 0.000657 -0.003220 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462043 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197098 0.452396 0.328396 -0.028788 0.006386 -0.076328 13 C 5.281286 -0.028779 0.006385 0.452429 0.328400 -0.076346 14 C -0.028779 5.089208 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482288 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089149 -0.050679 0.527752 17 H 0.328400 -0.000958 -0.000069 -0.050679 0.482341 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005404 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324390 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324390 19 H 0.473478 -0.000076 -0.001647 20 H -0.000076 0.473490 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249642 3 Ag 0.025696 4 Ag 0.024770 5 Ag 0.024525 6 Ag 0.022241 7 Ag 0.023142 8 Ag 0.022373 9 Ag 0.022094 10 Ag 0.025482 11 N -0.118684 12 C -0.212092 13 C -0.212239 14 C -0.178828 15 H 0.245400 16 C -0.178799 17 H 0.245357 18 C -0.166428 19 H 0.238580 20 H 0.238573 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249642 3 Ag 0.025696 4 Ag 0.024770 5 Ag 0.024525 6 Ag 0.022241 7 Ag 0.023142 8 Ag 0.022373 9 Ag 0.022094 10 Ag 0.025482 11 N -0.118684 12 C 0.033308 13 C 0.033117 14 C 0.059752 15 H 0.000000 16 C 0.059774 17 H 0.000000 18 C 0.076460 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.6545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6221 Y= -0.0018 Z= -0.0004 Tot= 9.6221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8974 YY= -226.3533 ZZ= -236.6901 XY= 0.0516 XZ= 0.0436 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0829 YY= -11.3731 ZZ= -21.7098 XY= 0.0516 XZ= 0.0436 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.8932 YYY= 0.0405 ZZZ= 0.0049 XYY= 64.5368 XXY= 0.0004 XXZ= -0.0111 XZZ= 135.7721 YZZ= 0.0324 YYZ= -0.0089 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1053 YYYY= -2406.1562 ZZZZ= -2206.6406 XXXY= 0.9700 XXXZ= 0.7797 YYYX= -0.1763 YYYZ= -0.0372 ZZZX= -0.3801 ZZZY= -0.2146 XXYY= -2540.3435 XXZZ= -3001.1323 YYZZ= -782.6077 XXYZ= 1.2820 YYXZ= -0.0575 ZZXY= -0.1616 N-N= 3.261363216352D+03 E-N=-1.023221915267D+04 KE= 7.865515244869D+02 Exact polarizability: 707.304 -0.078 410.396 -0.036 0.070 377.493 Approx polarizability:1513.029 -0.1231091.845 0.031 0.1811004.187 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 7 09:29:11 2008, MaxMem= 1009254400 cpu: 35.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 10 IXYZ=3 IStep= 1. Leave Link 106 at Fri Nov 7 09:29:11 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.1857949396 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 7 09:29:11 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Fri Nov 7 09:29:19 2008, MaxMem= 1009254400 cpu: 261.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 7 09:29:19 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Nov 7 09:29:20 2008, MaxMem= 1009254400 cpu: 11.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564678636 DIIS: error= 1.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564678636 IErMin= 1 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=8.70D-05 OVMax= 1.16D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.47D-06 CP: 1.00D+00 E= -1706.29564682492 Delta-E= -0.000000038561 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564682492 IErMin= 2 ErrMin= 2.64D-06 ErrMax= 2.64D-06 EMaxC= 1.00D-01 BMatC= 3.35D-09 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D+00 0.848D+00 Coeff: 0.152D+00 0.848D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.22D-07 MaxDP=2.68D-05 DE=-3.86D-08 OVMax= 2.55D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 8.18D-07 CP: 1.00D+00 9.75D-01 E= -1706.29564682655 Delta-E= -0.000000001633 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564682655 IErMin= 3 ErrMin= 2.12D-06 ErrMax= 2.12D-06 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 3.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.447D+00 0.563D+00 Coeff: -0.102D-01 0.447D+00 0.563D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.86D-07 MaxDP=1.20D-05 DE=-1.63D-09 OVMax= 2.39D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.25D-07 CP: 1.00D+00 1.02D+00 6.61D-01 E= -1706.29564683193 Delta-E= -0.000000005381 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564683193 IErMin= 4 ErrMin= 4.45D-07 ErrMax= 4.45D-07 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 2.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.915D-02 0.226D+00 0.323D+00 0.460D+00 Coeff: -0.915D-02 0.226D+00 0.323D+00 0.460D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.45D-08 MaxDP=3.04D-06 DE=-5.38D-09 OVMax= 7.87D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 6.78D-08 CP: 1.00D+00 1.02D+00 6.75D-01 7.82D-01 E= -1706.29564683006 Delta-E= 0.000000001874 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.29564683193 IErMin= 5 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 4.96D-12 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-02 0.172D-01 0.455D-01 0.171D+00 0.768D+00 Coeff: -0.179D-02 0.172D-01 0.455D-01 0.171D+00 0.768D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=1.35D-06 DE= 1.87D-09 OVMax= 7.33D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.28D-08 CP: 1.00D+00 1.02D+00 6.81D-01 8.48D-01 1.17D+00 E= -1706.29564682820 Delta-E= 0.000000001864 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -1706.29564683193 IErMin= 5 ErrMin= 1.15D-07 ErrMax= 1.45D-07 EMaxC= 1.00D-01 BMatC= 3.52D-12 BMatP= 4.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.877D-04-0.224D-01-0.149D-01 0.576D-01 0.553D+00 0.427D+00 Coeff: 0.877D-04-0.224D-01-0.149D-01 0.576D-01 0.553D+00 0.427D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=8.19D-07 DE= 1.86D-09 OVMax= 2.70D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 1.02D+00 6.89D-01 8.78D-01 1.26D+00 CP: 8.90D-01 E= -1706.29564682407 Delta-E= 0.000000004128 Rises=F Damp=F DIIS: error= 3.40D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 4 EnMin= -1706.29564683193 IErMin= 7 ErrMin= 3.40D-08 ErrMax= 3.40D-08 EMaxC= 1.00D-01 BMatC= 4.17D-13 BMatP= 3.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.642D-03-0.220D-01-0.248D-01-0.880D-02 0.155D+00 0.266D+00 Coeff-Com: 0.634D+00 Coeff: 0.642D-03-0.220D-01-0.248D-01-0.880D-02 0.155D+00 0.266D+00 Coeff: 0.634D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=3.46D-07 DE= 4.13D-09 OVMax= 2.55D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.52D-09 CP: 1.00D+00 1.02D+00 6.93D-01 9.07D-01 1.33D+00 CP: 1.08D+00 9.47D-01 E= -1706.29564682874 Delta-E= -0.000000004669 Rises=F Damp=F DIIS: error= 1.94D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 4 EnMin= -1706.29564683193 IErMin= 8 ErrMin= 1.94D-08 ErrMax= 1.94D-08 EMaxC= 1.00D-01 BMatC= 9.44D-14 BMatP= 4.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-03-0.803D-02-0.105D-01-0.140D-01-0.177D-01 0.544D-01 Coeff-Com: 0.362D+00 0.633D+00 Coeff: 0.349D-03-0.803D-02-0.105D-01-0.140D-01-0.177D-01 0.544D-01 Coeff: 0.362D+00 0.633D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.44D-09 MaxDP=2.82D-07 DE=-4.67D-09 OVMax= 1.38D-06 SCF Done: E(RB+HF-LYP) = -1706.29564683 A.U. after 8 cycles Convg = 0.6442D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514131218D+02 PE=-1.023186596369D+04 EE= 4.477833108805D+03 Leave Link 502 at Fri Nov 7 09:29:45 2008, MaxMem= 1009254400 cpu: 971.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031265D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44881894D-01 Leave Link 801 at Fri Nov 7 09:29:45 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=1.00D+03 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.03D+02 Max=1.38D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.67D+02 Max=2.47D+04 LinEq1: Iter= 3 NonCon= 21 RMS=6.20D+03 Max=8.90D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.17D+04 Max=3.15D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.51D+04 Max=5.27D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.12D+05 Max=1.23D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.75D+05 Max=2.23D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.28D+05 Max=1.09D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.70D+05 Max=3.15D+07 LinEq1: Iter= 10 NonCon= 21 RMS=9.14D+05 Max=1.06D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.88D+06 Max=4.89D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.14D+07 Max=1.05D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.37D+07 Max=2.33D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.72D+07 Max=3.73D+09 LinEq1: Iter= 15 NonCon= 21 RMS=8.31D+07 Max=1.13D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.09D+08 Max=2.29D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.08D+08 Max=3.89D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.01D+08 Max=7.96D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.03D+09 Max=6.49D+10 LinEq1: Iter= 20 NonCon= 21 RMS=1.58D+09 Max=1.81D+11 LinEq1: Iter= 21 NonCon= 21 RMS=5.08D+09 Max=7.82D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.18D+09 Max=3.84D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.52D+09 Max=6.12D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.05D+10 Max=1.32D+12 LinEq1: Iter= 25 NonCon= 21 RMS=8.08D+09 Max=9.31D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.20D+09 Max=2.63D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.20D+09 Max=1.49D+11 LinEq1: Iter= 28 NonCon= 20 RMS=2.07D+09 Max=1.22D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.33D+09 Max=2.90D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.26D+09 Max=1.74D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.46D+09 Max=1.62D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.53D+09 Max=9.38D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.20D+09 Max=8.06D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.19D+09 Max=9.15D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.51D+08 Max=7.70D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.79D+08 Max=9.88D+10 LinEq1: Iter= 37 NonCon= 18 RMS=8.07D+08 Max=6.01D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.05D+08 Max=2.34D+10 LinEq1: Iter= 39 NonCon= 18 RMS=3.13D+08 Max=2.80D+10 LinEq1: Iter= 40 NonCon= 18 RMS=3.04D+08 Max=2.56D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.03D+08 Max=1.84D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.38D+08 Max=1.32D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.85D+07 Max=5.31D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.40D+07 Max=4.57D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.87D+07 Max=3.59D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.87D+07 Max=2.44D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.00D+07 Max=2.14D+09 LinEq1: Iter= 48 NonCon= 17 RMS=1.47D+07 Max=1.27D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.18D+07 Max=1.28D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.33D+06 Max=5.32D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.89D+06 Max=3.71D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.31D+06 Max=2.24D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.74D+06 Max=3.19D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.11D+06 Max=1.46D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.20D+06 Max=6.01D+07 LinEq1: Iter= 56 NonCon= 12 RMS=9.01D+05 Max=5.35D+07 LinEq1: Iter= 57 NonCon= 12 RMS=5.16D+05 Max=2.51D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.55D+05 Max=1.78D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.48D+05 Max=9.27D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.31D+05 Max=7.93D+06 LinEq1: Iter= 61 NonCon= 9 RMS=7.14D+04 Max=3.67D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.41D+04 Max=2.71D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.59D+04 Max=1.59D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.58D+04 Max=2.54D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.79D+04 Max=1.66D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.19D+04 Max=7.99D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.72D+03 Max=2.50D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.42D+03 Max=2.62D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.07D+03 Max=2.56D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.24D+03 Max=1.16D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.53D+02 Max=5.51D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.75D+02 Max=5.37D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.50D+02 Max=2.23D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.63D+01 Max=4.35D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.60D+01 Max=1.68D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.87D+00 Max=8.53D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.63D+00 Max=2.14D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.59D+00 Max=1.63D+02 LinEq1: Iter= 79 NonCon= 9 RMS=8.04D-01 Max=4.70D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.88D-01 Max=1.81D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.26D-01 Max=8.53D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.57D-02 Max=2.73D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.51D-02 Max=1.56D+00 LinEq1: Iter= 84 NonCon= 9 RMS=7.14D-03 Max=7.09D-01 LinEq1: Iter= 85 NonCon= 6 RMS=2.16D-03 Max=1.45D-01 LinEq1: Iter= 86 NonCon= 6 RMS=7.63D-04 Max=5.36D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.77D-04 Max=3.31D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.55D-05 Max=5.70D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.55D-05 Max=1.49D-03 LinEq1: Iter= 90 NonCon= 6 RMS=9.90D-06 Max=5.25D-04 LinEq1: Iter= 91 NonCon= 6 RMS=3.85D-06 Max=2.77D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.35D-06 Max=7.61D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.99D-07 Max=5.16D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.98D-07 Max=1.43D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.08D-07 Max=4.51D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.61D-08 Max=3.11D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.50D-08 Max=1.01D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.00D-09 Max=4.13D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.37D-09 Max=2.12D-07 LinEq1: Iter=100 NonCon= 0 RMS=9.82D-10 Max=4.60D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707319D+03 2 -0.782766D-01 0.410407D+03 3 -0.679177D-01 0.698173D-01 0.377571D+03 Isotropic polarizability for W= 0.000000 498.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853856D+03 2 -0.117239D+00 0.452908D+03 3 -0.886122D-01 0.664324D-01 0.419329D+03 Isotropic polarizability for W= 0.058042 575.36 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979682D+03 2 -0.157253D+00 0.483361D+03 3 -0.121704D+00 0.630492D-01 0.449361D+03 Isotropic polarizability for W= 0.072323 637.47 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152186D+04 2 -0.510922D+00 0.541502D+03 3 -0.300712D+00 0.517578D-01 0.506961D+03 Isotropic polarizability for W= 0.088645 856.78 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.266940D+05 2 0.109214D+02 0.860944D+03 3 0.848386D+01 0.791658D-01 0.818856D+03 Isotropic polarizability for W= 0.123144 -8338.05 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.195702D+03 2 0.259995D+01 0.252301D+04 3 0.101566D+01 0.685265D+00 0.191527D+04 Isotropic polarizability for W= 0.140195 1414.19 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644468D+03 2 0.262595D+01 -0.138754D+04 3 -0.112375D+00 -0.141132D+01 -0.510851D+03 Isotropic polarizability for W= 0.154452 -847.62 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707319D+03-0.782766D-01-0.679177D-01 2-0.782766D-01 0.410407D+03 0.698173D-01 3-0.679177D-01 0.698173D-01 0.377571D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853856D+03-0.117239D+00-0.886122D-01 2-0.117239D+00 0.452908D+03 0.664324D-01 3-0.886122D-01 0.664324D-01 0.419329D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979682D+03-0.157253D+00-0.121704D+00 2-0.157253D+00 0.483361D+03 0.630492D-01 3-0.121704D+00 0.630492D-01 0.449361D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152186D+04-0.510922D+00-0.300712D+00 2-0.510922D+00 0.541502D+03 0.517578D-01 3-0.300712D+00 0.517578D-01 0.506961D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.266940D+05 0.109214D+02 0.848386D+01 2 0.109214D+02 0.860944D+03 0.791658D-01 3 0.848386D+01 0.791658D-01 0.818856D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.195702D+03 0.259995D+01 0.101566D+01 2 0.259995D+01 0.252301D+04 0.685265D+00 3 0.101566D+01 0.685265D+00 0.191527D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644468D+03 0.262595D+01-0.112375D+00 2 0.262595D+01-0.138754D+04-0.141132D+01 3-0.112375D+00-0.141132D+01-0.510851D+03 Leave Link 1002 at Fri Nov 7 10:54:01 2008, MaxMem= 1009254400 cpu: 242575.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60171 -3.60164 -3.60149 -3.60143 -3.58410 Alpha occ. eigenvalues -- -3.57529 -2.24284 -2.24225 -2.24224 -2.24223 Alpha occ. eigenvalues -- -2.24214 -2.24176 -2.24171 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24027 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23899 -2.23895 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23853 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21389 -2.21257 Alpha occ. eigenvalues -- -2.21254 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36733 -0.36612 Alpha occ. eigenvalues -- -0.36563 -0.36445 -0.36189 -0.36002 -0.35998 Alpha occ. eigenvalues -- -0.35596 -0.35493 -0.35488 -0.35437 -0.35391 Alpha occ. eigenvalues -- -0.35119 -0.35110 -0.34352 -0.34331 -0.33874 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33416 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32916 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31727 -0.31674 -0.31253 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30914 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30211 -0.30117 Alpha occ. eigenvalues -- -0.30044 -0.29909 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29298 -0.29038 -0.28949 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21899 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08915 -0.08870 -0.07547 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00891 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00687 0.01462 0.01524 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02013 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05048 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07147 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09938 0.10016 0.10045 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10943 0.10967 0.11652 Alpha virt. eigenvalues -- 0.11793 0.12094 0.12163 0.12188 0.12297 Alpha virt. eigenvalues -- 0.13650 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21247 0.21328 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23984 0.24624 0.25628 Alpha virt. eigenvalues -- 0.25761 0.26110 0.27193 0.27482 0.28512 Alpha virt. eigenvalues -- 0.28700 0.30050 0.30095 0.30796 0.31645 Alpha virt. eigenvalues -- 0.32060 0.32973 0.34497 0.34791 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38979 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45499 0.47381 Alpha virt. eigenvalues -- 0.53075 0.54770 0.55199 0.56761 0.56988 Alpha virt. eigenvalues -- 0.57155 0.57399 0.57994 0.58712 0.58771 Alpha virt. eigenvalues -- 0.59851 0.61045 0.62723 0.63450 0.66776 Alpha virt. eigenvalues -- 0.67062 0.67369 0.67417 0.67460 0.67745 Alpha virt. eigenvalues -- 0.67888 0.68722 0.71431 0.72305 0.72706 Alpha virt. eigenvalues -- 0.73491 0.74235 0.74251 0.74975 0.76641 Alpha virt. eigenvalues -- 0.76654 0.76727 0.79799 0.82918 0.86136 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90358 0.92014 Alpha virt. eigenvalues -- 0.92930 0.94180 0.94374 0.94880 0.94949 Alpha virt. eigenvalues -- 1.00589 1.00656 1.03043 1.04119 1.04562 Alpha virt. eigenvalues -- 1.06304 1.06545 1.08502 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09602 1.12233 1.12377 1.12993 1.13200 Alpha virt. eigenvalues -- 1.13330 1.14214 1.19710 1.20964 1.21191 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51891 1.58975 1.65571 Alpha virt. eigenvalues -- 1.67167 1.82798 1.83382 2.60546 2.81344 Alpha virt. eigenvalues -- 2.83650 3.41983 3.92837 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658816 -0.008755 -0.001488 -0.001591 0.002805 0.089884 2 Ag -0.008755 18.957076 0.086088 0.085708 0.075597 -0.005531 3 Ag -0.001488 0.086088 18.628537 0.016796 0.051456 0.057865 4 Ag -0.001591 0.085708 0.016796 18.629379 0.051857 0.012724 5 Ag 0.002805 0.075597 0.051456 0.051857 18.628305 0.061045 6 Ag 0.089884 -0.005531 0.057865 0.012724 0.061045 18.632579 7 Ag 0.090147 -0.005428 0.012751 0.057686 0.060801 0.047972 8 Ag 0.089840 -0.005443 0.012740 0.057931 0.013086 0.017428 9 Ag 0.089860 -0.005647 0.057816 0.012698 0.013068 0.056954 10 Ag 0.002808 0.076011 0.051402 0.051695 0.018082 0.013076 11 N 0.055468 0.000022 0.000365 0.000376 -0.000587 -0.004414 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012334 -0.000001 -0.000295 -0.000022 0.000048 -0.003256 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090147 0.089840 0.089860 0.002808 0.055468 -0.002352 2 Ag -0.005428 -0.005443 -0.005647 0.076011 0.000022 0.000002 3 Ag 0.012751 0.012740 0.057816 0.051402 0.000365 -0.000060 4 Ag 0.057686 0.057931 0.012698 0.051695 0.000376 -0.000124 5 Ag 0.060801 0.013086 0.013068 0.018082 -0.000587 0.000049 6 Ag 0.047972 0.017428 0.056954 0.013076 -0.004414 -0.002533 7 Ag 18.632062 0.056667 0.017359 0.013094 -0.004472 0.002287 8 Ag 0.056667 18.632241 0.048133 0.060917 -0.004320 0.002214 9 Ag 0.017359 0.048133 18.632736 0.060923 -0.004519 -0.002545 10 Ag 0.013094 0.060917 0.060923 18.627700 -0.000585 0.000047 11 N -0.004472 -0.004320 -0.004519 -0.000585 6.325454 0.462009 12 C 0.002287 0.002214 -0.002545 0.000047 0.462009 5.281209 13 C -0.002557 -0.002540 0.002285 0.000048 0.462042 -0.197097 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003245 -0.003283 0.001950 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043328 -0.028788 17 H 0.001951 0.001924 -0.003222 0.000051 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012334 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001941 0.000670 -0.003256 0.000010 7 Ag -0.002557 0.000664 -0.003245 -0.000635 0.001951 0.000011 8 Ag -0.002540 0.000681 -0.003283 -0.000621 0.001924 0.000009 9 Ag 0.002285 -0.000635 0.001950 0.000657 -0.003222 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000051 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197097 0.452396 0.328396 -0.028788 0.006386 -0.076327 13 C 5.281287 -0.028779 0.006385 0.452429 0.328401 -0.076346 14 C -0.028779 5.089207 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482286 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089148 -0.050678 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050678 0.482339 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005403 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476901 Mulliken atomic charges: 1 1 Ag -0.084407 2 Ag -0.249700 3 Ag 0.026123 4 Ag 0.025196 5 Ag 0.024333 6 Ag 0.022138 7 Ag 0.023039 8 Ag 0.022550 9 Ag 0.022270 10 Ag 0.024727 11 N -0.118686 12 C -0.212092 13 C -0.212239 14 C -0.178828 15 H 0.245401 16 C -0.178799 17 H 0.245358 18 C -0.166428 19 H 0.238580 20 H 0.238574 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084407 2 Ag -0.249700 3 Ag 0.026123 4 Ag 0.025196 5 Ag 0.024333 6 Ag 0.022138 7 Ag 0.023039 8 Ag 0.022550 9 Ag 0.022270 10 Ag 0.024727 11 N -0.118686 12 C 0.033309 13 C 0.033118 14 C 0.059753 15 H 0.000000 16 C 0.059775 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12543.1969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6231 Y= -0.0018 Z= -0.0016 Tot= 9.6231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9019 YY= -226.3564 ZZ= -236.6816 XY= 0.0516 XZ= 0.0315 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0781 YY= -11.3764 ZZ= -21.7016 XY= 0.0516 XZ= 0.0315 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9428 YYY= 0.0405 ZZZ= 0.1117 XYY= 64.5347 XXY= 0.0004 XXZ= 0.0009 XZZ= 135.7922 YZZ= 0.0324 YYZ= 0.0280 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.2900 YYYY= -2406.1923 ZZZZ= -2207.4851 XXXY= 0.9700 XXXZ= 0.8654 YYYX= -0.1763 YYYZ= -0.0375 ZZZX= -0.2678 ZZZY= -0.2148 XXYY= -2540.3597 XXZZ= -3001.2261 YYZZ= -782.7716 XXYZ= 1.2820 YYXZ= -0.0007 ZZXY= -0.1617 N-N= 3.261185794940D+03 E-N=-1.023186595325D+04 KE= 7.865514131218D+02 Exact polarizability: 707.319 -0.078 410.407 -0.068 0.070 377.571 Approx polarizability:1513.021 -0.1231091.867 -0.140 0.1821004.421 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 7 10:54:03 2008, MaxMem= 1009254400 cpu: 39.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 10 IXYZ=3 IStep= 2. Leave Link 106 at Fri Nov 7 10:54:03 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2790582977 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 7 10:54:04 2008, MaxMem= 1009254400 cpu: 4.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Fri Nov 7 10:54:10 2008, MaxMem= 1009254400 cpu: 210.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 7 10:54:11 2008, MaxMem= 1009254400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Nov 7 10:54:12 2008, MaxMem= 1009254400 cpu: 13.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564554673 DIIS: error= 3.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564554673 IErMin= 1 ErrMin= 3.54D-05 ErrMax= 3.54D-05 EMaxC= 1.00D-01 BMatC= 2.79D-07 BMatP= 2.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.19D-06 MaxDP=4.40D-04 OVMax= 1.59D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.18D-06 CP: 1.00D+00 E= -1706.29564600641 Delta-E= -0.000000459680 Rises=F Damp=F DIIS: error= 2.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564600641 IErMin= 2 ErrMin= 2.83D-05 ErrMax= 2.83D-05 EMaxC= 1.00D-01 BMatC= 7.76D-08 BMatP= 2.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D+00 0.732D+00 Coeff: 0.268D+00 0.732D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=1.99D-04 DE=-4.60D-07 OVMax= 1.86D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.56D-06 CP: 1.00D+00 1.01D+00 E= -1706.29564593511 Delta-E= 0.000000071303 Rises=F Damp=F DIIS: error= 4.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564600641 IErMin= 2 ErrMin= 2.83D-05 ErrMax= 4.11D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 7.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.947D-02 0.571D+00 0.439D+00 Coeff: -0.947D-02 0.571D+00 0.439D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=1.19D-04 DE= 7.13D-08 OVMax= 1.64D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.97D-07 CP: 1.00D+00 1.01D+00 2.55D-01 E= -1706.29564607722 Delta-E= -0.000000142110 Rises=F Damp=F DIIS: error= 5.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564607722 IErMin= 4 ErrMin= 5.24D-06 ErrMax= 5.24D-06 EMaxC= 1.00D-01 BMatC= 4.27D-09 BMatP= 7.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-01 0.283D+00 0.269D+00 0.466D+00 Coeff: -0.173D-01 0.283D+00 0.269D+00 0.466D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.63D-07 MaxDP=3.60D-05 DE=-1.42D-07 OVMax= 6.03D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.97D-07 CP: 1.00D+00 1.01D+00 4.21D-01 3.83D-01 E= -1706.29564608340 Delta-E= -0.000000006180 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564608340 IErMin= 5 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 9.10D-10 BMatP= 4.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.117D+00 0.135D+00 0.344D+00 0.414D+00 Coeff: -0.103D-01 0.117D+00 0.135D+00 0.344D+00 0.414D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=1.38D-05 DE=-6.18D-09 OVMax= 2.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.13D-08 CP: 1.00D+00 1.02D+00 3.83D-01 5.70D-01 5.00D-01 E= -1706.29564608468 Delta-E= -0.000000001285 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564608468 IErMin= 6 ErrMin= 3.76D-07 ErrMax= 3.76D-07 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 9.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-02 0.136D-01 0.309D-01 0.116D+00 0.204D+00 0.638D+00 Coeff: -0.260D-02 0.136D-01 0.309D-01 0.116D+00 0.204D+00 0.638D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=1.71D-06 DE=-1.29D-09 OVMax= 2.48D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.59D-08 CP: 1.00D+00 1.02D+00 3.91D-01 5.64D-01 5.26D-01 CP: 7.62D-01 E= -1706.29564608956 Delta-E= -0.000000004875 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564608956 IErMin= 7 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 2.31D-12 BMatP= 3.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-03 0.343D-03 0.732D-02 0.374D-01 0.743D-01 0.292D+00 Coeff-Com: 0.590D+00 Coeff: -0.615D-03 0.343D-03 0.732D-02 0.374D-01 0.743D-01 0.292D+00 Coeff: 0.590D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=6.12D-07 DE=-4.87D-09 OVMax= 7.97D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 8.00D-09 CP: 1.00D+00 1.02D+00 3.91D-01 5.69D-01 5.26D-01 CP: 7.94D-01 7.62D-01 E= -1706.29564608419 Delta-E= 0.000000005372 Rises=F Damp=F DIIS: error= 4.44D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564608956 IErMin= 8 ErrMin= 4.44D-08 ErrMax= 4.44D-08 EMaxC= 1.00D-01 BMatC= 3.62D-13 BMatP= 2.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-04-0.160D-02-0.601D-03 0.330D-02 0.106D-01 0.538D-01 Coeff-Com: 0.311D+00 0.623D+00 Coeff: 0.279D-04-0.160D-02-0.601D-03 0.330D-02 0.106D-01 0.538D-01 Coeff: 0.311D+00 0.623D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.46D-09 MaxDP=1.33D-07 DE= 5.37D-09 OVMax= 2.83D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 2.60D-09 CP: 1.00D+00 1.02D+00 3.90D-01 5.69D-01 5.30D-01 CP: 7.85D-01 8.19D-01 7.07D-01 E= -1706.29564608701 Delta-E= -0.000000002819 Rises=F Damp=F DIIS: error= 9.44D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.29564608956 IErMin= 9 ErrMin= 9.44D-09 ErrMax= 9.44D-09 EMaxC= 1.00D-01 BMatC= 1.63D-14 BMatP= 3.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-04-0.788D-03-0.715D-03-0.703D-03 0.276D-03 0.591D-02 Coeff-Com: 0.110D+00 0.282D+00 0.604D+00 Coeff: 0.452D-04-0.788D-03-0.715D-03-0.703D-03 0.276D-03 0.591D-02 Coeff: 0.110D+00 0.282D+00 0.604D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.29D-09 MaxDP=7.08D-08 DE=-2.82D-09 OVMax= 6.72D-08 SCF Done: E(RB+HF-LYP) = -1706.29564609 A.U. after 9 cycles Convg = 0.1288D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865492272097D+02 PE=-1.023205092804D+04 EE= 4.477926996449D+03 Leave Link 502 at Fri Nov 7 10:54:38 2008, MaxMem= 1009254400 cpu: 1175.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12020916D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44872954D-01 Leave Link 801 at Fri Nov 7 10:54:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.61D+00 Max=1.01D+03 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.07D+02 Max=1.40D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.65D+02 Max=2.54D+04 LinEq1: Iter= 3 NonCon= 21 RMS=6.48D+03 Max=9.07D+05 LinEq1: Iter= 4 NonCon= 21 RMS=1.92D+04 Max=2.77D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.27D+04 Max=5.65D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D+05 Max=1.18D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.70D+05 Max=2.14D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.32D+05 Max=1.00D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.89D+05 Max=3.59D+07 LinEq1: Iter= 10 NonCon= 21 RMS=9.79D+05 Max=1.12D+08 LinEq1: Iter= 11 NonCon= 21 RMS=4.05D+06 Max=5.31D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.18D+07 Max=1.09D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.44D+07 Max=2.60D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.91D+07 Max=3.81D+09 LinEq1: Iter= 15 NonCon= 21 RMS=1.01D+08 Max=1.32D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.30D+08 Max=2.62D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.87D+08 Max=4.51D+10 LinEq1: Iter= 18 NonCon= 21 RMS=9.21D+08 Max=9.10D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.77D+09 Max=2.07D+11 LinEq1: Iter= 20 NonCon= 21 RMS=5.55D+09 Max=5.25D+11 LinEq1: Iter= 21 NonCon= 21 RMS=8.57D+09 Max=8.22D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.47D+09 Max=3.98D+11 LinEq1: Iter= 23 NonCon= 21 RMS=7.07D+09 Max=7.01D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.17D+10 Max=1.35D+12 LinEq1: Iter= 25 NonCon= 21 RMS=8.40D+09 Max=9.67D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.39D+09 Max=2.67D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.30D+09 Max=1.63D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.16D+09 Max=1.25D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.27D+09 Max=3.12D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.27D+09 Max=2.16D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.58D+09 Max=1.76D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.57D+09 Max=9.90D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.22D+09 Max=7.98D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.22D+09 Max=1.04D+11 LinEq1: Iter= 35 NonCon= 18 RMS=8.18D+08 Max=7.45D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.93D+08 Max=9.99D+10 LinEq1: Iter= 37 NonCon= 18 RMS=8.27D+08 Max=6.10D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.15D+08 Max=2.09D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.33D+08 Max=2.34D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.50D+08 Max=2.71D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.16D+08 Max=2.29D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.69D+08 Max=1.36D+10 LinEq1: Iter= 43 NonCon= 18 RMS=1.06D+08 Max=6.57D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.31D+07 Max=7.08D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.38D+07 Max=4.27D+09 LinEq1: Iter= 46 NonCon= 18 RMS=3.00D+07 Max=2.93D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.23D+07 Max=2.21D+09 LinEq1: Iter= 48 NonCon= 17 RMS=1.53D+07 Max=1.35D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.23D+07 Max=1.33D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.66D+06 Max=5.50D+08 LinEq1: Iter= 51 NonCon= 15 RMS=7.38D+06 Max=4.24D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.64D+06 Max=3.23D+08 LinEq1: Iter= 53 NonCon= 14 RMS=3.16D+06 Max=4.04D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.53D+06 Max=1.29D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.41D+06 Max=8.79D+07 LinEq1: Iter= 56 NonCon= 12 RMS=9.21D+05 Max=5.15D+07 LinEq1: Iter= 57 NonCon= 11 RMS=5.38D+05 Max=2.31D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.44D+05 Max=1.48D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.52D+05 Max=9.50D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.36D+05 Max=8.43D+06 LinEq1: Iter= 61 NonCon= 9 RMS=7.46D+04 Max=3.17D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.49D+04 Max=2.67D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.77D+04 Max=2.68D+06 LinEq1: Iter= 64 NonCon= 9 RMS=3.25D+04 Max=2.21D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.92D+04 Max=2.38D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.13D+04 Max=6.76D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.90D+03 Max=3.88D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.48D+03 Max=3.30D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.31D+03 Max=2.61D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.36D+03 Max=1.20D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.88D+02 Max=5.77D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.80D+02 Max=5.47D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.54D+02 Max=2.39D+04 LinEq1: Iter= 74 NonCon= 9 RMS=9.03D+01 Max=5.43D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.67D+01 Max=1.92D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.77D+00 Max=8.80D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.62D+00 Max=2.24D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.64D+00 Max=1.16D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.80D-01 Max=4.02D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.77D-01 Max=1.58D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.57D-01 Max=8.81D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.83D-02 Max=3.03D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.68D-02 Max=1.45D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.72D-03 Max=9.23D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.34D-03 Max=2.98D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.60D-04 Max=5.87D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.86D-04 Max=3.40D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.80D-05 Max=5.79D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.70D-05 Max=1.69D-03 LinEq1: Iter= 90 NonCon= 6 RMS=9.12D-06 Max=6.10D-04 LinEq1: Iter= 91 NonCon= 6 RMS=3.53D-06 Max=2.56D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.15D-06 Max=7.45D-05 LinEq1: Iter= 93 NonCon= 6 RMS=5.98D-07 Max=3.73D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.50D-07 Max=1.17D-05 LinEq1: Iter= 95 NonCon= 6 RMS=8.47D-08 Max=4.12D-06 LinEq1: Iter= 96 NonCon= 6 RMS=4.98D-08 Max=2.64D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.38D-08 Max=8.75D-07 LinEq1: Iter= 98 NonCon= 3 RMS=5.48D-09 Max=3.25D-07 LinEq1: Iter= 99 NonCon= 2 RMS=2.60D-09 Max=2.12D-07 LinEq1: Iter=100 NonCon= 0 RMS=9.24D-10 Max=4.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707364D+03 2 -0.782898D-01 0.410408D+03 3 -0.519094D-01 0.697561D-01 0.377542D+03 Isotropic polarizability for W= 0.000000 498.44 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853919D+03 2 -0.117275D+00 0.452911D+03 3 -0.679388D-01 0.663616D-01 0.419293D+03 Isotropic polarizability for W= 0.058042 575.37 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979712D+03 2 -0.157286D+00 0.483367D+03 3 -0.966236D-01 0.629674D-01 0.449319D+03 Isotropic polarizability for W= 0.072323 637.47 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152121D+04 2 -0.510763D+00 0.541515D+03 3 -0.343031D+00 0.518106D-01 0.506902D+03 Isotropic polarizability for W= 0.088645 856.54 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.266168D+05 2 0.109023D+02 0.861033D+03 3 0.630175D+01 0.796720D-01 0.818847D+03 Isotropic polarizability for W= 0.123144 -8312.30 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.195704D+03 2 0.260562D+01 0.252585D+04 3 0.117499D+01 0.682572D+00 0.191612D+04 Isotropic polarizability for W= 0.140195 1415.42 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644210D+03 2 0.263604D+01 -0.139255D+04 3 -0.212749D-02 -0.142085D+01 -0.511185D+03 Isotropic polarizability for W= 0.154452 -849.31 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707364D+03-0.782898D-01-0.519094D-01 2-0.782898D-01 0.410408D+03 0.697561D-01 3-0.519094D-01 0.697561D-01 0.377542D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853919D+03-0.117275D+00-0.679388D-01 2-0.117275D+00 0.452911D+03 0.663616D-01 3-0.679388D-01 0.663616D-01 0.419293D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979712D+03-0.157286D+00-0.966236D-01 2-0.157286D+00 0.483367D+03 0.629674D-01 3-0.966236D-01 0.629674D-01 0.449319D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152121D+04-0.510763D+00-0.343031D+00 2-0.510763D+00 0.541515D+03 0.518106D-01 3-0.343031D+00 0.518106D-01 0.506902D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.266168D+05 0.109023D+02 0.630175D+01 2 0.109023D+02 0.861033D+03 0.796720D-01 3 0.630175D+01 0.796720D-01 0.818847D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.195704D+03 0.260562D+01 0.117499D+01 2 0.260562D+01 0.252585D+04 0.682572D+00 3 0.117499D+01 0.682572D+00 0.191612D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644210D+03 0.263604D+01-0.212749D-02 2 0.263604D+01-0.139255D+04-0.142085D+01 3-0.212749D-02-0.142085D+01-0.511185D+03 Leave Link 1002 at Fri Nov 7 12:16:59 2008, MaxMem= 1009254400 cpu: 236148.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37997 -10.26562 -10.26561 -10.24995 -10.24096 Alpha occ. eigenvalues -- -10.24094 -3.60219 -3.60204 -3.60203 -3.60188 Alpha occ. eigenvalues -- -3.60171 -3.60164 -3.60149 -3.60143 -3.58410 Alpha occ. eigenvalues -- -3.57529 -2.24283 -2.24224 -2.24223 -2.24222 Alpha occ. eigenvalues -- -2.24214 -2.24176 -2.24171 -2.24108 -2.24070 Alpha occ. eigenvalues -- -2.24030 -2.24026 -2.23994 -2.23965 -2.23940 Alpha occ. eigenvalues -- -2.23936 -2.23934 -2.23906 -2.23899 -2.23894 Alpha occ. eigenvalues -- -2.23872 -2.23860 -2.23853 -2.23842 -2.23833 Alpha occ. eigenvalues -- -2.22276 -2.22238 -2.22105 -2.21389 -2.21257 Alpha occ. eigenvalues -- -2.21254 -0.98541 -0.84022 -0.80078 -0.66781 Alpha occ. eigenvalues -- -0.66359 -0.56439 -0.51693 -0.50579 -0.46909 Alpha occ. eigenvalues -- -0.44387 -0.43224 -0.40193 -0.36733 -0.36613 Alpha occ. eigenvalues -- -0.36562 -0.36446 -0.36191 -0.36002 -0.35998 Alpha occ. eigenvalues -- -0.35595 -0.35493 -0.35488 -0.35438 -0.35393 Alpha occ. eigenvalues -- -0.35119 -0.35109 -0.34351 -0.34332 -0.33874 Alpha occ. eigenvalues -- -0.33866 -0.33774 -0.33419 -0.33268 -0.33266 Alpha occ. eigenvalues -- -0.33241 -0.32920 -0.32824 -0.32745 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32131 -0.31727 -0.31673 -0.31255 Alpha occ. eigenvalues -- -0.31170 -0.31146 -0.30931 -0.30914 -0.30898 Alpha occ. eigenvalues -- -0.30719 -0.30480 -0.30218 -0.30209 -0.30115 Alpha occ. eigenvalues -- -0.30045 -0.29907 -0.29902 -0.29641 -0.29469 Alpha occ. eigenvalues -- -0.29360 -0.29354 -0.29297 -0.29037 -0.28949 Alpha occ. eigenvalues -- -0.28923 -0.27578 -0.21899 -0.19403 -0.19385 Alpha occ. eigenvalues -- -0.13402 Alpha virt. eigenvalues -- -0.08915 -0.08869 -0.07545 -0.07512 -0.06716 Alpha virt. eigenvalues -- -0.05167 -0.04810 -0.02842 -0.00891 -0.00616 Alpha virt. eigenvalues -- 0.00089 0.00671 0.00688 0.01463 0.01525 Alpha virt. eigenvalues -- 0.01757 0.02000 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05276 0.05844 0.06220 Alpha virt. eigenvalues -- 0.06362 0.06418 0.06763 0.07149 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08169 0.08365 0.08625 Alpha virt. eigenvalues -- 0.09580 0.09779 0.09938 0.10017 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10430 0.10943 0.10970 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12159 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13649 0.13678 0.15778 0.16215 0.16764 Alpha virt. eigenvalues -- 0.19883 0.21076 0.21250 0.21329 0.21550 Alpha virt. eigenvalues -- 0.21673 0.21763 0.23981 0.24621 0.25631 Alpha virt. eigenvalues -- 0.25762 0.26106 0.27192 0.27486 0.28511 Alpha virt. eigenvalues -- 0.28702 0.30053 0.30095 0.30797 0.31647 Alpha virt. eigenvalues -- 0.32060 0.32972 0.34497 0.34795 0.35378 Alpha virt. eigenvalues -- 0.36582 0.37020 0.37686 0.38985 0.40921 Alpha virt. eigenvalues -- 0.42044 0.43031 0.44335 0.45501 0.47345 Alpha virt. eigenvalues -- 0.53072 0.54769 0.55191 0.56762 0.56989 Alpha virt. eigenvalues -- 0.57157 0.57400 0.57994 0.58718 0.58770 Alpha virt. eigenvalues -- 0.59855 0.61033 0.62714 0.63451 0.66780 Alpha virt. eigenvalues -- 0.67063 0.67368 0.67415 0.67472 0.67742 Alpha virt. eigenvalues -- 0.67890 0.68702 0.71431 0.72309 0.72709 Alpha virt. eigenvalues -- 0.73496 0.74234 0.74256 0.74977 0.76634 Alpha virt. eigenvalues -- 0.76657 0.76729 0.79803 0.82913 0.86141 Alpha virt. eigenvalues -- 0.88184 0.89607 0.89610 0.90359 0.92016 Alpha virt. eigenvalues -- 0.92937 0.94179 0.94374 0.94856 0.94952 Alpha virt. eigenvalues -- 1.00592 1.00661 1.03039 1.04125 1.04562 Alpha virt. eigenvalues -- 1.06307 1.06542 1.08508 1.08749 1.08948 Alpha virt. eigenvalues -- 1.09593 1.12227 1.12377 1.12992 1.13196 Alpha virt. eigenvalues -- 1.13332 1.14222 1.19709 1.20960 1.21194 Alpha virt. eigenvalues -- 1.38332 1.45157 1.51886 1.59054 1.65569 Alpha virt. eigenvalues -- 1.67178 1.82797 1.83370 2.60694 2.81342 Alpha virt. eigenvalues -- 2.83626 3.42157 3.92966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658639 -0.008760 -0.001491 -0.001594 0.002800 0.089896 2 Ag -0.008760 18.957098 0.086084 0.085704 0.075601 -0.005519 3 Ag -0.001491 0.086084 18.628695 0.016836 0.051502 0.057885 4 Ag -0.001594 0.085704 0.016836 18.629538 0.051903 0.012732 5 Ag 0.002800 0.075601 0.051502 0.051903 18.628259 0.061002 6 Ag 0.089896 -0.005519 0.057885 0.012732 0.061002 18.632521 7 Ag 0.090159 -0.005416 0.012759 0.057706 0.060758 0.047974 8 Ag 0.089862 -0.005439 0.012758 0.057963 0.013085 0.017434 9 Ag 0.089882 -0.005643 0.057849 0.012716 0.013067 0.056950 10 Ag 0.002835 0.075969 0.051310 0.051604 0.018046 0.013089 11 N 0.055455 0.000022 0.000364 0.000375 -0.000586 -0.004405 12 C -0.002358 0.000002 -0.000060 -0.000123 0.000049 -0.002535 13 C -0.002346 0.000002 -0.000123 -0.000060 0.000047 0.002230 14 C -0.002416 0.000000 0.000000 0.000062 -0.000022 -0.000629 15 H 0.012412 -0.000001 -0.000021 -0.000298 0.000050 0.001940 16 C -0.002410 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012342 -0.000001 -0.000295 -0.000022 0.000048 -0.003260 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002381 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000368 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090159 0.089862 0.089882 0.002835 0.055455 -0.002358 2 Ag -0.005416 -0.005439 -0.005643 0.075969 0.000022 0.000002 3 Ag 0.012759 0.012758 0.057849 0.051310 0.000364 -0.000060 4 Ag 0.057706 0.057963 0.012716 0.051604 0.000375 -0.000123 5 Ag 0.060758 0.013085 0.013067 0.018046 -0.000586 0.000049 6 Ag 0.047974 0.017434 0.056950 0.013089 -0.004405 -0.002535 7 Ag 18.632004 0.056663 0.017365 0.013107 -0.004462 0.002287 8 Ag 0.056663 18.632297 0.048196 0.060832 -0.004316 0.002214 9 Ag 0.017365 0.048196 18.632792 0.060838 -0.004515 -0.002546 10 Ag 0.013107 0.060832 0.060838 18.627720 -0.000587 0.000047 11 N -0.004462 -0.004316 -0.004515 -0.000587 6.326560 0.461780 12 C 0.002287 0.002214 -0.002546 0.000047 0.461780 5.280739 13 C -0.002558 -0.002541 0.002285 0.000048 0.461813 -0.196691 14 C 0.000665 0.000682 -0.000635 -0.000021 -0.043221 0.452429 15 H -0.003249 -0.003285 0.001951 0.000047 -0.026702 0.328447 16 C -0.000634 -0.000620 0.000658 -0.000022 -0.043215 -0.028819 17 H 0.001950 0.001924 -0.003224 0.000051 -0.026695 0.006394 18 C 0.000011 0.000009 0.000011 0.000000 -0.035017 -0.076315 19 H -0.000293 -0.000291 0.000152 0.000001 0.003465 -0.018065 20 H 0.000152 0.000150 -0.000291 0.000001 0.003466 0.000806 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000181 0.004173 13 14 15 16 17 18 1 Ag -0.002346 -0.002416 0.012412 -0.002410 0.012342 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000123 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000050 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000629 0.001940 0.000671 -0.003260 0.000010 7 Ag -0.002558 0.000665 -0.003249 -0.000634 0.001950 0.000011 8 Ag -0.002541 0.000682 -0.003285 -0.000620 0.001924 0.000009 9 Ag 0.002285 -0.000635 0.001951 0.000658 -0.003224 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000051 0.000000 11 N 0.461813 -0.043221 -0.026702 -0.043215 -0.026695 -0.035017 12 C -0.196691 0.452429 0.328447 -0.028819 0.006394 -0.076315 13 C 5.280818 -0.028811 0.006392 0.452461 0.328452 -0.076334 14 C -0.028811 5.088946 -0.050622 -0.057369 -0.000957 0.527698 15 H 0.006392 -0.050622 0.482269 -0.000957 -0.000069 0.004418 16 C 0.452461 -0.057369 -0.000957 5.088887 -0.050614 0.527699 17 H 0.328452 -0.000957 -0.000069 -0.050614 0.482322 0.004420 18 C -0.076334 0.527698 0.004418 0.527699 0.004420 5.005389 19 H 0.000806 0.312932 0.001965 0.004624 0.000004 -0.018141 20 H -0.018063 0.004624 0.000004 0.312921 0.001966 -0.018136 21 H 0.004175 -0.024616 -0.000068 -0.024611 -0.000068 0.324374 19 20 21 1 Ag 0.002386 0.002381 0.000368 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003465 0.003466 -0.000181 12 C -0.018065 0.000806 0.004173 13 C 0.000806 -0.018063 0.004175 14 C 0.312932 0.004624 -0.024616 15 H 0.001965 0.000004 -0.000068 16 C 0.004624 0.312921 -0.024611 17 H 0.000004 0.001966 -0.000068 18 C -0.018141 -0.018136 0.324374 19 H 0.473431 -0.000076 -0.001647 20 H -0.000076 0.473443 -0.001647 21 H -0.001647 -0.001647 0.476912 Mulliken atomic charges: 1 1 Ag -0.084295 2 Ag -0.249703 3 Ag 0.025898 4 Ag 0.024971 5 Ag 0.024411 6 Ag 0.022166 7 Ag 0.023067 8 Ag 0.022439 9 Ag 0.022159 10 Ag 0.025086 11 N -0.119399 12 C -0.211855 13 C -0.212002 14 C -0.178719 15 H 0.245377 16 C -0.178690 17 H 0.245334 18 C -0.166346 19 H 0.238608 20 H 0.238601 21 H 0.242893 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084295 2 Ag -0.249703 3 Ag 0.025898 4 Ag 0.024971 5 Ag 0.024411 6 Ag 0.022166 7 Ag 0.023067 8 Ag 0.022439 9 Ag 0.022159 10 Ag 0.025086 11 N -0.119399 12 C 0.033522 13 C 0.033332 14 C 0.059889 15 H 0.000000 16 C 0.059911 17 H 0.000000 18 C 0.076547 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.6341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6295 Y= -0.0018 Z= -0.0010 Tot= 9.6295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8599 YY= -226.3566 ZZ= -236.6909 XY= 0.0517 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.1093 YY= -11.3875 ZZ= -21.7217 XY= 0.0517 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -282.3541 YYY= 0.0405 ZZZ= 0.0583 XYY= 64.5158 XXY= 0.0004 XXZ= -0.0052 XZZ= 135.7846 YZZ= 0.0324 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10463.8541 YYYY= -2406.1959 ZZZZ= -2207.1011 XXXY= 0.9708 XXXZ= 0.8231 YYYX= -0.1762 YYYZ= -0.0373 ZZZX= -0.3239 ZZZY= -0.2147 XXYY= -2540.1910 XXZZ= -3001.1831 YYZZ= -782.7027 XXYZ= 1.2825 YYXZ= -0.0291 ZZXY= -0.1616 N-N= 3.261279058298D+03 E-N=-1.023205092448D+04 KE= 7.865492272097D+02 Exact polarizability: 707.364 -0.078 410.408 -0.052 0.070 377.542 Approx polarizability:1513.016 -0.1231091.891 -0.054 0.1821004.341 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 7 12:17:01 2008, MaxMem= 1009254400 cpu: 51.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 11 IXYZ=1 IStep= 1. Leave Link 106 at Fri Nov 7 12:17:02 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2699631307 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 7 12:17:02 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Fri Nov 7 12:17:09 2008, MaxMem= 1009254400 cpu: 287.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 7 12:17:10 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Nov 7 12:17:10 2008, MaxMem= 1009254400 cpu: 11.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564546049 DIIS: error= 3.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564546049 IErMin= 1 ErrMin= 3.46D-05 ErrMax= 3.46D-05 EMaxC= 1.00D-01 BMatC= 2.79D-07 BMatP= 2.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.20D-06 MaxDP=4.40D-04 OVMax= 1.58D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.20D-06 CP: 1.00D+00 E= -1706.29564592095 Delta-E= -0.000000460459 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564592095 IErMin= 2 ErrMin= 2.84D-05 ErrMax= 2.84D-05 EMaxC= 1.00D-01 BMatC= 7.74D-08 BMatP= 2.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D+00 0.733D+00 Coeff: 0.267D+00 0.733D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=1.99D-04 DE=-4.60D-07 OVMax= 1.87D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.55D-06 CP: 1.00D+00 1.01D+00 E= -1706.29564585131 Delta-E= 0.000000069638 Rises=F Damp=F DIIS: error= 4.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564592095 IErMin= 2 ErrMin= 2.84D-05 ErrMax= 4.13D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 7.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.954D-02 0.571D+00 0.439D+00 Coeff: -0.954D-02 0.571D+00 0.439D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=1.19D-04 DE= 6.96D-08 OVMax= 1.64D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.98D-07 CP: 1.00D+00 1.01D+00 2.55D-01 E= -1706.29564599298 Delta-E= -0.000000141665 Rises=F Damp=F DIIS: error= 5.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564599298 IErMin= 4 ErrMin= 5.27D-06 ErrMax= 5.27D-06 EMaxC= 1.00D-01 BMatC= 4.26D-09 BMatP= 7.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-01 0.283D+00 0.269D+00 0.466D+00 Coeff: -0.173D-01 0.283D+00 0.269D+00 0.466D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.62D-07 MaxDP=3.60D-05 DE=-1.42D-07 OVMax= 6.03D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.97D-07 CP: 1.00D+00 1.01D+00 4.22D-01 3.83D-01 E= -1706.29564599908 Delta-E= -0.000000006097 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564599908 IErMin= 5 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 9.10D-10 BMatP= 4.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.117D+00 0.135D+00 0.344D+00 0.414D+00 Coeff: -0.103D-01 0.117D+00 0.135D+00 0.344D+00 0.414D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=1.38D-05 DE=-6.10D-09 OVMax= 2.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.13D-08 CP: 1.00D+00 1.02D+00 3.83D-01 5.70D-01 4.99D-01 E= -1706.29564600083 Delta-E= -0.000000001754 Rises=F Damp=F DIIS: error= 3.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564600083 IErMin= 6 ErrMin= 3.78D-07 ErrMax= 3.78D-07 EMaxC= 1.00D-01 BMatC= 3.86D-11 BMatP= 9.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02 0.136D-01 0.309D-01 0.116D+00 0.205D+00 0.638D+00 Coeff: -0.259D-02 0.136D-01 0.309D-01 0.116D+00 0.205D+00 0.638D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=1.72D-06 DE=-1.75D-09 OVMax= 2.48D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.59D-08 CP: 1.00D+00 1.02D+00 3.92D-01 5.65D-01 5.26D-01 CP: 7.61D-01 E= -1706.29564599608 Delta-E= 0.000000004752 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29564600083 IErMin= 7 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 2.32D-12 BMatP= 3.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-03 0.340D-03 0.735D-02 0.376D-01 0.746D-01 0.292D+00 Coeff-Com: 0.589D+00 Coeff: -0.616D-03 0.340D-03 0.735D-02 0.376D-01 0.746D-01 0.292D+00 Coeff: 0.589D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=6.13D-07 DE= 4.75D-09 OVMax= 7.95D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 7.99D-09 CP: 1.00D+00 1.02D+00 3.91D-01 5.69D-01 5.26D-01 CP: 7.93D-01 7.62D-01 E= -1706.29564600140 Delta-E= -0.000000005325 Rises=F Damp=F DIIS: error= 4.50D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29564600140 IErMin= 8 ErrMin= 4.50D-08 ErrMax= 4.50D-08 EMaxC= 1.00D-01 BMatC= 3.60D-13 BMatP= 2.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-04-0.159D-02-0.590D-03 0.333D-02 0.106D-01 0.538D-01 Coeff-Com: 0.310D+00 0.624D+00 Coeff: 0.275D-04-0.159D-02-0.590D-03 0.333D-02 0.106D-01 0.538D-01 Coeff: 0.310D+00 0.624D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.46D-09 MaxDP=1.33D-07 DE=-5.33D-09 OVMax= 2.83D-07 SCF Done: E(RB+HF-LYP) = -1706.29564600 A.U. after 8 cycles Convg = 0.4460D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865537126672D+02 PE=-1.023203421391D+04 EE= 4.477914892109D+03 Leave Link 502 at Fri Nov 7 12:17:38 2008, MaxMem= 1009254400 cpu: 1323.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12042766D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44892787D-01 Leave Link 801 at Fri Nov 7 12:17:39 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.56D+00 Max=9.92D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.20D+02 Max=1.52D+04 LinEq1: Iter= 2 NonCon= 21 RMS=3.12D+02 Max=3.34D+04 LinEq1: Iter= 3 NonCon= 21 RMS=8.15D+03 Max=1.01D+06 LinEq1: Iter= 4 NonCon= 21 RMS=3.02D+04 Max=4.34D+06 LinEq1: Iter= 5 NonCon= 21 RMS=5.70D+04 Max=4.94D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.44D+05 Max=1.53D+07 LinEq1: Iter= 7 NonCon= 21 RMS=2.16D+05 Max=2.78D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.37D+05 Max=1.50D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.41D+05 Max=2.59D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.09D+05 Max=9.46D+07 LinEq1: Iter= 11 NonCon= 21 RMS=3.55D+06 Max=4.19D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.06D+07 Max=9.98D+08 LinEq1: Iter= 13 NonCon= 21 RMS=2.22D+07 Max=2.25D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.36D+07 Max=3.51D+09 LinEq1: Iter= 15 NonCon= 21 RMS=5.25D+07 Max=6.20D+09 LinEq1: Iter= 16 NonCon= 21 RMS=1.66D+08 Max=1.86D+10 LinEq1: Iter= 17 NonCon= 21 RMS=2.66D+08 Max=3.78D+10 LinEq1: Iter= 18 NonCon= 21 RMS=6.97D+08 Max=5.83D+10 LinEq1: Iter= 19 NonCon= 21 RMS=9.46D+08 Max=5.90D+10 LinEq1: Iter= 20 NonCon= 21 RMS=1.42D+09 Max=1.54D+11 LinEq1: Iter= 21 NonCon= 21 RMS=4.39D+09 Max=6.84D+11 LinEq1: Iter= 22 NonCon= 21 RMS=4.73D+09 Max=3.51D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.16D+09 Max=5.90D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.02D+10 Max=1.19D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.39D+09 Max=8.59D+11 LinEq1: Iter= 26 NonCon= 21 RMS=2.94D+09 Max=2.44D+11 LinEq1: Iter= 27 NonCon= 21 RMS=1.95D+09 Max=1.28D+11 LinEq1: Iter= 28 NonCon= 20 RMS=1.92D+09 Max=1.21D+11 LinEq1: Iter= 29 NonCon= 19 RMS=1.92D+09 Max=2.65D+11 LinEq1: Iter= 30 NonCon= 19 RMS=1.94D+09 Max=1.96D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.16D+09 Max=1.68D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.38D+09 Max=8.47D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.08D+09 Max=7.31D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.07D+09 Max=8.27D+10 LinEq1: Iter= 35 NonCon= 18 RMS=6.80D+08 Max=7.27D+10 LinEq1: Iter= 36 NonCon= 18 RMS=8.92D+08 Max=9.00D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.35D+08 Max=5.49D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.70D+08 Max=1.57D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.06D+08 Max=2.01D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.31D+08 Max=2.61D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.75D+08 Max=1.85D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.38D+08 Max=1.19D+10 LinEq1: Iter= 43 NonCon= 18 RMS=8.84D+07 Max=5.66D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.46D+07 Max=6.28D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.57D+07 Max=3.48D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.49D+07 Max=2.46D+09 LinEq1: Iter= 47 NonCon= 18 RMS=1.86D+07 Max=1.82D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.35D+07 Max=1.15D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.07D+07 Max=1.18D+09 LinEq1: Iter= 50 NonCon= 15 RMS=6.59D+06 Max=4.80D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.37D+06 Max=3.99D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.31D+06 Max=2.93D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.67D+06 Max=3.61D+08 LinEq1: Iter= 54 NonCon= 12 RMS=1.96D+06 Max=1.04D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.19D+06 Max=7.03D+07 LinEq1: Iter= 56 NonCon= 12 RMS=7.90D+05 Max=4.58D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.43D+05 Max=2.05D+07 LinEq1: Iter= 58 NonCon= 11 RMS=2.97D+05 Max=1.47D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.27D+05 Max=8.31D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.11D+05 Max=6.58D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.06D+04 Max=2.82D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.20D+04 Max=2.10D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.21D+04 Max=1.52D+06 LinEq1: Iter= 64 NonCon= 9 RMS=1.95D+04 Max=9.68D+05 LinEq1: Iter= 65 NonCon= 9 RMS=1.33D+04 Max=1.71D+06 LinEq1: Iter= 66 NonCon= 9 RMS=8.22D+03 Max=6.09D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.20D+03 Max=4.67D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.68D+03 Max=2.54D+05 LinEq1: Iter= 69 NonCon= 9 RMS=2.90D+03 Max=2.32D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.04D+03 Max=1.03D+05 LinEq1: Iter= 71 NonCon= 9 RMS=8.86D+02 Max=5.30D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.44D+02 Max=5.01D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.36D+02 Max=2.06D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.16D+01 Max=4.81D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.39D+01 Max=1.72D+03 LinEq1: Iter= 76 NonCon= 9 RMS=8.49D+00 Max=6.44D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.06D+00 Max=1.54D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.38D+00 Max=1.01D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.00D-01 Max=3.62D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.57D-01 Max=1.51D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.43D-01 Max=7.75D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.26D-02 Max=2.56D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.55D-02 Max=1.26D+00 LinEq1: Iter= 84 NonCon= 8 RMS=8.98D-03 Max=8.71D-01 LinEq1: Iter= 85 NonCon= 6 RMS=2.96D-03 Max=2.72D-01 LinEq1: Iter= 86 NonCon= 6 RMS=7.73D-04 Max=6.55D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.80D-04 Max=2.92D-02 LinEq1: Iter= 88 NonCon= 6 RMS=8.84D-05 Max=5.41D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.44D-05 Max=1.61D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.18D-05 Max=6.38D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.64D-06 Max=3.40D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.59D-06 Max=9.02D-05 LinEq1: Iter= 93 NonCon= 6 RMS=8.15D-07 Max=5.93D-05 LinEq1: Iter= 94 NonCon= 6 RMS=3.36D-07 Max=1.45D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.16D-07 Max=5.38D-06 LinEq1: Iter= 96 NonCon= 6 RMS=6.67D-08 Max=3.47D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.83D-08 Max=1.15D-06 LinEq1: Iter= 98 NonCon= 3 RMS=7.30D-09 Max=4.71D-07 LinEq1: Iter= 99 NonCon= 2 RMS=4.10D-09 Max=2.55D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.22D-09 Max=6.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707260D+03 2 -0.782239D-01 0.410395D+03 3 -0.518126D-01 0.697769D-01 0.377522D+03 Isotropic polarizability for W= 0.000000 498.39 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853787D+03 2 -0.117171D+00 0.452892D+03 3 -0.677540D-01 0.663820D-01 0.419267D+03 Isotropic polarizability for W= 0.058042 575.32 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979592D+03 2 -0.157138D+00 0.483341D+03 3 -0.965668D-01 0.629770D-01 0.449289D+03 Isotropic polarizability for W= 0.072323 637.41 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152196D+04 2 -0.510730D+00 0.541474D+03 3 -0.343182D+00 0.518019D-01 0.506863D+03 Isotropic polarizability for W= 0.088645 856.77 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.269878D+05 2 0.110249D+02 0.860842D+03 3 0.637102D+01 0.796649D-01 0.818598D+03 Isotropic polarizability for W= 0.123144 -8436.12 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196688D+03 2 0.259404D+01 0.252017D+04 3 0.117450D+01 0.684528D+00 0.191172D+04 Isotropic polarizability for W= 0.140195 1411.73 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645664D+03 2 0.262589D+01 -0.138200D+04 3 0.998175D-02 -0.140262D+01 -0.514652D+03 Isotropic polarizability for W= 0.154452 -847.44 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707260D+03-0.782239D-01-0.518126D-01 2-0.782239D-01 0.410395D+03 0.697769D-01 3-0.518126D-01 0.697769D-01 0.377522D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853787D+03-0.117171D+00-0.677540D-01 2-0.117171D+00 0.452892D+03 0.663820D-01 3-0.677540D-01 0.663820D-01 0.419267D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979592D+03-0.157138D+00-0.965668D-01 2-0.157138D+00 0.483341D+03 0.629770D-01 3-0.965668D-01 0.629770D-01 0.449289D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152196D+04-0.510730D+00-0.343182D+00 2-0.510730D+00 0.541474D+03 0.518019D-01 3-0.343182D+00 0.518019D-01 0.506863D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.269878D+05 0.110249D+02 0.637102D+01 2 0.110249D+02 0.860842D+03 0.796649D-01 3 0.637102D+01 0.796649D-01 0.818598D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196688D+03 0.259404D+01 0.117450D+01 2 0.259404D+01 0.252017D+04 0.684528D+00 3 0.117450D+01 0.684528D+00 0.191172D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645664D+03 0.262589D+01 0.998175D-02 2 0.262589D+01-0.138200D+04-0.140262D+01 3 0.998175D-02-0.140262D+01-0.514652D+03 Leave Link 1002 at Fri Nov 7 13:39:37 2008, MaxMem= 1009254400 cpu: 241989.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37968 -10.26553 -10.26551 -10.24985 -10.24086 Alpha occ. eigenvalues -- -10.24084 -3.60221 -3.60206 -3.60206 -3.60190 Alpha occ. eigenvalues -- -3.60173 -3.60166 -3.60151 -3.60145 -3.58409 Alpha occ. eigenvalues -- -3.57532 -2.24285 -2.24226 -2.24226 -2.24225 Alpha occ. eigenvalues -- -2.24216 -2.24178 -2.24173 -2.24110 -2.24072 Alpha occ. eigenvalues -- -2.24033 -2.24029 -2.23996 -2.23967 -2.23943 Alpha occ. eigenvalues -- -2.23939 -2.23936 -2.23908 -2.23901 -2.23897 Alpha occ. eigenvalues -- -2.23874 -2.23863 -2.23855 -2.23844 -2.23835 Alpha occ. eigenvalues -- -2.22274 -2.22237 -2.22103 -2.21392 -2.21260 Alpha occ. eigenvalues -- -2.21257 -0.98575 -0.84013 -0.80085 -0.66793 Alpha occ. eigenvalues -- -0.66347 -0.56439 -0.51701 -0.50572 -0.46912 Alpha occ. eigenvalues -- -0.44380 -0.43237 -0.40202 -0.36735 -0.36613 Alpha occ. eigenvalues -- -0.36564 -0.36449 -0.36192 -0.36004 -0.36000 Alpha occ. eigenvalues -- -0.35597 -0.35495 -0.35490 -0.35440 -0.35393 Alpha occ. eigenvalues -- -0.35121 -0.35112 -0.34353 -0.34334 -0.33876 Alpha occ. eigenvalues -- -0.33868 -0.33762 -0.33415 -0.33270 -0.33268 Alpha occ. eigenvalues -- -0.33244 -0.32915 -0.32825 -0.32747 -0.32404 Alpha occ. eigenvalues -- -0.32379 -0.32133 -0.31729 -0.31675 -0.31253 Alpha occ. eigenvalues -- -0.31172 -0.31147 -0.30933 -0.30916 -0.30900 Alpha occ. eigenvalues -- -0.30722 -0.30481 -0.30220 -0.30212 -0.30117 Alpha occ. eigenvalues -- -0.30043 -0.29910 -0.29903 -0.29642 -0.29471 Alpha occ. eigenvalues -- -0.29363 -0.29356 -0.29300 -0.29040 -0.28951 Alpha occ. eigenvalues -- -0.28925 -0.27567 -0.21901 -0.19405 -0.19388 Alpha occ. eigenvalues -- -0.13406 Alpha virt. eigenvalues -- -0.08916 -0.08870 -0.07547 -0.07514 -0.06692 Alpha virt. eigenvalues -- -0.05163 -0.04812 -0.02846 -0.00892 -0.00618 Alpha virt. eigenvalues -- 0.00089 0.00669 0.00687 0.01462 0.01524 Alpha virt. eigenvalues -- 0.01757 0.01998 0.02014 0.03536 0.04239 Alpha virt. eigenvalues -- 0.04949 0.05048 0.05273 0.05842 0.06220 Alpha virt. eigenvalues -- 0.06360 0.06416 0.06761 0.07147 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08171 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09599 0.09777 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10428 0.10942 0.10968 0.11653 Alpha virt. eigenvalues -- 0.11793 0.12094 0.12167 0.12187 0.12298 Alpha virt. eigenvalues -- 0.13653 0.13684 0.15777 0.16214 0.16770 Alpha virt. eigenvalues -- 0.19887 0.21074 0.21248 0.21328 0.21557 Alpha virt. eigenvalues -- 0.21670 0.21766 0.23986 0.24628 0.25629 Alpha virt. eigenvalues -- 0.25766 0.26116 0.27198 0.27483 0.28513 Alpha virt. eigenvalues -- 0.28700 0.30053 0.30099 0.30794 0.31645 Alpha virt. eigenvalues -- 0.32063 0.32975 0.34498 0.34793 0.35381 Alpha virt. eigenvalues -- 0.36591 0.37037 0.37684 0.38974 0.40924 Alpha virt. eigenvalues -- 0.42118 0.43032 0.44332 0.45499 0.47418 Alpha virt. eigenvalues -- 0.53073 0.54773 0.55206 0.56758 0.56989 Alpha virt. eigenvalues -- 0.57154 0.57400 0.57995 0.58716 0.58770 Alpha virt. eigenvalues -- 0.59853 0.61031 0.62731 0.63452 0.66776 Alpha virt. eigenvalues -- 0.67062 0.67369 0.67414 0.67469 0.67747 Alpha virt. eigenvalues -- 0.67889 0.68743 0.71429 0.72307 0.72703 Alpha virt. eigenvalues -- 0.73494 0.74236 0.74249 0.74975 0.76645 Alpha virt. eigenvalues -- 0.76655 0.76731 0.79795 0.82924 0.86138 Alpha virt. eigenvalues -- 0.88182 0.89605 0.89608 0.90363 0.92013 Alpha virt. eigenvalues -- 0.92931 0.94189 0.94373 0.94904 0.94950 Alpha virt. eigenvalues -- 1.00590 1.00659 1.03046 1.04122 1.04560 Alpha virt. eigenvalues -- 1.06304 1.06548 1.08506 1.08746 1.08944 Alpha virt. eigenvalues -- 1.09591 1.12239 1.12379 1.12989 1.13204 Alpha virt. eigenvalues -- 1.13330 1.14212 1.19711 1.20958 1.21191 Alpha virt. eigenvalues -- 1.38344 1.45147 1.51879 1.59052 1.65567 Alpha virt. eigenvalues -- 1.67153 1.82796 1.83369 2.60388 2.81340 Alpha virt. eigenvalues -- 2.83626 3.41923 3.92741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658962 -0.008754 -0.001491 -0.001594 0.002788 0.089869 2 Ag -0.008754 18.957000 0.086094 0.085715 0.075605 -0.005519 3 Ag -0.001491 0.086094 18.628668 0.016829 0.051498 0.057890 4 Ag -0.001594 0.085715 0.016829 18.629510 0.051898 0.012731 5 Ag 0.002788 0.075605 0.051498 0.051898 18.628224 0.061012 6 Ag 0.089869 -0.005519 0.057890 0.012731 0.061012 18.632526 7 Ag 0.090132 -0.005416 0.012758 0.057710 0.060768 0.047967 8 Ag 0.089834 -0.005439 0.012757 0.057968 0.013087 0.017420 9 Ag 0.089855 -0.005643 0.057853 0.012714 0.013069 0.056939 10 Ag 0.002822 0.075972 0.051307 0.051600 0.018038 0.013091 11 N 0.055483 0.000022 0.000366 0.000376 -0.000587 -0.004419 12 C -0.002346 0.000002 -0.000059 -0.000125 0.000049 -0.002533 13 C -0.002334 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002408 0.000000 0.000000 0.000062 -0.000022 -0.000631 15 H 0.012394 -0.000001 -0.000022 -0.000298 0.000051 0.001941 16 C -0.002402 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012325 -0.000001 -0.000295 -0.000022 0.000048 -0.003254 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090132 0.089834 0.089855 0.002822 0.055483 -0.002346 2 Ag -0.005416 -0.005439 -0.005643 0.075972 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057853 0.051307 0.000366 -0.000059 4 Ag 0.057710 0.057968 0.012714 0.051600 0.000376 -0.000125 5 Ag 0.060768 0.013087 0.013069 0.018038 -0.000587 0.000049 6 Ag 0.047967 0.017420 0.056939 0.013091 -0.004419 -0.002533 7 Ag 18.632010 0.056651 0.017351 0.013108 -0.004476 0.002288 8 Ag 0.056651 18.632302 0.048189 0.060841 -0.004330 0.002215 9 Ag 0.017351 0.048189 18.632797 0.060848 -0.004529 -0.002544 10 Ag 0.013108 0.060841 0.060848 18.627686 -0.000588 0.000047 11 N -0.004476 -0.004330 -0.004529 -0.000588 6.324352 0.462237 12 C 0.002288 0.002215 -0.002544 0.000047 0.462237 5.281680 13 C -0.002556 -0.002538 0.002286 0.000048 0.462270 -0.197506 14 C 0.000663 0.000680 -0.000636 -0.000021 -0.043446 0.452363 15 H -0.003243 -0.003279 0.001951 0.000047 -0.026538 0.328345 16 C -0.000636 -0.000622 0.000656 -0.000022 -0.043441 -0.028756 17 H 0.001951 0.001924 -0.003218 0.000052 -0.026532 0.006379 18 C 0.000011 0.000009 0.000011 0.000000 -0.035042 -0.076340 19 H -0.000293 -0.000291 0.000152 0.000001 0.003488 -0.018052 20 H 0.000152 0.000150 -0.000291 0.000001 0.003489 0.000809 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000183 0.004177 13 14 15 16 17 18 1 Ag -0.002334 -0.002408 0.012394 -0.002402 0.012325 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000631 0.001941 0.000670 -0.003254 0.000009 7 Ag -0.002556 0.000663 -0.003243 -0.000636 0.001951 0.000011 8 Ag -0.002538 0.000680 -0.003279 -0.000622 0.001924 0.000009 9 Ag 0.002286 -0.000636 0.001951 0.000656 -0.003218 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462270 -0.043446 -0.026538 -0.043441 -0.026532 -0.035042 12 C -0.197506 0.452363 0.328345 -0.028756 0.006379 -0.076340 13 C 5.281758 -0.028748 0.006377 0.452396 0.328349 -0.076359 14 C -0.028748 5.089470 -0.050751 -0.057341 -0.000959 0.527804 15 H 0.006377 -0.050751 0.482306 -0.000959 -0.000069 0.004411 16 C 0.452396 -0.057341 -0.000959 5.089411 -0.050743 0.527805 17 H 0.328349 -0.000959 -0.000069 -0.050743 0.482359 0.004413 18 C -0.076359 0.527804 0.004411 0.527805 0.004413 5.005418 19 H 0.000808 0.312852 0.001979 0.004623 0.000004 -0.018152 20 H -0.018050 0.004623 0.000004 0.312841 0.001980 -0.018146 21 H 0.004178 -0.024619 -0.000068 -0.024614 -0.000068 0.324407 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003488 0.003489 -0.000183 12 C -0.018052 0.000809 0.004177 13 C 0.000808 -0.018050 0.004178 14 C 0.312852 0.004623 -0.024619 15 H 0.001979 0.000004 -0.000068 16 C 0.004623 0.312841 -0.024614 17 H 0.000004 0.001980 -0.000068 18 C -0.018152 -0.018146 0.324407 19 H 0.473524 -0.000076 -0.001648 20 H -0.000076 0.473536 -0.001648 21 H -0.001648 -0.001648 0.476891 Mulliken atomic charges: 1 1 Ag -0.084521 2 Ag -0.249639 3 Ag 0.025922 4 Ag 0.024996 5 Ag 0.024448 6 Ag 0.022212 7 Ag 0.023114 8 Ag 0.022485 9 Ag 0.022206 10 Ag 0.025122 11 N -0.117972 12 C -0.212329 13 C -0.212476 14 C -0.178937 15 H 0.245423 16 C -0.178908 17 H 0.245380 18 C -0.166510 19 H 0.238553 20 H 0.238546 21 H 0.242885 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084521 2 Ag -0.249639 3 Ag 0.025922 4 Ag 0.024996 5 Ag 0.024448 6 Ag 0.022212 7 Ag 0.023114 8 Ag 0.022485 9 Ag 0.022206 10 Ag 0.025122 11 N -0.117972 12 C 0.033094 13 C 0.032904 14 C 0.059616 15 H 0.000000 16 C 0.059638 17 H 0.000000 18 C 0.076374 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12543.2173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6157 Y= -0.0018 Z= -0.0010 Tot= 9.6157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9396 YY= -226.3531 ZZ= -236.6808 XY= 0.0516 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0516 YY= -11.3619 ZZ= -21.6897 XY= 0.0516 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.4809 YYY= 0.0406 ZZZ= 0.0583 XYY= 64.5559 XXY= 0.0004 XXZ= -0.0051 XZZ= 135.7797 YZZ= 0.0324 YYZ= 0.0095 XYZ= -0.1866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10470.5471 YYYY= -2406.1527 ZZZZ= -2207.0244 XXXY= 0.9692 XXXZ= 0.8218 YYYX= -0.1764 YYYZ= -0.0374 ZZZX= -0.3240 ZZZY= -0.2147 XXYY= -2540.5128 XXZZ= -3001.1752 YYZZ= -782.6766 XXYZ= 1.2816 YYXZ= -0.0292 ZZXY= -0.1616 N-N= 3.261269963131D+03 E-N=-1.023203419618D+04 KE= 7.865537126672D+02 Exact polarizability: 707.260 -0.078 410.395 -0.052 0.070 377.522 Approx polarizability:1513.035 -0.1221091.821 -0.054 0.1821004.267 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 7 13:39:39 2008, MaxMem= 1009254400 cpu: 32.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 11 IXYZ=1 IStep= 2. Leave Link 106 at Fri Nov 7 13:39:39 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745129820 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 7 13:39:40 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Fri Nov 7 13:39:47 2008, MaxMem= 1009254400 cpu: 362.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 7 13:39:48 2008, MaxMem= 1009254400 cpu: 4.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Nov 7 13:39:48 2008, MaxMem= 1009254400 cpu: 11.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564471256 DIIS: error= 4.91D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564471256 IErMin= 1 ErrMin= 4.91D-05 ErrMax= 4.91D-05 EMaxC= 1.00D-01 BMatC= 4.84D-07 BMatP= 4.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.88D-06 MaxDP=4.38D-04 OVMax= 2.89D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.88D-06 CP: 1.00D+00 E= -1706.29564551005 Delta-E= -0.000000797486 Rises=F Damp=F DIIS: error= 4.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564551005 IErMin= 2 ErrMin= 4.31D-05 ErrMax= 4.31D-05 EMaxC= 1.00D-01 BMatC= 7.44D-08 BMatP= 4.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D+00 0.818D+00 Coeff: 0.182D+00 0.818D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=1.93D-04 DE=-7.97D-07 OVMax= 2.94D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.41D-06 CP: 1.00D+00 9.17D-01 E= -1706.29564547986 Delta-E= 0.000000030186 Rises=F Damp=F DIIS: error= 4.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564551005 IErMin= 2 ErrMin= 4.31D-05 ErrMax= 4.37D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 7.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-01 0.549D+00 0.474D+00 Coeff: -0.222D-01 0.549D+00 0.474D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=1.07D-04 DE= 3.02D-08 OVMax= 1.34D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.79D-07 CP: 1.00D+00 9.95D-01 4.67D-01 E= -1706.29564560137 Delta-E= -0.000000121502 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564560137 IErMin= 4 ErrMin= 6.91D-06 ErrMax= 6.91D-06 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 7.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.270D+00 0.252D+00 0.493D+00 Coeff: -0.148D-01 0.270D+00 0.252D+00 0.493D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=1.78D-05 DE=-1.22D-07 OVMax= 2.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 1.00D+00 9.93D-01 5.08D-01 6.84D-01 E= -1706.29564560395 Delta-E= -0.000000002584 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564560395 IErMin= 5 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 2.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-02 0.261D-01 0.299D-01 0.287D+00 0.659D+00 Coeff: -0.285D-02 0.261D-01 0.299D-01 0.287D+00 0.659D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=4.52D-06 DE=-2.58D-09 OVMax= 1.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 9.95D-01 5.10D-01 8.17D-01 5.37D-01 E= -1706.29564560423 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564560423 IErMin= 6 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 3.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-03-0.135D-01-0.913D-02 0.163D+00 0.497D+00 0.364D+00 Coeff: -0.318D-03-0.135D-01-0.913D-02 0.163D+00 0.497D+00 0.364D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.64D-08 MaxDP=2.71D-06 DE=-2.76D-10 OVMax= 8.89D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.29D-08 CP: 1.00D+00 9.95D-01 5.09D-01 8.07D-01 7.66D-01 CP: 4.63D-01 E= -1706.29564560454 Delta-E= -0.000000000311 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564560454 IErMin= 7 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 2.68D-12 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-03-0.922D-02-0.968D-02 0.225D-01 0.883D-01 0.122D+00 Coeff-Com: 0.786D+00 Coeff: 0.336D-03-0.922D-02-0.968D-02 0.225D-01 0.883D-01 0.122D+00 Coeff: 0.786D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=6.71D-07 DE=-3.11D-10 OVMax= 1.30D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 9.96D-01 5.09D-01 8.29D-01 7.63D-01 CP: 5.05D-01 9.48D-01 E= -1706.29564560453 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 4.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564560454 IErMin= 8 ErrMin= 4.39D-08 ErrMax= 4.39D-08 EMaxC= 1.00D-01 BMatC= 3.05D-13 BMatP= 2.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03-0.272D-02-0.354D-02-0.915D-02-0.164D-01 0.546D-02 Coeff-Com: 0.326D+00 0.700D+00 Coeff: 0.194D-03-0.272D-02-0.354D-02-0.915D-02-0.164D-01 0.546D-02 Coeff: 0.326D+00 0.700D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.53D-09 MaxDP=1.82D-07 DE= 3.64D-12 OVMax= 1.71D-06 SCF Done: E(RB+HF-LYP) = -1706.29564560 A.U. after 8 cycles Convg = 0.7531D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514742072D+02 PE=-1.023204257061D+04 EE= 4.477920937818D+03 Leave Link 502 at Fri Nov 7 13:40:13 2008, MaxMem= 1009254400 cpu: 953.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031879D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882840D-01 Leave Link 801 at Fri Nov 7 13:40:14 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.90D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.27D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.16D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.19D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.63D+05 Max=3.03D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.90D+05 Max=1.03D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.81D+06 Max=4.76D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.04D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.34D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.80D+07 Max=3.61D+09 LinEq1: Iter= 15 NonCon= 21 RMS=1.08D+08 Max=1.68D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.76D+08 Max=3.38D+10 LinEq1: Iter= 17 NonCon= 21 RMS=5.61D+08 Max=4.34D+10 LinEq1: Iter= 18 NonCon= 21 RMS=9.77D+08 Max=9.38D+10 LinEq1: Iter= 19 NonCon= 21 RMS=2.44D+09 Max=3.77D+11 LinEq1: Iter= 20 NonCon= 21 RMS=5.93D+09 Max=4.38D+11 LinEq1: Iter= 21 NonCon= 21 RMS=8.06D+09 Max=7.89D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.10D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.59D+09 Max=6.41D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.88D+09 Max=9.11D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.26D+09 Max=2.58D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.76D+09 Max=2.13D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.47D+09 Max=1.75D+11 LinEq1: Iter= 29 NonCon= 20 RMS=2.21D+09 Max=2.85D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.22D+09 Max=2.52D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.47D+09 Max=1.73D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.48D+09 Max=9.68D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.67D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.85D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.52D+08 Max=7.80D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.49D+08 Max=9.03D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.79D+08 Max=5.68D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.95D+08 Max=1.69D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.27D+08 Max=2.39D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.48D+08 Max=2.72D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.18D+08 Max=1.96D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.59D+08 Max=1.24D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.65D+07 Max=6.01D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.02D+07 Max=7.04D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.93D+07 Max=3.66D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.65D+07 Max=2.51D+09 LinEq1: Iter= 47 NonCon= 18 RMS=1.99D+07 Max=1.97D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.37D+07 Max=1.19D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.13D+07 Max=1.23D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.10D+06 Max=4.69D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.34D+06 Max=4.74D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.39D+06 Max=2.98D+08 LinEq1: Iter= 53 NonCon= 13 RMS=2.99D+06 Max=3.44D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.29D+06 Max=1.18D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.35D+06 Max=8.19D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.97D+05 Max=7.38D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.91D+05 Max=2.16D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.23D+05 Max=1.44D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.42D+05 Max=9.00D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.27D+05 Max=7.89D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.83D+04 Max=3.18D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.78D+04 Max=2.30D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.11D+04 Max=1.83D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.66D+04 Max=1.30D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.43D+04 Max=1.72D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.20D+03 Max=7.42D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.05D+03 Max=5.65D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.17D+03 Max=3.03D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.15D+03 Max=2.58D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.22D+03 Max=1.13D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.38D+02 Max=5.68D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.66D+02 Max=5.30D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.19D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.57D+01 Max=5.13D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.53D+01 Max=1.85D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.53D+00 Max=7.03D+02 LinEq1: Iter= 77 NonCon= 9 RMS=4.01D+00 Max=3.28D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.70D+00 Max=1.31D+02 LinEq1: Iter= 79 NonCon= 9 RMS=9.95D-01 Max=8.69D+01 LinEq1: Iter= 80 NonCon= 9 RMS=3.48D-01 Max=2.05D+01 LinEq1: Iter= 81 NonCon= 9 RMS=2.08D-01 Max=1.29D+01 LinEq1: Iter= 82 NonCon= 9 RMS=7.52D-02 Max=3.86D+00 LinEq1: Iter= 83 NonCon= 9 RMS=2.37D-02 Max=1.06D+00 LinEq1: Iter= 84 NonCon= 9 RMS=1.21D-02 Max=1.06D+00 LinEq1: Iter= 85 NonCon= 6 RMS=3.66D-03 Max=1.61D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.58D-04 Max=5.92D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.65D-04 Max=3.12D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.31D-05 Max=5.52D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.56D-05 Max=1.60D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.06D-05 Max=5.85D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.10D-06 Max=3.01D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.33D-06 Max=7.64D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.44D-07 Max=4.17D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.77D-07 Max=1.18D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.61D-08 Max=4.79D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.71D-08 Max=3.08D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.56D-08 Max=1.01D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.28D-09 Max=4.08D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.36D-09 Max=2.09D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.91D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707311D+03 2 -0.796529D-01 0.410401D+03 3 -0.519170D-01 0.697641D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.117696D+00 0.452902D+03 3 -0.678883D-01 0.663605D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.158160D+00 0.483354D+03 3 -0.966932D-01 0.629766D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.502659D+00 0.541494D+03 3 -0.343343D+00 0.517976D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267980D+05 2 0.944862D+01 0.860939D+03 3 0.633752D+01 0.799874D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8372.79 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.240364D+01 0.252300D+04 3 0.117490D+01 0.683073D+00 0.191398D+04 Isotropic polarizability for W= 0.140195 1413.60 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644936D+03 2 0.262637D+01 -0.138733D+04 3 0.342751D-02 -0.140850D+01 -0.512975D+03 Isotropic polarizability for W= 0.154452 -848.41 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707311D+03-0.796529D-01-0.519170D-01 2-0.796529D-01 0.410401D+03 0.697641D-01 3-0.519170D-01 0.697641D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.117696D+00-0.678883D-01 2-0.117696D+00 0.452902D+03 0.663605D-01 3-0.678883D-01 0.663605D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.158160D+00-0.966932D-01 2-0.158160D+00 0.483354D+03 0.629766D-01 3-0.966932D-01 0.629766D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.502659D+00-0.343343D+00 2-0.502659D+00 0.541494D+03 0.517976D-01 3-0.343343D+00 0.517976D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267980D+05 0.944862D+01 0.633752D+01 2 0.944862D+01 0.860939D+03 0.799874D-01 3 0.633752D+01 0.799874D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.240364D+01 0.117490D+01 2 0.240364D+01 0.252300D+04 0.683073D+00 3 0.117490D+01 0.683073D+00 0.191398D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644936D+03 0.262637D+01 0.342751D-02 2 0.262637D+01-0.138733D+04-0.140850D+01 3 0.342751D-02-0.140850D+01-0.512975D+03 Leave Link 1002 at Fri Nov 7 14:59:40 2008, MaxMem= 1009254400 cpu: 232293.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26562 -10.26551 -10.24990 -10.24092 Alpha occ. eigenvalues -- -10.24088 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42080 0.43031 0.44334 0.45500 0.47382 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67369 0.67414 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08748 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83370 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001485 -0.001601 0.002794 0.089898 2 Ag -0.008757 18.957049 0.086068 0.085732 0.075603 -0.005526 3 Ag -0.001485 0.086068 18.628691 0.016833 0.051500 0.057892 4 Ag -0.001601 0.085732 0.016833 18.629515 0.051900 0.012730 5 Ag 0.002794 0.075603 0.051500 0.051900 18.628241 0.061010 6 Ag 0.089898 -0.005526 0.057892 0.012730 0.061010 18.632523 7 Ag 0.090129 -0.005409 0.012760 0.057704 0.060760 0.047971 8 Ag 0.089832 -0.005433 0.012759 0.057961 0.013085 0.017427 9 Ag 0.089885 -0.005650 0.057855 0.012714 0.013069 0.056956 10 Ag 0.002829 0.075970 0.051309 0.051602 0.018042 0.013091 11 N 0.055469 0.000022 0.000364 0.000377 -0.000586 -0.004418 12 C -0.002510 0.000002 -0.000060 -0.000124 0.000049 -0.002532 13 C -0.002183 0.000002 -0.000124 -0.000060 0.000047 0.002225 14 C -0.002409 0.000000 0.000000 0.000063 -0.000022 -0.000631 15 H 0.012409 -0.000001 -0.000022 -0.000298 0.000051 0.001940 16 C -0.002408 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012328 -0.000001 -0.000295 -0.000022 0.000048 -0.003259 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002381 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090129 0.089832 0.089885 0.002829 0.055469 -0.002510 2 Ag -0.005409 -0.005433 -0.005650 0.075970 0.000022 0.000002 3 Ag 0.012760 0.012759 0.057855 0.051309 0.000364 -0.000060 4 Ag 0.057704 0.057961 0.012714 0.051602 0.000377 -0.000124 5 Ag 0.060760 0.013085 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047971 0.017427 0.056956 0.013091 -0.004418 -0.002532 7 Ag 18.632007 0.056646 0.017358 0.013106 -0.004463 0.002293 8 Ag 0.056646 18.632299 0.048192 0.060834 -0.004317 0.002220 9 Ag 0.017358 0.048192 18.632794 0.060846 -0.004528 -0.002544 10 Ag 0.013106 0.060834 0.060846 18.627703 -0.000587 0.000047 11 N -0.004463 -0.004317 -0.004528 -0.000587 6.325453 0.462148 12 C 0.002293 0.002220 -0.002544 0.000047 0.462148 5.281525 13 C -0.002558 -0.002541 0.002279 0.000048 0.461903 -0.197098 14 C 0.000664 0.000681 -0.000636 -0.000021 -0.043259 0.452216 15 H -0.003244 -0.003280 0.001950 0.000047 -0.026679 0.328418 16 C -0.000634 -0.000620 0.000657 -0.000022 -0.043401 -0.028684 17 H 0.001951 0.001925 -0.003223 0.000052 -0.026556 0.006377 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076347 19 H -0.000293 -0.000291 0.000152 0.000001 0.003476 -0.018068 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000805 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004177 13 14 15 16 17 18 1 Ag -0.002183 -0.002409 0.012409 -0.002408 0.012328 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000063 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002225 -0.000631 0.001940 0.000670 -0.003259 0.000010 7 Ag -0.002558 0.000664 -0.003244 -0.000634 0.001951 0.000011 8 Ag -0.002541 0.000681 -0.003280 -0.000620 0.001925 0.000009 9 Ag 0.002279 -0.000636 0.001950 0.000657 -0.003223 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.461903 -0.043259 -0.026679 -0.043401 -0.026556 -0.035029 12 C -0.197098 0.452216 0.328418 -0.028684 0.006377 -0.076347 13 C 5.280973 -0.028883 0.006394 0.452608 0.328379 -0.076327 14 C -0.028883 5.089323 -0.050727 -0.057355 -0.000956 0.527942 15 H 0.006394 -0.050727 0.482368 -0.000961 -0.000069 0.004420 16 C 0.452608 -0.057355 -0.000961 5.089034 -0.050638 0.527561 17 H 0.328379 -0.000956 -0.000069 -0.050638 0.482260 0.004411 18 C -0.076327 0.527942 0.004420 0.527561 0.004411 5.005403 19 H 0.000809 0.312919 0.001971 0.004626 0.000004 -0.018131 20 H -0.018048 0.004622 0.000004 0.312853 0.001973 -0.018156 21 H 0.004174 -0.024608 -0.000068 -0.024622 -0.000069 0.324390 19 20 21 1 Ag 0.002386 0.002381 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003476 0.003477 -0.000182 12 C -0.018068 0.000805 0.004177 13 C 0.000809 -0.018048 0.004174 14 C 0.312919 0.004622 -0.024608 15 H 0.001971 0.000004 -0.000068 16 C 0.004626 0.312853 -0.024622 17 H 0.000004 0.001973 -0.000069 18 C -0.018131 -0.018156 0.324390 19 H 0.473445 -0.000076 -0.001647 20 H -0.000076 0.473522 -0.001648 21 H -0.001647 -0.001648 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249671 3 Ag 0.025906 4 Ag 0.024988 5 Ag 0.024429 6 Ag 0.022175 7 Ag 0.023105 8 Ag 0.022476 9 Ag 0.022168 10 Ag 0.025104 11 N -0.118684 12 C -0.212313 13 C -0.212020 14 C -0.178922 15 H 0.245377 16 C -0.178704 17 H 0.245380 18 C -0.166428 19 H 0.238575 20 H 0.238578 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249671 3 Ag 0.025906 4 Ag 0.024988 5 Ag 0.024429 6 Ag 0.022175 7 Ag 0.023105 8 Ag 0.022476 9 Ag 0.022168 10 Ag 0.025104 11 N -0.118684 12 C 0.033064 13 C 0.033361 14 C 0.059653 15 H 0.000000 16 C 0.059874 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0027 Z= -0.0010 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8997 YY= -226.3549 ZZ= -236.6858 XY= 0.0589 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3747 ZZ= -21.7057 XY= 0.0589 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9178 YYY= 0.0195 ZZZ= 0.0583 XYY= 64.5358 XXY= -0.0667 XXZ= -0.0053 XZZ= 135.7821 YZZ= 0.0312 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1995 YYYY= -2406.1742 ZZZZ= -2207.0628 XXXY= 1.4738 XXXZ= 0.8238 YYYX= -0.0489 YYYZ= -0.0373 ZZZX= -0.3241 ZZZY= -0.2147 XXYY= -2540.3515 XXZZ= -3001.1791 YYZZ= -782.6897 XXYZ= 1.2821 YYXZ= -0.0289 ZZXY= -0.1517 N-N= 3.261274512982D+03 E-N=-1.023204257130D+04 KE= 7.865514742072D+02 Exact polarizability: 707.311 -0.080 410.401 -0.052 0.070 377.532 Approx polarizability:1513.025 -0.1211091.856 -0.054 0.1821004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 7 14:59:41 2008, MaxMem= 1009254400 cpu: 33.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 11 IXYZ=2 IStep= 1. Leave Link 106 at Fri Nov 7 14:59:42 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745076556 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 7 14:59:42 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Fri Nov 7 14:59:50 2008, MaxMem= 1009254400 cpu: 351.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 7 14:59:51 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Nov 7 14:59:51 2008, MaxMem= 1009254400 cpu: 11.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564474781 DIIS: error= 4.91D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564474781 IErMin= 1 ErrMin= 4.91D-05 ErrMax= 4.91D-05 EMaxC= 1.00D-01 BMatC= 4.84D-07 BMatP= 4.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.88D-06 MaxDP=4.38D-04 OVMax= 2.89D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.88D-06 CP: 1.00D+00 E= -1706.29564554537 Delta-E= -0.000000797555 Rises=F Damp=F DIIS: error= 4.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564554537 IErMin= 2 ErrMin= 4.31D-05 ErrMax= 4.31D-05 EMaxC= 1.00D-01 BMatC= 7.43D-08 BMatP= 4.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D+00 0.818D+00 Coeff: 0.182D+00 0.818D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=1.92D-04 DE=-7.98D-07 OVMax= 2.94D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.41D-06 CP: 1.00D+00 9.18D-01 E= -1706.29564551513 Delta-E= 0.000000030236 Rises=F Damp=F DIIS: error= 4.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564554537 IErMin= 2 ErrMin= 4.31D-05 ErrMax= 4.37D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 7.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-01 0.549D+00 0.474D+00 Coeff: -0.222D-01 0.549D+00 0.474D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=1.06D-04 DE= 3.02D-08 OVMax= 1.34D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.80D-07 CP: 1.00D+00 9.95D-01 4.67D-01 E= -1706.29564563658 Delta-E= -0.000000121451 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564563658 IErMin= 4 ErrMin= 6.91D-06 ErrMax= 6.91D-06 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 7.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.270D+00 0.252D+00 0.492D+00 Coeff: -0.148D-01 0.270D+00 0.252D+00 0.492D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=1.78D-05 DE=-1.21D-07 OVMax= 2.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 1.00D+00 9.93D-01 5.08D-01 6.83D-01 E= -1706.29564563911 Delta-E= -0.000000002530 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564563911 IErMin= 5 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 3.50D-10 BMatP= 2.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-02 0.264D-01 0.301D-01 0.288D+00 0.659D+00 Coeff: -0.286D-02 0.264D-01 0.301D-01 0.288D+00 0.659D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=4.52D-06 DE=-2.53D-09 OVMax= 1.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 9.95D-01 5.10D-01 8.17D-01 5.35D-01 E= -1706.29564563945 Delta-E= -0.000000000331 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564563945 IErMin= 6 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 3.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-03-0.135D-01-0.913D-02 0.163D+00 0.496D+00 0.364D+00 Coeff: -0.318D-03-0.135D-01-0.913D-02 0.163D+00 0.496D+00 0.364D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.65D-08 MaxDP=2.71D-06 DE=-3.31D-10 OVMax= 8.89D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.28D-08 CP: 1.00D+00 9.95D-01 5.09D-01 8.06D-01 7.65D-01 CP: 4.64D-01 E= -1706.29564563975 Delta-E= -0.000000000307 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564563975 IErMin= 7 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 2.67D-12 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-03-0.922D-02-0.967D-02 0.224D-01 0.879D-01 0.121D+00 Coeff-Com: 0.787D+00 Coeff: 0.337D-03-0.922D-02-0.967D-02 0.224D-01 0.879D-01 0.121D+00 Coeff: 0.787D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=6.70D-07 DE=-3.07D-10 OVMax= 1.30D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 9.96D-01 5.09D-01 8.29D-01 7.62D-01 CP: 5.06D-01 9.49D-01 E= -1706.29564563978 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 4.38D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29564563978 IErMin= 8 ErrMin= 4.38D-08 ErrMax= 4.38D-08 EMaxC= 1.00D-01 BMatC= 3.04D-13 BMatP= 2.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03-0.271D-02-0.354D-02-0.915D-02-0.164D-01 0.532D-02 Coeff-Com: 0.326D+00 0.700D+00 Coeff: 0.194D-03-0.271D-02-0.354D-02-0.915D-02-0.164D-01 0.532D-02 Coeff: 0.326D+00 0.700D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.53D-09 MaxDP=1.82D-07 DE=-2.82D-11 OVMax= 1.71D-06 SCF Done: E(RB+HF-LYP) = -1706.29564564 A.U. after 8 cycles Convg = 0.7528D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514756813D+02 PE=-1.023204256014D+04 EE= 4.477920931160D+03 Leave Link 502 at Fri Nov 7 15:00:17 2008, MaxMem= 1009254400 cpu: 1075.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031888D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882903D-01 Leave Link 801 at Fri Nov 7 15:00:18 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.91D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.27D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.16D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.18D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.62D+05 Max=3.05D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.87D+05 Max=1.03D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.79D+06 Max=4.74D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.11D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.32D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.52D+07 Max=3.68D+09 LinEq1: Iter= 15 NonCon= 21 RMS=8.43D+07 Max=8.57D+09 LinEq1: Iter= 16 NonCon= 21 RMS=2.81D+08 Max=3.41D+10 LinEq1: Iter= 17 NonCon= 21 RMS=5.58D+08 Max=4.50D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.82D+08 Max=7.56D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.08D+09 Max=7.05D+10 LinEq1: Iter= 20 NonCon= 21 RMS=1.50D+09 Max=1.37D+11 LinEq1: Iter= 21 NonCon= 21 RMS=3.96D+09 Max=6.66D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.02D+09 Max=3.66D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.59D+09 Max=6.43D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.86D+09 Max=9.11D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.12D+09 Max=2.53D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.17D+09 Max=1.47D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.03D+09 Max=1.64D+11 LinEq1: Iter= 29 NonCon= 20 RMS=2.18D+09 Max=2.91D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.21D+09 Max=2.06D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.34D+09 Max=1.71D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.48D+09 Max=7.33D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.13D+09 Max=7.47D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.90D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.55D+08 Max=7.91D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.50D+08 Max=9.45D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.87D+08 Max=5.95D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.00D+08 Max=2.11D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.08D+08 Max=1.70D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.62D+08 Max=2.60D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.00D+08 Max=2.18D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.39D+08 Max=1.25D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.74D+07 Max=6.56D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.58D+07 Max=5.80D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.93D+07 Max=3.88D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.78D+07 Max=2.83D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.04D+07 Max=1.99D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.36D+07 Max=1.12D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.12D+07 Max=1.26D+09 LinEq1: Iter= 50 NonCon= 15 RMS=6.25D+06 Max=4.19D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.24D+06 Max=4.27D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.37D+06 Max=3.05D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.70D+06 Max=3.56D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.11D+06 Max=1.13D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.22D+06 Max=7.16D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.03D+05 Max=7.49D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.77D+05 Max=2.18D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.10D+05 Max=1.41D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.35D+05 Max=8.74D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.16D+05 Max=6.88D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.53D+04 Max=2.76D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.65D+04 Max=2.13D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.83D+04 Max=2.25D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.67D+04 Max=1.80D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.79D+04 Max=2.18D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.03D+04 Max=5.65D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.01D+03 Max=3.31D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.08D+03 Max=3.14D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.10D+03 Max=2.47D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.19D+03 Max=1.11D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.36D+02 Max=5.59D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.64D+02 Max=5.27D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.20D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.58D+01 Max=5.11D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.49D+01 Max=1.77D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.88D+00 Max=7.82D+02 LinEq1: Iter= 77 NonCon= 9 RMS=4.12D+00 Max=3.54D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.75D+00 Max=1.33D+02 LinEq1: Iter= 79 NonCon= 9 RMS=1.03D+00 Max=8.65D+01 LinEq1: Iter= 80 NonCon= 9 RMS=3.61D-01 Max=1.95D+01 LinEq1: Iter= 81 NonCon= 9 RMS=2.12D-01 Max=1.28D+01 LinEq1: Iter= 82 NonCon= 9 RMS=7.62D-02 Max=3.95D+00 LinEq1: Iter= 83 NonCon= 9 RMS=2.39D-02 Max=1.06D+00 LinEq1: Iter= 84 NonCon= 9 RMS=1.23D-02 Max=1.04D+00 LinEq1: Iter= 85 NonCon= 6 RMS=3.68D-03 Max=1.65D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.62D-04 Max=5.93D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.69D-04 Max=3.18D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.42D-05 Max=5.69D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.58D-05 Max=1.60D-03 LinEq1: Iter= 90 NonCon= 6 RMS=9.40D-06 Max=5.97D-04 LinEq1: Iter= 91 NonCon= 6 RMS=3.90D-06 Max=2.82D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.32D-06 Max=7.55D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.84D-07 Max=4.34D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.98D-07 Max=1.35D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.02D-07 Max=4.47D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.78D-08 Max=2.95D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.60D-08 Max=9.84D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.23D-09 Max=4.28D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.40D-09 Max=2.16D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707311D+03 2 -0.768607D-01 0.410401D+03 3 -0.518048D-01 0.697689D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853852D+03 2 -0.116749D+00 0.452902D+03 3 -0.678120D-01 0.663828D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.156264D+00 0.483354D+03 3 -0.964947D-01 0.629681D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.518829D+00 0.541494D+03 3 -0.342866D+00 0.518150D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267991D+05 2 0.124758D+02 0.860936D+03 3 0.633384D+01 0.793501D-01 0.818721D+03 Isotropic polarizability for W= 0.123144 -8373.16 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.279597D+01 0.252299D+04 3 0.117453D+01 0.683542D+00 0.191398D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644939D+03 2 0.263575D+01 -0.138735D+04 3 0.458358D-02 -0.141494D+01 -0.512995D+03 Isotropic polarizability for W= 0.154452 -848.43 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707311D+03-0.768607D-01-0.518048D-01 2-0.768607D-01 0.410401D+03 0.697689D-01 3-0.518048D-01 0.697689D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853852D+03-0.116749D+00-0.678120D-01 2-0.116749D+00 0.452902D+03 0.663828D-01 3-0.678120D-01 0.663828D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.156264D+00-0.964947D-01 2-0.156264D+00 0.483354D+03 0.629681D-01 3-0.964947D-01 0.629681D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.518829D+00-0.342866D+00 2-0.518829D+00 0.541494D+03 0.518150D-01 3-0.342866D+00 0.518150D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267991D+05 0.124758D+02 0.633384D+01 2 0.124758D+02 0.860936D+03 0.793501D-01 3 0.633384D+01 0.793501D-01 0.818721D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.279597D+01 0.117453D+01 2 0.279597D+01 0.252299D+04 0.683542D+00 3 0.117453D+01 0.683542D+00 0.191398D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644939D+03 0.263575D+01 0.458358D-02 2 0.263575D+01-0.138735D+04-0.141494D+01 3 0.458358D-02-0.141494D+01-0.512995D+03 Leave Link 1002 at Fri Nov 7 16:21:50 2008, MaxMem= 1009254400 cpu: 237592.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26561 -10.26552 -10.24990 -10.24092 Alpha occ. eigenvalues -- -10.24088 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13650 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25763 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37029 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47382 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001498 -0.001588 0.002794 0.089866 2 Ag -0.008757 18.957049 0.086111 0.085688 0.075603 -0.005512 3 Ag -0.001498 0.086111 18.628673 0.016833 0.051500 0.057884 4 Ag -0.001588 0.085688 0.016833 18.629533 0.051901 0.012733 5 Ag 0.002794 0.075603 0.051500 0.051901 18.628241 0.061004 6 Ag 0.089866 -0.005512 0.057884 0.012733 0.061004 18.632524 7 Ag 0.090162 -0.005423 0.012757 0.057712 0.060766 0.047970 8 Ag 0.089864 -0.005446 0.012756 0.057969 0.013087 0.017427 9 Ag 0.089852 -0.005636 0.057847 0.012716 0.013067 0.056933 10 Ag 0.002829 0.075970 0.051308 0.051602 0.018042 0.013089 11 N 0.055469 0.000022 0.000366 0.000375 -0.000586 -0.004406 12 C -0.002195 0.000002 -0.000060 -0.000125 0.000049 -0.002535 13 C -0.002498 0.000002 -0.000123 -0.000060 0.000047 0.002236 14 C -0.002415 0.000000 0.000000 0.000062 -0.000022 -0.000629 15 H 0.012397 -0.000001 -0.000021 -0.000297 0.000050 0.001941 16 C -0.002403 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012339 -0.000001 -0.000296 -0.000022 0.000048 -0.003256 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002387 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090162 0.089864 0.089852 0.002829 0.055469 -0.002195 2 Ag -0.005423 -0.005446 -0.005636 0.075970 0.000022 0.000002 3 Ag 0.012757 0.012756 0.057847 0.051308 0.000366 -0.000060 4 Ag 0.057712 0.057969 0.012716 0.051602 0.000375 -0.000125 5 Ag 0.060766 0.013087 0.013067 0.018042 -0.000586 0.000049 6 Ag 0.047970 0.017427 0.056933 0.013089 -0.004406 -0.002535 7 Ag 18.632007 0.056668 0.017358 0.013109 -0.004475 0.002282 8 Ag 0.056668 18.632299 0.048193 0.060840 -0.004329 0.002209 9 Ag 0.017358 0.048193 18.632795 0.060840 -0.004516 -0.002546 10 Ag 0.013109 0.060840 0.060840 18.627703 -0.000587 0.000047 11 N -0.004475 -0.004329 -0.004516 -0.000587 6.325452 0.461870 12 C 0.002282 0.002209 -0.002546 0.000047 0.461870 5.280895 13 C -0.002555 -0.002538 0.002291 0.000048 0.462181 -0.197098 14 C 0.000664 0.000681 -0.000634 -0.000021 -0.043407 0.452575 15 H -0.003247 -0.003283 0.001951 0.000047 -0.026562 0.328374 16 C -0.000636 -0.000622 0.000657 -0.000022 -0.043254 -0.028891 17 H 0.001950 0.001924 -0.003220 0.000052 -0.026672 0.006396 18 C 0.000011 0.000009 0.000010 0.000000 -0.035029 -0.076308 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018049 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000810 21 H -0.000014 -0.000013 -0.000014 0.000000 -0.000182 0.004172 13 14 15 16 17 18 1 Ag -0.002498 -0.002415 0.012397 -0.002403 0.012339 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000123 0.000000 -0.000021 0.000062 -0.000296 -0.000002 4 Ag -0.000060 0.000062 -0.000297 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000050 -0.000022 0.000048 0.000000 6 Ag 0.002236 -0.000629 0.001941 0.000671 -0.003256 0.000009 7 Ag -0.002555 0.000664 -0.003247 -0.000636 0.001950 0.000011 8 Ag -0.002538 0.000681 -0.003283 -0.000622 0.001924 0.000009 9 Ag 0.002291 -0.000634 0.001951 0.000657 -0.003220 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462181 -0.043407 -0.026562 -0.043254 -0.026672 -0.035029 12 C -0.197098 0.452575 0.328374 -0.028891 0.006396 -0.076308 13 C 5.281604 -0.028676 0.006375 0.452249 0.328422 -0.076366 14 C -0.028676 5.089093 -0.050646 -0.057355 -0.000961 0.527560 15 H 0.006375 -0.050646 0.482207 -0.000956 -0.000069 0.004409 16 C 0.452249 -0.057355 -0.000956 5.089264 -0.050719 0.527943 17 H 0.328422 -0.000961 -0.000069 -0.050719 0.482421 0.004422 18 C -0.076366 0.527560 0.004409 0.527943 0.004422 5.005403 19 H 0.000805 0.312864 0.001972 0.004622 0.000004 -0.018162 20 H -0.018066 0.004625 0.000004 0.312909 0.001972 -0.018125 21 H 0.004179 -0.024627 -0.000069 -0.024603 -0.000068 0.324391 19 20 21 1 Ag 0.002387 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000013 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018049 0.000810 0.004172 13 C 0.000805 -0.018066 0.004179 14 C 0.312864 0.004625 -0.024627 15 H 0.001972 0.000004 -0.000069 16 C 0.004622 0.312909 -0.024603 17 H 0.000004 0.001972 -0.000068 18 C -0.018162 -0.018125 0.324391 19 H 0.473510 -0.000076 -0.001648 20 H -0.000076 0.473457 -0.001647 21 H -0.001648 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025914 4 Ag 0.024979 5 Ag 0.024429 6 Ag 0.022203 7 Ag 0.023076 8 Ag 0.022448 9 Ag 0.022196 10 Ag 0.025104 11 N -0.118683 12 C -0.211873 13 C -0.212460 14 C -0.178733 15 H 0.245423 16 C -0.178894 17 H 0.245334 18 C -0.166428 19 H 0.238585 20 H 0.238569 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025914 4 Ag 0.024979 5 Ag 0.024429 6 Ag 0.022203 7 Ag 0.023076 8 Ag 0.022448 9 Ag 0.022196 10 Ag 0.025104 11 N -0.118683 12 C 0.033551 13 C 0.032874 14 C 0.059852 15 H 0.000000 16 C 0.059675 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0008 Z= -0.0010 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8997 YY= -226.3549 ZZ= -236.6858 XY= 0.0444 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0804 YY= -11.3747 ZZ= -21.7057 XY= 0.0444 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9174 YYY= 0.0616 ZZZ= 0.0583 XYY= 64.5358 XXY= 0.0675 XXZ= -0.0050 XZZ= 135.7822 YZZ= 0.0336 YYZ= 0.0096 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.2000 YYYY= -2406.1745 ZZZZ= -2207.0627 XXXY= 0.4662 XXXZ= 0.8212 YYYX= -0.3038 YYYZ= -0.0374 ZZZX= -0.3238 ZZZY= -0.2147 XXYY= -2540.3520 XXZZ= -3001.1791 YYZZ= -782.6897 XXYZ= 1.2819 YYXZ= -0.0294 ZZXY= -0.1716 N-N= 3.261274507656D+03 E-N=-1.023204256020D+04 KE= 7.865514756813D+02 Exact polarizability: 707.311 -0.077 410.401 -0.052 0.070 377.532 Approx polarizability:1513.025 -0.1241091.856 -0.054 0.1821004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 7 16:21:52 2008, MaxMem= 1009254400 cpu: 29.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 11 IXYZ=2 IStep= 2. Leave Link 106 at Fri Nov 7 16:21:52 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2744959009 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 7 16:21:53 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Fri Nov 7 16:22:01 2008, MaxMem= 1009254400 cpu: 347.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 7 16:22:01 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Nov 7 16:22:02 2008, MaxMem= 1009254400 cpu: 17.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564607856 DIIS: error= 3.49D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564607856 IErMin= 1 ErrMin= 3.49D-05 ErrMax= 3.49D-05 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.18D-06 MaxDP=2.05D-04 OVMax= 2.43D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.18D-06 CP: 1.00D+00 E= -1706.29564656600 Delta-E= -0.000000487437 Rises=F Damp=F DIIS: error= 7.90D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564656600 IErMin= 2 ErrMin= 7.90D-06 ErrMax= 7.90D-06 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.908D-01 0.109D+01 Coeff: -0.908D-01 0.109D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.00D-07 MaxDP=2.04D-05 DE=-4.87D-07 OVMax= 4.98D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 6.26D-07 CP: 1.00D+00 1.07D+00 E= -1706.29564656836 Delta-E= -0.000000002362 Rises=F Damp=F DIIS: error= 4.90D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564656836 IErMin= 3 ErrMin= 4.90D-06 ErrMax= 4.90D-06 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 2.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-01 0.576D+00 0.476D+00 Coeff: -0.516D-01 0.576D+00 0.476D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.70D-07 MaxDP=1.36D-05 DE=-2.36D-09 OVMax= 5.64D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.88D-07 CP: 1.00D+00 1.08D+00 3.37D-01 E= -1706.29564657115 Delta-E= -0.000000002797 Rises=F Damp=F DIIS: error= 3.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564657115 IErMin= 4 ErrMin= 3.36D-06 ErrMax= 3.36D-06 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.875D-02 0.830D-01 0.412D+00 0.514D+00 Coeff: -0.875D-02 0.830D-01 0.412D+00 0.514D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=6.03D-06 DE=-2.80D-09 OVMax= 2.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.09D+00 5.69D-01 6.37D-01 E= -1706.29564657327 Delta-E= -0.000000002119 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564657327 IErMin= 5 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 2.54D-11 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-02 0.159D-01 0.214D+00 0.261D+00 0.511D+00 Coeff: -0.212D-02 0.159D-01 0.214D+00 0.261D+00 0.511D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.70D-08 MaxDP=1.84D-06 DE=-2.12D-09 OVMax= 2.63D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.61D-08 CP: 1.00D+00 1.09D+00 6.21D-01 6.64D-01 7.49D-01 E= -1706.29564657322 Delta-E= 0.000000000051 Rises=F Damp=F DIIS: error= 8.21D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564657327 IErMin= 6 ErrMin= 8.21D-08 ErrMax= 8.21D-08 EMaxC= 1.00D-01 BMatC= 2.34D-12 BMatP= 2.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.690D-03-0.102D-01 0.496D-01 0.566D-01 0.218D+00 0.685D+00 Coeff: 0.690D-03-0.102D-01 0.496D-01 0.566D-01 0.218D+00 0.685D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=5.76D-07 DE= 5.09D-11 OVMax= 3.60D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 1.09D+00 6.36D-01 6.83D-01 8.29D-01 CP: 1.07D+00 E= -1706.29564657343 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 2.64D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564657343 IErMin= 7 ErrMin= 2.64D-08 ErrMax= 2.64D-08 EMaxC= 1.00D-01 BMatC= 4.21D-13 BMatP= 2.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.801D-03-0.904D-02-0.138D-01-0.171D-01-0.570D-02 0.308D+00 Coeff-Com: 0.736D+00 Coeff: 0.801D-03-0.904D-02-0.138D-01-0.171D-01-0.570D-02 0.308D+00 Coeff: 0.736D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=3.85D-07 DE=-2.07D-10 OVMax= 3.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.85D-09 CP: 1.00D+00 1.09D+00 6.40D-01 7.01D-01 8.68D-01 CP: 1.26D+00 1.10D+00 E= -1706.29564657269 Delta-E= 0.000000000736 Rises=F Damp=F DIIS: error= 2.87D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564657343 IErMin= 7 ErrMin= 2.64D-08 ErrMax= 2.87D-08 EMaxC= 1.00D-01 BMatC= 9.08D-14 BMatP= 4.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-03-0.180D-02-0.464D-02-0.758D-02-0.325D-01 0.206D-01 Coeff-Com: 0.307D+00 0.718D+00 Coeff: 0.174D-03-0.180D-02-0.464D-02-0.758D-02-0.325D-01 0.206D-01 Coeff: 0.307D+00 0.718D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=2.24D-07 DE= 7.36D-10 OVMax= 1.21D-06 SCF Done: E(RB+HF-LYP) = -1706.29564657 A.U. after 8 cycles Convg = 0.6023D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514673464D+02 PE=-1.023204253307D+04 EE= 4.477920923248D+03 Leave Link 502 at Fri Nov 7 16:22:23 2008, MaxMem= 1009254400 cpu: 980.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031873D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882847D-01 Leave Link 801 at Fri Nov 7 16:22:23 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.91D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.27D+03 Max=9.62D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.18D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.63D+05 Max=3.05D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.90D+05 Max=1.04D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.80D+06 Max=4.76D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.61D+07 Max=3.67D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.59D+07 Max=1.09D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.07D+08 Max=2.22D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.62D+08 Max=4.36D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.30D+08 Max=8.22D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.25D+09 Max=1.04D+11 LinEq1: Iter= 20 NonCon= 21 RMS=3.74D+09 Max=4.89D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.76D+09 Max=7.29D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.11D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.61D+09 Max=6.45D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.12D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.11D+09 Max=2.56D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.13D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 20 RMS=1.91D+09 Max=1.21D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.17D+09 Max=2.84D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.15D+09 Max=1.89D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.37D+09 Max=1.48D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.47D+09 Max=9.18D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.64D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=9.68D+10 LinEq1: Iter= 35 NonCon= 18 RMS=8.26D+08 Max=7.34D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.40D+08 Max=9.47D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.80D+08 Max=5.78D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.93D+08 Max=3.19D+10 LinEq1: Iter= 39 NonCon= 18 RMS=3.00D+08 Max=2.86D+10 LinEq1: Iter= 40 NonCon= 18 RMS=3.54D+08 Max=2.81D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.28D+08 Max=2.23D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.62D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.79D+07 Max=6.11D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.64D+07 Max=6.18D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.87D+07 Max=3.78D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.98D+07 Max=2.73D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.19D+07 Max=2.27D+09 LinEq1: Iter= 48 NonCon= 17 RMS=1.44D+07 Max=1.25D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.35D+07 Max=1.26D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.12D+06 Max=5.13D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.95D+06 Max=4.46D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.96D+06 Max=3.21D+08 LinEq1: Iter= 53 NonCon= 14 RMS=3.02D+06 Max=3.96D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.25D+06 Max=1.23D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.90D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.48D+05 Max=4.87D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.89D+05 Max=2.17D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.27D+05 Max=1.75D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.36D+05 Max=8.93D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.16D+05 Max=6.59D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.75D+04 Max=2.69D+06 LinEq1: Iter= 62 NonCon= 9 RMS=6.01D+04 Max=4.12D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.05D+04 Max=2.09D+06 LinEq1: Iter= 64 NonCon= 9 RMS=3.12D+04 Max=3.58D+06 LinEq1: Iter= 65 NonCon= 9 RMS=2.09D+04 Max=1.79D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.15D+04 Max=4.58D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.30D+03 Max=2.39D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.01D+03 Max=3.06D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.12D+03 Max=2.51D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.21D+03 Max=1.11D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.40D+02 Max=5.63D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.66D+02 Max=5.28D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.47D+02 Max=2.20D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.63D+01 Max=5.09D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.51D+01 Max=1.78D+03 LinEq1: Iter= 76 NonCon= 9 RMS=8.84D+00 Max=6.97D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.24D+00 Max=2.16D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.53D+00 Max=1.04D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.41D-01 Max=3.81D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.76D-01 Max=1.66D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.53D-01 Max=8.27D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.49D-02 Max=2.66D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.61D-02 Max=1.31D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.27D-03 Max=8.91D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.11D-03 Max=2.88D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.18D-04 Max=6.01D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.73D-04 Max=3.26D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.52D-05 Max=5.77D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.60D-05 Max=1.53D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.03D-05 Max=6.56D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.03D-06 Max=2.95D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.36D-06 Max=7.71D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.78D-07 Max=4.93D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.84D-07 Max=1.39D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.27D-08 Max=4.72D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.60D-08 Max=3.03D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.58D-08 Max=1.01D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.32D-09 Max=4.25D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.56D-09 Max=2.16D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.07D-09 Max=5.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707311D+03 2 -0.783135D-01 0.410401D+03 3 -0.318260D-01 0.697663D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.117260D+00 0.452902D+03 3 -0.496127D-01 0.663620D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.35 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979652D+03 2 -0.157284D+00 0.483354D+03 3 -0.671535D-01 0.629582D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510938D+00 0.541494D+03 3 -0.253774D+00 0.517364D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267998D+05 2 0.109626D+02 0.860938D+03 3 0.401956D+01 0.806644D-01 0.818723D+03 Isotropic polarizability for W= 0.123144 -8373.39 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196195D+03 2 0.259962D+01 0.252300D+04 3 0.102076D+01 0.686075D+00 0.191397D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644935D+03 2 0.263065D+01 -0.138734D+04 3 0.715280D-01 -0.140877D+01 -0.512967D+03 Isotropic polarizability for W= 0.154452 -848.41 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707311D+03-0.783135D-01-0.318260D-01 2-0.783135D-01 0.410401D+03 0.697663D-01 3-0.318260D-01 0.697663D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.117260D+00-0.496127D-01 2-0.117260D+00 0.452902D+03 0.663620D-01 3-0.496127D-01 0.663620D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979652D+03-0.157284D+00-0.671535D-01 2-0.157284D+00 0.483354D+03 0.629582D-01 3-0.671535D-01 0.629582D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510938D+00-0.253774D+00 2-0.510938D+00 0.541494D+03 0.517364D-01 3-0.253774D+00 0.517364D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267998D+05 0.109626D+02 0.401956D+01 2 0.109626D+02 0.860938D+03 0.806644D-01 3 0.401956D+01 0.806644D-01 0.818723D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196195D+03 0.259962D+01 0.102076D+01 2 0.259962D+01 0.252300D+04 0.686075D+00 3 0.102076D+01 0.686075D+00 0.191397D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644935D+03 0.263065D+01 0.715280D-01 2 0.263065D+01-0.138734D+04-0.140877D+01 3 0.715280D-01-0.140877D+01-0.512967D+03 Leave Link 1002 at Fri Nov 7 17:47:50 2008, MaxMem= 1009254400 cpu: 244600.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67470 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76637 Alpha virt. eigenvalues -- 0.76658 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94879 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12991 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002797 0.089876 2 Ag -0.008757 18.957048 0.086089 0.085710 0.075620 -0.005529 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051494 0.057887 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051894 0.012729 5 Ag 0.002797 0.075620 0.051494 0.051894 18.628214 0.061006 6 Ag 0.089876 -0.005529 0.057887 0.012729 0.061006 18.632562 7 Ag 0.090139 -0.005426 0.012756 0.057708 0.060762 0.047984 8 Ag 0.089854 -0.005429 0.012760 0.057966 0.013087 0.017427 9 Ag 0.089875 -0.005633 0.057851 0.012718 0.013069 0.056945 10 Ag 0.002825 0.075954 0.051315 0.051609 0.018042 0.013089 11 N 0.055469 0.000022 0.000365 0.000376 -0.000587 -0.004427 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002532 13 C -0.002339 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000631 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001942 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000669 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003254 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090139 0.089854 0.089875 0.002825 0.055469 -0.002352 2 Ag -0.005426 -0.005429 -0.005633 0.075954 0.000022 0.000002 3 Ag 0.012756 0.012760 0.057851 0.051315 0.000365 -0.000060 4 Ag 0.057708 0.057966 0.012718 0.051609 0.000376 -0.000124 5 Ag 0.060762 0.013087 0.013069 0.018042 -0.000587 0.000049 6 Ag 0.047984 0.017427 0.056945 0.013089 -0.004427 -0.002532 7 Ag 18.632045 0.056657 0.017358 0.013107 -0.004484 0.002286 8 Ag 0.056657 18.632261 0.048179 0.060837 -0.004308 0.002215 9 Ag 0.017358 0.048179 18.632757 0.060844 -0.004507 -0.002547 10 Ag 0.013107 0.060837 0.060844 18.627729 -0.000586 0.000047 11 N -0.004484 -0.004308 -0.004507 -0.000586 6.325456 0.462009 12 C 0.002286 0.002215 -0.002547 0.000047 0.462009 5.281208 13 C -0.002555 -0.002541 0.002286 0.000048 0.462042 -0.197097 14 C 0.000662 0.000683 -0.000634 -0.000021 -0.043333 0.452396 15 H -0.003243 -0.003285 0.001950 0.000047 -0.026621 0.328396 16 C -0.000636 -0.000620 0.000659 -0.000022 -0.043328 -0.028788 17 H 0.001952 0.001923 -0.003224 0.000051 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018059 20 H 0.000152 0.000149 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002339 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000631 0.001942 0.000669 -0.003254 0.000010 7 Ag -0.002555 0.000662 -0.003243 -0.000636 0.001952 0.000011 8 Ag -0.002541 0.000683 -0.003285 -0.000620 0.001923 0.000009 9 Ag 0.002286 -0.000634 0.001950 0.000659 -0.003224 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000051 0.000000 11 N 0.462042 -0.043333 -0.026621 -0.043328 -0.026614 -0.035029 12 C -0.197097 0.452396 0.328396 -0.028788 0.006386 -0.076327 13 C 5.281285 -0.028780 0.006385 0.452429 0.328401 -0.076346 14 C -0.028780 5.089208 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482288 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089148 -0.050678 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050678 0.482340 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005403 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324390 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000149 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018059 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324390 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024451 6 Ag 0.022170 7 Ag 0.023071 8 Ag 0.022480 9 Ag 0.022200 10 Ag 0.025083 11 N -0.118686 12 C -0.212092 13 C -0.212238 14 C -0.178828 15 H 0.245400 16 C -0.178799 17 H 0.245357 18 C -0.166428 19 H 0.238580 20 H 0.238573 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024451 6 Ag 0.022170 7 Ag 0.023071 8 Ag 0.022480 9 Ag 0.022200 10 Ag 0.025083 11 N -0.118686 12 C 0.033308 13 C 0.033119 14 C 0.059752 15 H 0.000000 16 C 0.059775 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0012 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8996 YY= -226.3549 ZZ= -236.6858 XY= 0.0517 XZ= 0.0379 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3748 ZZ= -21.7057 XY= 0.0517 XZ= 0.0379 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9180 YYY= 0.0405 ZZZ= 0.0463 XYY= 64.5358 XXY= 0.0002 XXZ= -0.0191 XZZ= 135.7822 YZZ= 0.0324 YYZ= 0.0060 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1959 YYYY= -2406.1743 ZZZZ= -2207.0627 XXXY= 0.9716 XXXZ= 0.8481 YYYX= -0.1762 YYYZ= -0.0373 ZZZX= -0.2492 ZZZY= -0.2147 XXYY= -2540.3514 XXZZ= -3001.1791 YYZZ= -782.6897 XXYZ= 1.2821 YYXZ= -0.0080 ZZXY= -0.1617 N-N= 3.261274495901D+03 E-N=-1.023204253794D+04 KE= 7.865514673464D+02 Exact polarizability: 707.311 -0.078 410.401 -0.032 0.070 377.532 Approx polarizability:1513.024 -0.1231091.856 0.011 0.1821004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 7 17:47:53 2008, MaxMem= 1009254400 cpu: 47.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 11 IXYZ=3 IStep= 1. Leave Link 106 at Fri Nov 7 17:47:54 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2744803758 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 7 17:47:54 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Fri Nov 7 17:48:01 2008, MaxMem= 1009254400 cpu: 294.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 7 17:48:02 2008, MaxMem= 1009254400 cpu: 4.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Nov 7 17:48:02 2008, MaxMem= 1009254400 cpu: 16.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564608492 DIIS: error= 3.49D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564608492 IErMin= 1 ErrMin= 3.49D-05 ErrMax= 3.49D-05 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.18D-06 MaxDP=2.05D-04 OVMax= 2.43D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.18D-06 CP: 1.00D+00 E= -1706.29564657253 Delta-E= -0.000000487610 Rises=F Damp=F DIIS: error= 7.90D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564657253 IErMin= 2 ErrMin= 7.90D-06 ErrMax= 7.90D-06 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.907D-01 0.109D+01 Coeff: -0.907D-01 0.109D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.01D-07 MaxDP=2.04D-05 DE=-4.88D-07 OVMax= 5.00D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 6.28D-07 CP: 1.00D+00 1.07D+00 E= -1706.29564657635 Delta-E= -0.000000003821 Rises=F Damp=F DIIS: error= 4.93D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564657635 IErMin= 3 ErrMin= 4.93D-06 ErrMax= 4.93D-06 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 2.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-01 0.577D+00 0.474D+00 Coeff: -0.518D-01 0.577D+00 0.474D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.71D-07 MaxDP=1.36D-05 DE=-3.82D-09 OVMax= 5.65D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.87D-07 CP: 1.00D+00 1.08D+00 3.36D-01 E= -1706.29564657821 Delta-E= -0.000000001862 Rises=F Damp=F DIIS: error= 3.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564657821 IErMin= 4 ErrMin= 3.35D-06 ErrMax= 3.35D-06 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.874D-02 0.830D-01 0.411D+00 0.515D+00 Coeff: -0.874D-02 0.830D-01 0.411D+00 0.515D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=6.01D-06 DE=-1.86D-09 OVMax= 2.16D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.09D+00 5.67D-01 6.38D-01 E= -1706.29564658069 Delta-E= -0.000000002479 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564658069 IErMin= 5 ErrMin= 2.92D-07 ErrMax= 2.92D-07 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-02 0.158D-01 0.213D+00 0.261D+00 0.512D+00 Coeff: -0.212D-02 0.158D-01 0.213D+00 0.261D+00 0.512D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.71D-08 MaxDP=1.83D-06 DE=-2.48D-09 OVMax= 2.64D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.61D-08 CP: 1.00D+00 1.09D+00 6.19D-01 6.66D-01 7.49D-01 E= -1706.29564658074 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 8.20D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564658074 IErMin= 6 ErrMin= 8.20D-08 ErrMax= 8.20D-08 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 2.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.692D-03-0.102D-01 0.493D-01 0.566D-01 0.218D+00 0.686D+00 Coeff: 0.692D-03-0.102D-01 0.493D-01 0.566D-01 0.218D+00 0.686D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=5.73D-07 DE=-4.64D-11 OVMax= 3.61D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 1.09D+00 6.34D-01 6.85D-01 8.30D-01 CP: 1.07D+00 E= -1706.29564658093 Delta-E= -0.000000000194 Rises=F Damp=F DIIS: error= 2.67D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564658093 IErMin= 7 ErrMin= 2.67D-08 ErrMax= 2.67D-08 EMaxC= 1.00D-01 BMatC= 4.17D-13 BMatP= 2.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.800D-03-0.902D-02-0.139D-01-0.172D-01-0.620D-02 0.308D+00 Coeff-Com: 0.738D+00 Coeff: 0.800D-03-0.902D-02-0.139D-01-0.172D-01-0.620D-02 0.308D+00 Coeff: 0.738D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=3.81D-07 DE=-1.94D-10 OVMax= 3.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.75D-09 CP: 1.00D+00 1.09D+00 6.38D-01 7.03D-01 8.69D-01 CP: 1.26D+00 1.11D+00 E= -1706.29564658030 Delta-E= 0.000000000626 Rises=F Damp=F DIIS: error= 2.90D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564658093 IErMin= 7 ErrMin= 2.67D-08 ErrMax= 2.90D-08 EMaxC= 1.00D-01 BMatC= 8.43D-14 BMatP= 4.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.138D-02-0.392D-02-0.684D-02-0.337D-01 0.516D-02 Coeff-Com: 0.281D+00 0.759D+00 Coeff: 0.137D-03-0.138D-02-0.392D-02-0.684D-02-0.337D-01 0.516D-02 Coeff: 0.281D+00 0.759D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.08D-09 MaxDP=2.27D-07 DE= 6.26D-10 OVMax= 1.26D-06 SCF Done: E(RB+HF-LYP) = -1706.29564658 A.U. after 8 cycles Convg = 0.6079D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514675367D+02 PE=-1.023204249960D+04 EE= 4.477920905104D+03 Leave Link 502 at Fri Nov 7 17:48:27 2008, MaxMem= 1009254400 cpu: 1073.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031917D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882884D-01 Leave Link 801 at Fri Nov 7 17:48:28 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.90D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.27D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.36D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.63D+05 Max=3.05D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.90D+05 Max=1.03D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.80D+06 Max=4.76D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.63D+07 Max=3.65D+09 LinEq1: Iter= 15 NonCon= 21 RMS=8.09D+07 Max=1.07D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.09D+08 Max=2.29D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.00D+08 Max=4.33D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.00D+08 Max=8.32D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.17D+09 Max=1.13D+11 LinEq1: Iter= 20 NonCon= 21 RMS=3.55D+09 Max=5.18D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.74D+09 Max=7.25D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.10D+09 Max=3.76D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.59D+09 Max=6.42D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.11D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.10D+09 Max=2.56D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.13D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.13D+09 Max=1.29D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.21D+09 Max=2.71D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.16D+09 Max=1.70D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.45D+09 Max=2.17D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.47D+09 Max=9.20D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.64D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.89D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.16D+08 Max=7.37D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.40D+08 Max=9.46D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.80D+08 Max=5.79D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.93D+08 Max=2.56D+10 LinEq1: Iter= 39 NonCon= 18 RMS=3.17D+08 Max=2.92D+10 LinEq1: Iter= 40 NonCon= 18 RMS=3.13D+08 Max=2.99D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.21D+08 Max=2.05D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.58D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.87D+07 Max=5.77D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.11D+07 Max=7.00D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.12D+07 Max=4.04D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.62D+07 Max=2.57D+09 LinEq1: Iter= 47 NonCon= 18 RMS=1.85D+07 Max=1.76D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.44D+07 Max=1.25D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.14D+07 Max=1.25D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.10D+06 Max=5.15D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.78D+06 Max=3.69D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.79D+06 Max=3.37D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.75D+06 Max=3.61D+08 LinEq1: Iter= 54 NonCon= 12 RMS=1.92D+06 Max=9.34D+07 LinEq1: Iter= 55 NonCon= 12 RMS=1.28D+06 Max=7.64D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.36D+05 Max=4.84D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.88D+05 Max=2.18D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.23D+05 Max=1.37D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.44D+05 Max=8.75D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.30D+05 Max=8.50D+06 LinEq1: Iter= 61 NonCon= 9 RMS=7.17D+04 Max=3.09D+06 LinEq1: Iter= 62 NonCon= 9 RMS=6.02D+04 Max=3.42D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.66D+04 Max=1.80D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.76D+04 Max=1.07D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.11D+04 Max=7.31D+05 LinEq1: Iter= 66 NonCon= 9 RMS=8.48D+03 Max=8.43D+05 LinEq1: Iter= 67 NonCon= 9 RMS=6.71D+03 Max=5.94D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.87D+03 Max=3.04D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.09D+03 Max=2.49D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.21D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.36D+02 Max=5.67D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.65D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.19D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.55D+01 Max=5.11D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.53D+01 Max=1.84D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.12D+00 Max=7.75D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.47D+00 Max=1.73D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.61D+00 Max=1.05D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.36D-01 Max=3.82D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.75D-01 Max=1.70D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.53D-01 Max=8.59D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.59D-02 Max=2.92D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.62D-02 Max=1.39D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.40D-03 Max=9.00D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.17D-03 Max=2.81D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.13D-04 Max=5.68D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.63D-04 Max=3.07D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.27D-05 Max=5.47D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.53D-05 Max=1.64D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.00D-05 Max=5.30D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.04D-06 Max=2.94D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.31D-06 Max=7.62D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.89D-07 Max=4.32D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.93D-07 Max=1.37D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.02D-07 Max=4.67D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.81D-08 Max=2.99D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.61D-08 Max=9.87D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.34D-09 Max=3.81D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.17D-09 Max=2.46D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.11D-09 Max=5.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707312D+03 2 -0.782003D-01 0.410401D+03 3 -0.718967D-01 0.697666D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853850D+03 2 -0.117187D+00 0.452902D+03 3 -0.860845D-01 0.663814D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.157141D+00 0.483354D+03 3 -0.126038D+00 0.629861D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510553D+00 0.541494D+03 3 -0.432439D+00 0.518760D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268011D+05 2 0.109634D+02 0.860937D+03 3 0.865294D+01 0.786735D-01 0.818720D+03 Isotropic polarizability for W= 0.123144 -8373.82 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196197D+03 2 0.260001D+01 0.252299D+04 3 0.132872D+01 0.680656D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.58 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644938D+03 2 0.263147D+01 -0.138735D+04 3 -0.635389D-01 -0.141473D+01 -0.512996D+03 Isotropic polarizability for W= 0.154452 -848.43 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707312D+03-0.782003D-01-0.718967D-01 2-0.782003D-01 0.410401D+03 0.697666D-01 3-0.718967D-01 0.697666D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853850D+03-0.117187D+00-0.860845D-01 2-0.117187D+00 0.452902D+03 0.663814D-01 3-0.860845D-01 0.663814D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.157141D+00-0.126038D+00 2-0.157141D+00 0.483354D+03 0.629861D-01 3-0.126038D+00 0.629861D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510553D+00-0.432439D+00 2-0.510553D+00 0.541494D+03 0.518760D-01 3-0.432439D+00 0.518760D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268011D+05 0.109634D+02 0.865294D+01 2 0.109634D+02 0.860937D+03 0.786735D-01 3 0.865294D+01 0.786735D-01 0.818720D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196197D+03 0.260001D+01 0.132872D+01 2 0.260001D+01 0.252299D+04 0.680656D+00 3 0.132872D+01 0.680656D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644938D+03 0.263147D+01-0.635389D-01 2 0.263147D+01-0.138735D+04-0.141473D+01 3-0.635389D-01-0.141473D+01-0.512996D+03 Leave Link 1002 at Fri Nov 7 19:11:38 2008, MaxMem= 1009254400 cpu: 246495.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67414 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76641 Alpha virt. eigenvalues -- 0.76655 0.76730 0.79799 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92014 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06545 1.08507 1.08748 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60540 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658801 -0.008757 -0.001491 -0.001594 0.002791 0.089888 2 Ag -0.008757 18.957048 0.086089 0.085710 0.075586 -0.005509 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051507 0.057888 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051907 0.012734 5 Ag 0.002791 0.075586 0.051507 0.051907 18.628268 0.061007 6 Ag 0.089888 -0.005509 0.057888 0.012734 0.061007 18.632486 7 Ag 0.090152 -0.005406 0.012761 0.057708 0.060764 0.047957 8 Ag 0.089842 -0.005450 0.012755 0.057965 0.013085 0.017427 9 Ag 0.089862 -0.005653 0.057850 0.012712 0.013068 0.056945 10 Ag 0.002832 0.075987 0.051302 0.051596 0.018042 0.013090 11 N 0.055469 0.000022 0.000365 0.000376 -0.000585 -0.004397 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002535 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002232 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000629 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000050 0.001939 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000672 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003260 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090152 0.089842 0.089862 0.002832 0.055469 -0.002352 2 Ag -0.005406 -0.005450 -0.005653 0.075987 0.000022 0.000002 3 Ag 0.012761 0.012755 0.057850 0.051302 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012712 0.051596 0.000376 -0.000124 5 Ag 0.060764 0.013085 0.013068 0.018042 -0.000585 0.000049 6 Ag 0.047957 0.017427 0.056945 0.013090 -0.004397 -0.002535 7 Ag 18.631969 0.056657 0.017358 0.013108 -0.004454 0.002289 8 Ag 0.056657 18.632337 0.048206 0.060836 -0.004338 0.002213 9 Ag 0.017358 0.048206 18.632832 0.060842 -0.004537 -0.002543 10 Ag 0.013108 0.060836 0.060842 18.627676 -0.000588 0.000047 11 N -0.004454 -0.004338 -0.004537 -0.000588 6.325455 0.462008 12 C 0.002289 0.002213 -0.002543 0.000047 0.462008 5.281206 13 C -0.002559 -0.002538 0.002284 0.000048 0.462042 -0.197097 14 C 0.000666 0.000679 -0.000636 -0.000021 -0.043333 0.452397 15 H -0.003249 -0.003279 0.001952 0.000047 -0.026620 0.328396 16 C -0.000634 -0.000622 0.000655 -0.000022 -0.043327 -0.028788 17 H 0.001949 0.001926 -0.003218 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000050 -0.000022 0.000048 0.000000 6 Ag 0.002232 -0.000629 0.001939 0.000672 -0.003260 0.000009 7 Ag -0.002559 0.000666 -0.003249 -0.000634 0.001949 0.000011 8 Ag -0.002538 0.000679 -0.003279 -0.000622 0.001926 0.000009 9 Ag 0.002284 -0.000636 0.001952 0.000655 -0.003218 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043327 -0.026614 -0.035029 12 C -0.197097 0.452397 0.328396 -0.028788 0.006386 -0.076327 13 C 5.281287 -0.028779 0.006385 0.452428 0.328401 -0.076346 14 C -0.028779 5.089207 -0.050686 -0.057355 -0.000958 0.527750 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452428 -0.057355 -0.000958 5.089149 -0.050679 0.527753 17 H 0.328401 -0.000958 -0.000069 -0.050679 0.482340 0.004416 18 C -0.076346 0.527750 0.004414 0.527753 0.004416 5.005403 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324390 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324390 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024408 6 Ag 0.022207 7 Ag 0.023109 8 Ag 0.022443 9 Ag 0.022164 10 Ag 0.025125 11 N -0.118686 12 C -0.212091 13 C -0.212239 14 C -0.178828 15 H 0.245400 16 C -0.178799 17 H 0.245357 18 C -0.166428 19 H 0.238580 20 H 0.238573 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024408 6 Ag 0.022207 7 Ag 0.023109 8 Ag 0.022443 9 Ag 0.022164 10 Ag 0.025125 11 N -0.118686 12 C 0.033309 13 C 0.033118 14 C 0.059753 15 H 0.000000 16 C 0.059774 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0008 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8997 YY= -226.3549 ZZ= -236.6859 XY= 0.0516 XZ= 0.0371 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3747 ZZ= -21.7057 XY= 0.0516 XZ= 0.0371 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9173 YYY= 0.0406 ZZZ= 0.0704 XYY= 64.5358 XXY= 0.0006 XXZ= 0.0088 XZZ= 135.7822 YZZ= 0.0324 YYZ= 0.0131 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1990 YYYY= -2406.1742 ZZZZ= -2207.0628 XXXY= 0.9685 XXXZ= 0.7969 YYYX= -0.1765 YYYZ= -0.0374 ZZZX= -0.3986 ZZZY= -0.2147 XXYY= -2540.3515 XXZZ= -3001.1793 YYZZ= -782.6897 XXYZ= 1.2820 YYXZ= -0.0503 ZZXY= -0.1616 N-N= 3.261274480376D+03 E-N=-1.023204250416D+04 KE= 7.865514675367D+02 Exact polarizability: 707.312 -0.078 410.401 -0.072 0.070 377.532 Approx polarizability:1513.026 -0.1221091.856 -0.119 0.1821004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 7 19:11:40 2008, MaxMem= 1009254400 cpu: 31.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 11 IXYZ=3 IStep= 2. Leave Link 106 at Fri Nov 7 19:11:40 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2829893114 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 7 19:11:40 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Fri Nov 7 19:11:48 2008, MaxMem= 1009254400 cpu: 323.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 7 19:11:48 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Nov 7 19:11:49 2008, MaxMem= 1009254400 cpu: 17.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564473454 DIIS: error= 4.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564473454 IErMin= 1 ErrMin= 4.14D-05 ErrMax= 4.14D-05 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 3.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.39D-06 MaxDP=2.28D-04 OVMax= 3.39D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.39D-06 CP: 1.00D+00 E= -1706.29564530469 Delta-E= -0.000000570149 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564530469 IErMin= 2 ErrMin= 3.03D-05 ErrMax= 3.03D-05 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 3.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D+00 0.702D+00 Coeff: 0.298D+00 0.702D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=1.84D-04 DE=-5.70D-07 OVMax= 2.03D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.40D-06 CP: 1.00D+00 9.55D-01 E= -1706.29564527907 Delta-E= 0.000000025620 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564530469 IErMin= 2 ErrMin= 3.03D-05 ErrMax= 3.87D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.525D+00 0.492D+00 Coeff: -0.172D-01 0.525D+00 0.492D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=1.20D-04 DE= 2.56D-08 OVMax= 1.29D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.38D-07 CP: 1.00D+00 1.01D+00 3.69D-01 E= -1706.29564541250 Delta-E= -0.000000133427 Rises=F Damp=F DIIS: error= 9.14D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564541250 IErMin= 4 ErrMin= 9.14D-06 ErrMax= 9.14D-06 EMaxC= 1.00D-01 BMatC= 7.01D-09 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-01 0.305D+00 0.326D+00 0.389D+00 Coeff: -0.194D-01 0.305D+00 0.326D+00 0.389D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.68D-07 MaxDP=2.90D-05 DE=-1.33D-07 OVMax= 5.67D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.69D-07 CP: 1.00D+00 1.01D+00 4.62D-01 3.93D-01 E= -1706.29564541986 Delta-E= -0.000000007368 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564541986 IErMin= 5 ErrMin= 1.47D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 4.82D-10 BMatP= 7.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.902D-02 0.102D+00 0.129D+00 0.228D+00 0.550D+00 Coeff: -0.902D-02 0.102D+00 0.129D+00 0.228D+00 0.550D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=1.31D-05 DE=-7.37D-09 OVMax= 2.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 1.01D+00 4.58D-01 5.78D-01 5.14D-01 E= -1706.29564542070 Delta-E= -0.000000000837 Rises=F Damp=F DIIS: error= 7.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564542070 IErMin= 6 ErrMin= 7.61D-07 ErrMax= 7.61D-07 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 4.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02-0.109D-02 0.171D-01 0.774D-01 0.410D+00 0.498D+00 Coeff: -0.191D-02-0.109D-02 0.171D-01 0.774D-01 0.410D+00 0.498D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=5.77D-06 DE=-8.37D-10 OVMax= 9.25D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.29D-08 CP: 1.00D+00 1.01D+00 4.71D-01 5.14D-01 7.18D-01 CP: 5.86D-01 E= -1706.29564541897 Delta-E= 0.000000001730 Rises=F Damp=F DIIS: error= 3.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29564542070 IErMin= 7 ErrMin= 3.51D-07 ErrMax= 3.51D-07 EMaxC= 1.00D-01 BMatC= 6.70D-12 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-04-0.844D-02-0.269D-02 0.221D-01 0.147D+00 0.240D+00 Coeff-Com: 0.602D+00 Coeff: -0.900D-04-0.844D-02-0.269D-02 0.221D-01 0.147D+00 0.240D+00 Coeff: 0.602D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=1.22D-06 DE= 1.73D-09 OVMax= 2.61D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.01D+00 4.68D-01 5.31D-01 6.96D-01 CP: 6.67D-01 8.41D-01 E= -1706.29564542090 Delta-E= -0.000000001926 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29564542090 IErMin= 8 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 6.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-03-0.542D-02-0.544D-02-0.751D-03 0.158D-01 0.562D-01 Coeff-Com: 0.402D+00 0.537D+00 Coeff: 0.276D-03-0.542D-02-0.544D-02-0.751D-03 0.158D-01 0.562D-01 Coeff: 0.402D+00 0.537D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=3.45D-07 DE=-1.93D-09 OVMax= 9.86D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 6.83D-09 CP: 1.00D+00 1.01D+00 4.68D-01 5.32D-01 7.10D-01 CP: 6.53D-01 9.32D-01 7.21D-01 E= -1706.29564542100 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 2.90D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29564542100 IErMin= 9 ErrMin= 2.90D-08 ErrMax= 2.90D-08 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 2.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-03-0.181D-02-0.251D-02-0.337D-02-0.876D-02 0.563D-03 Coeff-Com: 0.147D+00 0.269D+00 0.600D+00 Coeff: 0.159D-03-0.181D-02-0.251D-02-0.337D-02-0.876D-02 0.563D-03 Coeff: 0.147D+00 0.269D+00 0.600D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.28D-09 MaxDP=1.33D-07 DE=-1.01D-10 OVMax= 6.11D-07 SCF Done: E(RB+HF-LYP) = -1706.29564542 A.U. after 9 cycles Convg = 0.4279D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865509013026D+02 PE=-1.023205871304D+04 EE= 4.477929177003D+03 Leave Link 502 at Fri Nov 7 19:12:16 2008, MaxMem= 1009254400 cpu: 1180.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12033397D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882172D-01 Leave Link 801 at Fri Nov 7 19:12:17 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.58D+00 Max=9.98D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.13D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.91D+02 Max=2.88D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.23D+03 Max=9.60D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.60D+04 Max=3.76D+06 LinEq1: Iter= 5 NonCon= 21 RMS=5.13D+04 Max=6.13D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.28D+05 Max=1.39D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.96D+05 Max=2.51D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.36D+05 Max=1.31D+07 LinEq1: Iter= 9 NonCon= 21 RMS=3.41D+05 Max=4.77D+07 LinEq1: Iter= 10 NonCon= 21 RMS=1.13D+06 Max=1.14D+08 LinEq1: Iter= 11 NonCon= 21 RMS=4.31D+06 Max=6.05D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.24D+07 Max=1.19D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.59D+07 Max=2.69D+09 LinEq1: Iter= 14 NonCon= 21 RMS=4.39D+07 Max=4.03D+09 LinEq1: Iter= 15 NonCon= 21 RMS=1.33D+08 Max=2.03D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.92D+08 Max=3.51D+10 LinEq1: Iter= 17 NonCon= 21 RMS=5.99D+08 Max=4.80D+10 LinEq1: Iter= 18 NonCon= 21 RMS=9.76D+08 Max=1.06D+11 LinEq1: Iter= 19 NonCon= 21 RMS=1.92D+09 Max=2.90D+11 LinEq1: Iter= 20 NonCon= 21 RMS=5.98D+09 Max=6.46D+11 LinEq1: Iter= 21 NonCon= 21 RMS=8.94D+09 Max=8.67D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.61D+09 Max=4.15D+11 LinEq1: Iter= 23 NonCon= 21 RMS=7.35D+09 Max=7.40D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.23D+10 Max=1.40D+12 LinEq1: Iter= 25 NonCon= 21 RMS=8.68D+09 Max=1.01D+12 LinEq1: Iter= 26 NonCon= 21 RMS=3.34D+09 Max=2.63D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.21D+09 Max=1.49D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.23D+09 Max=1.37D+11 LinEq1: Iter= 29 NonCon= 19 RMS=1.94D+09 Max=2.58D+11 LinEq1: Iter= 30 NonCon= 19 RMS=1.99D+09 Max=1.84D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.42D+09 Max=1.89D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.59D+09 Max=1.05D+11 LinEq1: Iter= 33 NonCon= 18 RMS=1.25D+09 Max=8.12D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.25D+09 Max=9.83D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.72D+08 Max=8.15D+10 LinEq1: Iter= 36 NonCon= 18 RMS=1.01D+09 Max=1.01D+11 LinEq1: Iter= 37 NonCon= 18 RMS=8.59D+08 Max=6.32D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.19D+08 Max=1.84D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.41D+08 Max=2.25D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.72D+08 Max=3.02D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.07D+08 Max=2.32D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.63D+08 Max=1.37D+10 LinEq1: Iter= 43 NonCon= 18 RMS=1.07D+08 Max=6.72D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.40D+07 Max=7.10D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.49D+07 Max=4.52D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.98D+07 Max=2.95D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.29D+07 Max=2.24D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.58D+07 Max=1.38D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.31D+07 Max=1.36D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.87D+06 Max=5.68D+08 LinEq1: Iter= 51 NonCon= 15 RMS=7.63D+06 Max=4.62D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.87D+06 Max=3.27D+08 LinEq1: Iter= 53 NonCon= 14 RMS=3.20D+06 Max=4.28D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.49D+06 Max=1.31D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.51D+06 Max=8.97D+07 LinEq1: Iter= 56 NonCon= 12 RMS=1.04D+06 Max=5.47D+07 LinEq1: Iter= 57 NonCon= 12 RMS=5.72D+05 Max=2.42D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.62D+05 Max=1.71D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.64D+05 Max=1.01D+07 LinEq1: Iter= 60 NonCon= 10 RMS=1.45D+05 Max=9.08D+06 LinEq1: Iter= 61 NonCon= 9 RMS=7.57D+04 Max=3.34D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.37D+04 Max=2.42D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.78D+04 Max=2.91D+06 LinEq1: Iter= 64 NonCon= 9 RMS=3.34D+04 Max=2.21D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.97D+04 Max=2.45D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.15D+04 Max=6.74D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.92D+03 Max=3.84D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.60D+03 Max=3.50D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.44D+03 Max=2.84D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.42D+03 Max=1.22D+05 LinEq1: Iter= 71 NonCon= 9 RMS=1.03D+03 Max=6.12D+04 LinEq1: Iter= 72 NonCon= 9 RMS=5.16D+02 Max=5.83D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.74D+02 Max=2.41D+04 LinEq1: Iter= 74 NonCon= 9 RMS=9.56D+01 Max=5.66D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.80D+01 Max=1.98D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.84D+00 Max=8.04D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.64D+00 Max=1.90D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.55D+00 Max=1.19D+02 LinEq1: Iter= 79 NonCon= 9 RMS=8.23D-01 Max=4.54D+01 LinEq1: Iter= 80 NonCon= 9 RMS=3.15D-01 Max=1.93D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.83D-01 Max=1.40D+01 LinEq1: Iter= 82 NonCon= 9 RMS=6.53D-02 Max=6.53D+00 LinEq1: Iter= 83 NonCon= 9 RMS=2.37D-02 Max=1.88D+00 LinEq1: Iter= 84 NonCon= 8 RMS=1.31D-02 Max=1.10D+00 LinEq1: Iter= 85 NonCon= 6 RMS=4.02D-03 Max=1.78D-01 LinEq1: Iter= 86 NonCon= 6 RMS=9.59D-04 Max=6.55D-02 LinEq1: Iter= 87 NonCon= 6 RMS=3.01D-04 Max=3.62D-02 LinEq1: Iter= 88 NonCon= 6 RMS=1.06D-04 Max=6.41D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.88D-05 Max=1.80D-03 LinEq1: Iter= 90 NonCon= 6 RMS=9.86D-06 Max=7.80D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.03D-06 Max=2.90D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.33D-06 Max=8.20D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.98D-07 Max=4.44D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.81D-07 Max=1.26D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.57D-08 Max=4.71D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.76D-08 Max=3.03D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.59D-08 Max=1.01D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.37D-09 Max=4.05D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.39D-09 Max=2.16D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.08D-09 Max=5.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707289D+03 2 -0.797830D-01 0.410407D+03 3 -0.518599D-01 0.697795D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853818D+03 2 -0.118523D+00 0.452907D+03 3 -0.678377D-01 0.663859D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.33 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979599D+03 2 -0.158007D+00 0.483359D+03 3 -0.966168D-01 0.629863D-01 0.449305D+03 Isotropic polarizability for W= 0.072323 637.42 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152134D+04 2 -0.510551D+00 0.541499D+03 3 -0.343041D+00 0.518205D-01 0.506884D+03 Isotropic polarizability for W= 0.088645 856.57 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268360D+05 2 0.109332D+02 0.860957D+03 3 0.634518D+01 0.797819D-01 0.818732D+03 Isotropic polarizability for W= 0.123144 -8385.44 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196129D+03 2 0.269103D+01 0.252307D+04 3 0.117598D+01 0.685929D+00 0.191353D+04 Isotropic polarizability for W= 0.140195 1413.49 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644844D+03 2 0.263509D+01 -0.138231D+04 3 0.271481D-02 -0.140732D+01 -0.511025D+03 Isotropic polarizability for W= 0.154452 -846.06 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707289D+03-0.797830D-01-0.518599D-01 2-0.797830D-01 0.410407D+03 0.697795D-01 3-0.518599D-01 0.697795D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853818D+03-0.118523D+00-0.678377D-01 2-0.118523D+00 0.452907D+03 0.663859D-01 3-0.678377D-01 0.663859D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979599D+03-0.158007D+00-0.966168D-01 2-0.158007D+00 0.483359D+03 0.629863D-01 3-0.966168D-01 0.629863D-01 0.449305D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152134D+04-0.510551D+00-0.343041D+00 2-0.510551D+00 0.541499D+03 0.518205D-01 3-0.343041D+00 0.518205D-01 0.506884D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268360D+05 0.109332D+02 0.634518D+01 2 0.109332D+02 0.860957D+03 0.797819D-01 3 0.634518D+01 0.797819D-01 0.818732D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196129D+03 0.269103D+01 0.117598D+01 2 0.269103D+01 0.252307D+04 0.685929D+00 3 0.117598D+01 0.685929D+00 0.191353D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644844D+03 0.263509D+01 0.271481D-02 2 0.263509D+01-0.138231D+04-0.140732D+01 3 0.271481D-02-0.140732D+01-0.511025D+03 Leave Link 1002 at Fri Nov 7 20:30:27 2008, MaxMem= 1009254400 cpu: 226898.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37981 -10.26560 -10.26556 -10.24988 -10.24095 Alpha occ. eigenvalues -- -10.24090 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57531 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21256 -0.98564 -0.84015 -0.80075 -0.66794 Alpha occ. eigenvalues -- -0.66345 -0.56439 -0.51697 -0.50582 -0.46907 Alpha occ. eigenvalues -- -0.44385 -0.43231 -0.40208 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35392 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33766 -0.33416 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33243 -0.32917 -0.32825 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32382 -0.32132 -0.31728 -0.31675 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30038 -0.29908 -0.29901 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27570 -0.21900 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06697 Alpha virt. eigenvalues -- -0.05175 -0.04811 -0.02844 -0.00891 -0.00618 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00687 0.01462 0.01524 Alpha virt. eigenvalues -- 0.01758 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08169 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09586 0.09779 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12164 0.12187 0.12299 Alpha virt. eigenvalues -- 0.13652 0.13680 0.15777 0.16214 0.16768 Alpha virt. eigenvalues -- 0.19890 0.21075 0.21249 0.21329 0.21555 Alpha virt. eigenvalues -- 0.21671 0.21770 0.23983 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26116 0.27196 0.27484 0.28514 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30101 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32062 0.32976 0.34498 0.34794 0.35359 Alpha virt. eigenvalues -- 0.36589 0.37033 0.37686 0.38978 0.40920 Alpha virt. eigenvalues -- 0.42107 0.43029 0.44304 0.45499 0.47388 Alpha virt. eigenvalues -- 0.53073 0.54770 0.55194 0.56757 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57399 0.57990 0.58717 0.58766 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62713 0.63450 0.66777 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67414 0.67470 0.67744 Alpha virt. eigenvalues -- 0.67889 0.68714 0.71430 0.72307 0.72705 Alpha virt. eigenvalues -- 0.73495 0.74237 0.74252 0.74976 0.76641 Alpha virt. eigenvalues -- 0.76655 0.76731 0.79799 0.82919 0.86139 Alpha virt. eigenvalues -- 0.88181 0.89606 0.89609 0.90361 0.92014 Alpha virt. eigenvalues -- 0.92933 0.94184 0.94374 0.94882 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03045 1.04123 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06547 1.08507 1.08745 1.08949 Alpha virt. eigenvalues -- 1.09592 1.12224 1.12374 1.12990 1.13207 Alpha virt. eigenvalues -- 1.13331 1.14218 1.19710 1.20959 1.21201 Alpha virt. eigenvalues -- 1.38344 1.45142 1.51881 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67160 1.82796 1.83369 2.60525 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42030 3.92847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658823 -0.008756 -0.001495 -0.001589 0.002793 0.089865 2 Ag -0.008756 18.957048 0.086097 0.085701 0.075604 -0.005512 3 Ag -0.001495 0.086097 18.628680 0.016833 0.051501 0.057887 4 Ag -0.001589 0.085701 0.016833 18.629530 0.051901 0.012732 5 Ag 0.002793 0.075604 0.051501 0.051901 18.628241 0.061006 6 Ag 0.089865 -0.005512 0.057887 0.012732 0.061006 18.632514 7 Ag 0.090155 -0.005423 0.012758 0.057707 0.060765 0.047973 8 Ag 0.089858 -0.005447 0.012757 0.057964 0.013087 0.017428 9 Ag 0.089851 -0.005637 0.057850 0.012716 0.013067 0.056935 10 Ag 0.002828 0.075971 0.051309 0.051602 0.018042 0.013089 11 N 0.055443 0.000022 0.000365 0.000376 -0.000586 -0.004410 12 C -0.002382 0.000002 -0.000060 -0.000125 0.000049 -0.002535 13 C -0.002305 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002407 0.000000 0.000000 0.000063 -0.000022 -0.000630 15 H 0.012385 -0.000001 -0.000021 -0.000297 0.000050 0.001937 16 C -0.002402 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012334 -0.000001 -0.000295 -0.000022 0.000048 -0.003259 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002387 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000368 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090155 0.089858 0.089851 0.002828 0.055443 -0.002382 2 Ag -0.005423 -0.005447 -0.005637 0.075971 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057850 0.051309 0.000365 -0.000060 4 Ag 0.057707 0.057964 0.012716 0.051602 0.000376 -0.000125 5 Ag 0.060765 0.013087 0.013067 0.018042 -0.000586 0.000049 6 Ag 0.047973 0.017428 0.056935 0.013089 -0.004410 -0.002535 7 Ag 18.632024 0.056667 0.017359 0.013109 -0.004474 0.002293 8 Ag 0.056667 18.632316 0.048195 0.060839 -0.004328 0.002220 9 Ag 0.017359 0.048195 18.632784 0.060842 -0.004520 -0.002547 10 Ag 0.013109 0.060839 0.060842 18.627703 -0.000587 0.000047 11 N -0.004474 -0.004328 -0.004520 -0.000587 6.324990 0.462026 12 C 0.002293 0.002220 -0.002547 0.000047 0.462026 5.281712 13 C -0.002558 -0.002541 0.002285 0.000048 0.462145 -0.197193 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043445 0.452230 15 H -0.003243 -0.003279 0.001947 0.000047 -0.026475 0.328360 16 C -0.000636 -0.000622 0.000658 -0.000022 -0.043377 -0.028776 17 H 0.001952 0.001926 -0.003223 0.000052 -0.026591 0.006385 18 C 0.000011 0.000009 0.000010 0.000000 -0.034936 -0.076324 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018082 20 H 0.000152 0.000150 -0.000292 0.000001 0.003479 0.000806 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000184 0.004180 13 14 15 16 17 18 1 Ag -0.002305 -0.002407 0.012385 -0.002402 0.012334 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000063 -0.000297 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000050 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000630 0.001937 0.000671 -0.003259 0.000009 7 Ag -0.002558 0.000664 -0.003243 -0.000636 0.001952 0.000011 8 Ag -0.002541 0.000681 -0.003279 -0.000622 0.001926 0.000009 9 Ag 0.002285 -0.000635 0.001947 0.000658 -0.003223 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462145 -0.043445 -0.026475 -0.043377 -0.026591 -0.034936 12 C -0.197193 0.452230 0.328360 -0.028776 0.006385 -0.076324 13 C 5.281138 -0.028813 0.006369 0.452606 0.328370 -0.076353 14 C -0.028813 5.089765 -0.050695 -0.057315 -0.000959 0.527824 15 H 0.006369 -0.050695 0.481993 -0.000958 -0.000069 0.004412 16 C 0.452606 -0.057315 -0.000958 5.089128 -0.050682 0.527589 17 H 0.328370 -0.000959 -0.000069 -0.050682 0.482386 0.004417 18 C -0.076353 0.527824 0.004412 0.527589 0.004417 5.005286 19 H 0.000808 0.312844 0.001990 0.004624 0.000004 -0.018111 20 H -0.018055 0.004624 0.000004 0.312879 0.001972 -0.018147 21 H 0.004178 -0.024632 -0.000068 -0.024617 -0.000068 0.324409 19 20 21 1 Ag 0.002387 0.002380 0.000368 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000292 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003479 -0.000184 12 C -0.018082 0.000806 0.004180 13 C 0.000808 -0.018055 0.004178 14 C 0.312844 0.004624 -0.024632 15 H 0.001990 0.000004 -0.000068 16 C 0.004624 0.312879 -0.024617 17 H 0.000004 0.001972 -0.000068 18 C -0.018111 -0.018147 0.324409 19 H 0.473564 -0.000076 -0.001646 20 H -0.000076 0.473494 -0.001647 21 H -0.001646 -0.001647 0.476898 Mulliken atomic charges: 1 1 Ag -0.084388 2 Ag -0.249670 3 Ag 0.025909 4 Ag 0.024983 5 Ag 0.024427 6 Ag 0.022223 7 Ag 0.023054 8 Ag 0.022426 9 Ag 0.022216 10 Ag 0.025102 11 N -0.118411 12 C -0.212286 13 C -0.212224 14 C -0.179121 15 H 0.245612 16 C -0.178790 17 H 0.245325 18 C -0.166357 19 H 0.238508 20 H 0.238575 21 H 0.242888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084388 2 Ag -0.249670 3 Ag 0.025909 4 Ag 0.024983 5 Ag 0.024427 6 Ag 0.022223 7 Ag 0.023054 8 Ag 0.022426 9 Ag 0.022216 10 Ag 0.025102 11 N -0.118411 12 C 0.033326 13 C 0.033101 14 C 0.059387 15 H 0.000000 16 C 0.059786 17 H 0.000000 18 C 0.076531 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.6764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6216 Y= -0.0010 Z= -0.0010 Tot= 9.6216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9129 YY= -226.3534 ZZ= -236.6867 XY= 0.0482 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0715 YY= -11.3690 ZZ= -21.7024 XY= 0.0482 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.7941 YYY= 0.0457 ZZZ= 0.0583 XYY= 64.5239 XXY= 0.0066 XXZ= -0.0051 XZZ= 135.7849 YZZ= 0.0310 YYZ= 0.0096 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10468.1103 YYYY= -2406.1575 ZZZZ= -2207.0664 XXXY= 1.0816 XXXZ= 0.8227 YYYX= -0.2295 YYYZ= -0.0373 ZZZX= -0.3239 ZZZY= -0.2147 XXYY= -2540.2637 XXZZ= -3001.1802 YYZZ= -782.6910 XXYZ= 1.2823 YYXZ= -0.0293 ZZXY= -0.1602 N-N= 3.261282989311D+03 E-N=-1.023205870712D+04 KE= 7.865509013026D+02 Exact polarizability: 707.289 -0.080 410.407 -0.052 0.070 377.532 Approx polarizability:1512.997 -0.1201091.889 -0.054 0.1821004.305 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 7 20:30:29 2008, MaxMem= 1009254400 cpu: 33.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 12 IXYZ=1 IStep= 1. Leave Link 106 at Fri Nov 7 20:30:30 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2660341808 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 7 20:30:30 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Fri Nov 7 20:30:37 2008, MaxMem= 1009254400 cpu: 265.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 7 20:30:38 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Nov 7 20:30:38 2008, MaxMem= 1009254400 cpu: 15.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564495055 DIIS: error= 4.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564495055 IErMin= 1 ErrMin= 4.15D-05 ErrMax= 4.15D-05 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 3.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.39D-06 MaxDP=2.28D-04 OVMax= 3.49D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.39D-06 CP: 1.00D+00 E= -1706.29564552170 Delta-E= -0.000000571143 Rises=F Damp=F DIIS: error= 3.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564552170 IErMin= 2 ErrMin= 3.02D-05 ErrMax= 3.02D-05 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 3.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D+00 0.701D+00 Coeff: 0.299D+00 0.701D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=1.84D-04 DE=-5.71D-07 OVMax= 2.04D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.40D-06 CP: 1.00D+00 9.54D-01 E= -1706.29564549539 Delta-E= 0.000000026311 Rises=F Damp=F DIIS: error= 3.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564552170 IErMin= 2 ErrMin= 3.02D-05 ErrMax= 3.86D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.525D+00 0.492D+00 Coeff: -0.170D-01 0.525D+00 0.492D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=1.20D-04 DE= 2.63D-08 OVMax= 1.32D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.41D-07 CP: 1.00D+00 1.01D+00 3.69D-01 E= -1706.29564563147 Delta-E= -0.000000136085 Rises=F Damp=F DIIS: error= 9.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564563147 IErMin= 4 ErrMin= 9.26D-06 ErrMax= 9.26D-06 EMaxC= 1.00D-01 BMatC= 7.09D-09 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-01 0.305D+00 0.326D+00 0.389D+00 Coeff: -0.194D-01 0.305D+00 0.326D+00 0.389D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.71D-07 MaxDP=2.91D-05 DE=-1.36D-07 OVMax= 5.70D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.69D-07 CP: 1.00D+00 1.01D+00 4.63D-01 3.91D-01 E= -1706.29564564289 Delta-E= -0.000000011423 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564564289 IErMin= 5 ErrMin= 1.49D-06 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 4.84D-10 BMatP= 7.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-02 0.102D+00 0.130D+00 0.228D+00 0.549D+00 Coeff: -0.904D-02 0.102D+00 0.130D+00 0.228D+00 0.549D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=1.31D-05 DE=-1.14D-08 OVMax= 2.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 1.01D+00 4.59D-01 5.76D-01 5.14D-01 E= -1706.29564564319 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 7.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564564319 IErMin= 6 ErrMin= 7.62D-07 ErrMax= 7.62D-07 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 4.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02-0.109D-02 0.171D-01 0.770D-01 0.410D+00 0.499D+00 Coeff: -0.191D-02-0.109D-02 0.171D-01 0.770D-01 0.410D+00 0.499D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=5.77D-06 DE=-2.98D-10 OVMax= 9.26D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.29D-08 CP: 1.00D+00 1.01D+00 4.72D-01 5.12D-01 7.18D-01 CP: 5.87D-01 E= -1706.29564564539 Delta-E= -0.000000002199 Rises=F Damp=F DIIS: error= 3.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564564539 IErMin= 7 ErrMin= 3.53D-07 ErrMax= 3.53D-07 EMaxC= 1.00D-01 BMatC= 6.77D-12 BMatP= 1.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-04-0.845D-02-0.267D-02 0.220D-01 0.148D+00 0.242D+00 Coeff-Com: 0.600D+00 Coeff: -0.942D-04-0.845D-02-0.267D-02 0.220D-01 0.148D+00 0.242D+00 Coeff: 0.600D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=1.22D-06 DE=-2.20D-09 OVMax= 2.61D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.01D+00 4.69D-01 5.30D-01 6.96D-01 CP: 6.68D-01 8.40D-01 E= -1706.29564564356 Delta-E= 0.000000001835 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564564539 IErMin= 8 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 6.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-03-0.541D-02-0.544D-02-0.753D-03 0.159D-01 0.563D-01 Coeff-Com: 0.401D+00 0.538D+00 Coeff: 0.276D-03-0.541D-02-0.544D-02-0.753D-03 0.159D-01 0.563D-01 Coeff: 0.401D+00 0.538D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=3.46D-07 DE= 1.84D-09 OVMax= 9.88D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 6.83D-09 CP: 1.00D+00 1.01D+00 4.69D-01 5.31D-01 7.10D-01 CP: 6.54D-01 9.30D-01 7.23D-01 E= -1706.29564564342 Delta-E= 0.000000000138 Rises=F Damp=F DIIS: error= 2.91D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.29564564539 IErMin= 9 ErrMin= 2.91D-08 ErrMax= 2.91D-08 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 2.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-03-0.180D-02-0.251D-02-0.335D-02-0.876D-02 0.465D-03 Coeff-Com: 0.146D+00 0.269D+00 0.600D+00 Coeff: 0.159D-03-0.180D-02-0.251D-02-0.335D-02-0.876D-02 0.465D-03 Coeff: 0.146D+00 0.269D+00 0.600D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.27D-09 MaxDP=1.32D-07 DE= 1.38D-10 OVMax= 6.11D-07 SCF Done: E(RB+HF-LYP) = -1706.29564564 A.U. after 9 cycles Convg = 0.4269D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865520447441D+02 PE=-1.023202642138D+04 EE= 4.477912696816D+03 Leave Link 502 at Fri Nov 7 20:31:05 2008, MaxMem= 1009254400 cpu: 1215.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12030369D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44883563D-01 Leave Link 801 at Fri Nov 7 20:31:05 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.82D+02 Max=2.93D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.32D+03 Max=9.65D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.21D+04 Max=3.22D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.75D+04 Max=4.22D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.18D+05 Max=1.31D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.87D+05 Max=2.37D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.19D+05 Max=1.14D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.20D+05 Max=2.46D+07 LinEq1: Iter= 10 NonCon= 21 RMS=7.02D+05 Max=7.75D+07 LinEq1: Iter= 11 NonCon= 21 RMS=3.20D+06 Max=3.49D+08 LinEq1: Iter= 12 NonCon= 21 RMS=9.94D+06 Max=9.17D+08 LinEq1: Iter= 13 NonCon= 21 RMS=2.12D+07 Max=2.14D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.47D+07 Max=3.27D+09 LinEq1: Iter= 15 NonCon= 21 RMS=9.81D+07 Max=1.64D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.06D+08 Max=2.59D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.83D+08 Max=3.81D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.23D+08 Max=6.98D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.04D+09 Max=6.56D+10 LinEq1: Iter= 20 NonCon= 21 RMS=1.75D+09 Max=2.32D+11 LinEq1: Iter= 21 NonCon= 21 RMS=5.23D+09 Max=7.07D+11 LinEq1: Iter= 22 NonCon= 21 RMS=4.65D+09 Max=3.41D+11 LinEq1: Iter= 23 NonCon= 21 RMS=5.95D+09 Max=5.58D+11 LinEq1: Iter= 24 NonCon= 21 RMS=9.65D+09 Max=1.15D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.16D+09 Max=8.22D+11 LinEq1: Iter= 26 NonCon= 21 RMS=2.92D+09 Max=2.48D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.10D+09 Max=1.42D+11 LinEq1: Iter= 28 NonCon= 21 RMS=1.86D+09 Max=1.40D+11 LinEq1: Iter= 29 NonCon= 20 RMS=2.14D+09 Max=3.00D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.12D+09 Max=2.07D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.31D+09 Max=1.57D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.36D+09 Max=7.91D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.06D+09 Max=7.15D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.05D+09 Max=8.30D+10 LinEq1: Iter= 35 NonCon= 18 RMS=6.85D+08 Max=6.80D+10 LinEq1: Iter= 36 NonCon= 18 RMS=8.75D+08 Max=8.91D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.11D+08 Max=5.33D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.68D+08 Max=1.83D+10 LinEq1: Iter= 39 NonCon= 18 RMS=1.99D+08 Max=2.05D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.13D+08 Max=2.38D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.82D+08 Max=1.85D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.46D+08 Max=1.18D+10 LinEq1: Iter= 43 NonCon= 18 RMS=8.89D+07 Max=5.58D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.40D+07 Max=6.25D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.51D+07 Max=3.28D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.51D+07 Max=2.45D+09 LinEq1: Iter= 47 NonCon= 18 RMS=1.81D+07 Max=1.79D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.31D+07 Max=1.13D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.05D+07 Max=1.15D+09 LinEq1: Iter= 50 NonCon= 15 RMS=6.43D+06 Max=4.66D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.17D+06 Max=3.68D+08 LinEq1: Iter= 52 NonCon= 15 RMS=3.88D+06 Max=2.29D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.52D+06 Max=3.42D+08 LinEq1: Iter= 54 NonCon= 12 RMS=1.94D+06 Max=1.02D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.15D+06 Max=6.94D+07 LinEq1: Iter= 56 NonCon= 12 RMS=7.09D+05 Max=4.34D+07 LinEq1: Iter= 57 NonCon= 12 RMS=3.93D+05 Max=1.97D+07 LinEq1: Iter= 58 NonCon= 11 RMS=2.68D+05 Max=1.20D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.07D+05 Max=7.49D+06 LinEq1: Iter= 60 NonCon= 9 RMS=8.01D+04 Max=4.49D+06 LinEq1: Iter= 61 NonCon= 9 RMS=5.31D+04 Max=2.44D+06 LinEq1: Iter= 62 NonCon= 9 RMS=3.98D+04 Max=1.78D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.25D+04 Max=1.53D+06 LinEq1: Iter= 64 NonCon= 9 RMS=1.72D+04 Max=8.19D+05 LinEq1: Iter= 65 NonCon= 9 RMS=1.21D+04 Max=1.48D+06 LinEq1: Iter= 66 NonCon= 9 RMS=7.71D+03 Max=5.70D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.23D+03 Max=4.70D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.55D+03 Max=2.18D+05 LinEq1: Iter= 69 NonCon= 9 RMS=2.36D+03 Max=1.76D+05 LinEq1: Iter= 70 NonCon= 9 RMS=1.75D+03 Max=8.18D+04 LinEq1: Iter= 71 NonCon= 9 RMS=8.32D+02 Max=4.49D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.13D+02 Max=4.64D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.21D+02 Max=2.02D+04 LinEq1: Iter= 74 NonCon= 9 RMS=7.74D+01 Max=4.65D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.28D+01 Max=1.68D+03 LinEq1: Iter= 76 NonCon= 9 RMS=8.63D+00 Max=7.49D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.21D+00 Max=2.10D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.52D+00 Max=9.23D+01 LinEq1: Iter= 79 NonCon= 9 RMS=6.94D-01 Max=4.48D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.64D-01 Max=1.86D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.58D-01 Max=1.24D+01 LinEq1: Iter= 82 NonCon= 9 RMS=5.68D-02 Max=5.43D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.99D-02 Max=1.37D+00 LinEq1: Iter= 84 NonCon= 9 RMS=1.07D-02 Max=9.01D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.27D-03 Max=1.47D-01 LinEq1: Iter= 86 NonCon= 6 RMS=7.69D-04 Max=5.33D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.41D-04 Max=2.75D-02 LinEq1: Iter= 88 NonCon= 6 RMS=8.34D-05 Max=4.92D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.30D-05 Max=1.43D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.04D-05 Max=5.56D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.02D-06 Max=2.93D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.34D-06 Max=7.70D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.74D-07 Max=4.23D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.92D-07 Max=1.31D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.02D-07 Max=4.69D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.74D-08 Max=3.01D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.57D-08 Max=9.91D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.16D-09 Max=4.31D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.37D-09 Max=2.09D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.04D-09 Max=5.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707334D+03 2 -0.767421D-01 0.410396D+03 3 -0.518620D-01 0.697534D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853888D+03 2 -0.115941D+00 0.452896D+03 3 -0.678571D-01 0.663576D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.35 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979704D+03 2 -0.156443D+00 0.483348D+03 3 -0.965736D-01 0.629580D-01 0.449303D+03 Isotropic polarizability for W= 0.072323 637.45 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152183D+04 2 -0.511011D+00 0.541489D+03 3 -0.343171D+00 0.517919D-01 0.506882D+03 Isotropic polarizability for W= 0.088645 856.73 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267656D+05 2 0.109907D+02 0.860918D+03 3 0.632713D+01 0.795599D-01 0.818712D+03 Isotropic polarizability for W= 0.123144 -8361.99 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196262D+03 2 0.250888D+01 0.252293D+04 3 0.117348D+01 0.680918D+00 0.191436D+04 Isotropic polarizability for W= 0.140195 1413.68 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645029D+03 2 0.262627D+01 -0.139235D+04 3 0.528417D-02 -0.141616D+01 -0.514923D+03 Isotropic polarizability for W= 0.154452 -850.77 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707334D+03-0.767421D-01-0.518620D-01 2-0.767421D-01 0.410396D+03 0.697534D-01 3-0.518620D-01 0.697534D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853888D+03-0.115941D+00-0.678571D-01 2-0.115941D+00 0.452896D+03 0.663576D-01 3-0.678571D-01 0.663576D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979704D+03-0.156443D+00-0.965736D-01 2-0.156443D+00 0.483348D+03 0.629580D-01 3-0.965736D-01 0.629580D-01 0.449303D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152183D+04-0.511011D+00-0.343171D+00 2-0.511011D+00 0.541489D+03 0.517919D-01 3-0.343171D+00 0.517919D-01 0.506882D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267656D+05 0.109907D+02 0.632713D+01 2 0.109907D+02 0.860918D+03 0.795599D-01 3 0.632713D+01 0.795599D-01 0.818712D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196262D+03 0.250888D+01 0.117348D+01 2 0.250888D+01 0.252293D+04 0.680918D+00 3 0.117348D+01 0.680918D+00 0.191436D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645029D+03 0.262627D+01 0.528417D-02 2 0.262627D+01-0.139235D+04-0.141616D+01 3 0.528417D-02-0.141616D+01-0.514923D+03 Leave Link 1002 at Fri Nov 7 21:52:33 2008, MaxMem= 1009254400 cpu: 237952.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37984 -10.26558 -10.26553 -10.24992 -10.24090 Alpha occ. eigenvalues -- -10.24085 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24224 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23895 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98552 -0.84020 -0.80088 -0.66779 Alpha occ. eigenvalues -- -0.66361 -0.56439 -0.51696 -0.50569 -0.46914 Alpha occ. eigenvalues -- -0.44383 -0.43230 -0.40187 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36447 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35110 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33770 -0.33418 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32377 -0.32132 -0.31727 -0.31674 -0.31255 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30051 -0.29909 -0.29903 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27576 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06711 Alpha virt. eigenvalues -- -0.05155 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08171 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09592 0.09778 0.09938 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12162 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13649 0.13683 0.15778 0.16215 0.16766 Alpha virt. eigenvalues -- 0.19880 0.21075 0.21249 0.21329 0.21552 Alpha virt. eigenvalues -- 0.21672 0.21759 0.23985 0.24624 0.25630 Alpha virt. eigenvalues -- 0.25763 0.26106 0.27194 0.27485 0.28510 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30093 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32060 0.32970 0.34497 0.34794 0.35399 Alpha virt. eigenvalues -- 0.36583 0.37024 0.37684 0.38981 0.40924 Alpha virt. eigenvalues -- 0.42054 0.43033 0.44363 0.45500 0.47375 Alpha virt. eigenvalues -- 0.53072 0.54773 0.55203 0.56763 0.56988 Alpha virt. eigenvalues -- 0.57156 0.57401 0.57999 0.58717 0.58774 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62733 0.63453 0.66779 Alpha virt. eigenvalues -- 0.67062 0.67369 0.67415 0.67471 0.67746 Alpha virt. eigenvalues -- 0.67890 0.68730 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74233 0.74253 0.74976 0.76639 Alpha virt. eigenvalues -- 0.76656 0.76729 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88184 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92935 0.94184 0.94374 0.94877 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03040 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06544 1.08507 1.08750 1.08944 Alpha virt. eigenvalues -- 1.09592 1.12241 1.12383 1.12991 1.13192 Alpha virt. eigenvalues -- 1.13331 1.14216 1.19710 1.20959 1.21184 Alpha virt. eigenvalues -- 1.38332 1.45161 1.51884 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67170 1.82796 1.83370 2.60556 2.81341 Alpha virt. eigenvalues -- 2.83625 3.42050 3.92859 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658777 -0.008758 -0.001488 -0.001599 0.002795 0.089900 2 Ag -0.008758 18.957049 0.086082 0.085719 0.075602 -0.005525 3 Ag -0.001488 0.086082 18.628684 0.016833 0.051499 0.057889 4 Ag -0.001599 0.085719 0.016833 18.629518 0.051900 0.012731 5 Ag 0.002795 0.075602 0.051499 0.051900 18.628241 0.061007 6 Ag 0.089900 -0.005525 0.057889 0.012731 0.061007 18.632533 7 Ag 0.090136 -0.005409 0.012758 0.057709 0.060761 0.047968 8 Ag 0.089838 -0.005432 0.012757 0.057967 0.013085 0.017426 9 Ag 0.089886 -0.005650 0.057852 0.012714 0.013069 0.056954 10 Ag 0.002829 0.075969 0.051308 0.051602 0.018043 0.013091 11 N 0.055495 0.000022 0.000365 0.000375 -0.000586 -0.004414 12 C -0.002322 0.000002 -0.000060 -0.000123 0.000049 -0.002532 13 C -0.002375 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002417 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012421 -0.000001 -0.000022 -0.000298 0.000051 0.001944 16 C -0.002409 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003256 18 C -0.003747 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000150 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090136 0.089838 0.089886 0.002829 0.055495 -0.002322 2 Ag -0.005409 -0.005432 -0.005650 0.075969 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057852 0.051308 0.000365 -0.000060 4 Ag 0.057709 0.057967 0.012714 0.051602 0.000375 -0.000123 5 Ag 0.060761 0.013085 0.013069 0.018043 -0.000586 0.000049 6 Ag 0.047968 0.017426 0.056954 0.013091 -0.004414 -0.002532 7 Ag 18.631990 0.056647 0.017356 0.013106 -0.004464 0.002282 8 Ag 0.056647 18.632282 0.048190 0.060835 -0.004318 0.002209 9 Ag 0.017356 0.048190 18.632805 0.060844 -0.004524 -0.002544 10 Ag 0.013106 0.060835 0.060844 18.627703 -0.000587 0.000047 11 N -0.004464 -0.004318 -0.004524 -0.000587 6.325920 0.461992 12 C 0.002282 0.002209 -0.002544 0.000047 0.461992 5.280707 13 C -0.002556 -0.002538 0.002286 0.000048 0.461939 -0.197003 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043221 0.452561 15 H -0.003248 -0.003284 0.001954 0.000047 -0.026765 0.328432 16 C -0.000634 -0.000621 0.000656 -0.000022 -0.043279 -0.028799 17 H 0.001949 0.001923 -0.003220 0.000052 -0.026636 0.006388 18 C 0.000011 0.000009 0.000011 0.000000 -0.035123 -0.076331 19 H -0.000293 -0.000291 0.000152 0.000001 0.003476 -0.018035 20 H 0.000152 0.000149 -0.000291 0.000001 0.003475 0.000809 21 H -0.000014 -0.000013 -0.000014 0.000000 -0.000180 0.004170 13 14 15 16 17 18 1 Ag -0.002375 -0.002417 0.012421 -0.002409 0.012333 -0.003747 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001944 0.000670 -0.003256 0.000010 7 Ag -0.002556 0.000664 -0.003248 -0.000634 0.001949 0.000011 8 Ag -0.002538 0.000681 -0.003284 -0.000621 0.001923 0.000009 9 Ag 0.002286 -0.000635 0.001954 0.000656 -0.003220 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.461939 -0.043221 -0.026765 -0.043279 -0.026636 -0.035123 12 C -0.197003 0.452561 0.328432 -0.028799 0.006388 -0.076331 13 C 5.281437 -0.028745 0.006400 0.452251 0.328431 -0.076340 14 C -0.028745 5.088652 -0.050678 -0.057395 -0.000958 0.527677 15 H 0.006400 -0.050678 0.482581 -0.000959 -0.000069 0.004417 16 C 0.452251 -0.057395 -0.000959 5.089169 -0.050675 0.527916 17 H 0.328431 -0.000958 -0.000069 -0.050675 0.482295 0.004416 18 C -0.076340 0.527677 0.004417 0.527916 0.004416 5.005521 19 H 0.000806 0.312939 0.001954 0.004624 0.000004 -0.018182 20 H -0.018058 0.004623 0.000004 0.312883 0.001973 -0.018134 21 H 0.004176 -0.024603 -0.000069 -0.024608 -0.000068 0.324372 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000150 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000149 -0.000013 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003476 0.003475 -0.000180 12 C -0.018035 0.000809 0.004170 13 C 0.000806 -0.018058 0.004176 14 C 0.312939 0.004623 -0.024603 15 H 0.001954 0.000004 -0.000069 16 C 0.004624 0.312883 -0.024608 17 H 0.000004 0.001973 -0.000068 18 C -0.018182 -0.018134 0.324372 19 H 0.473391 -0.000076 -0.001648 20 H -0.000076 0.473485 -0.001647 21 H -0.001648 -0.001647 0.476906 Mulliken atomic charges: 1 1 Ag -0.084427 2 Ag -0.249671 3 Ag 0.025911 4 Ag 0.024983 5 Ag 0.024431 6 Ag 0.022155 7 Ag 0.023127 8 Ag 0.022498 9 Ag 0.022148 10 Ag 0.025106 11 N -0.118959 12 C -0.211899 13 C -0.212254 14 C -0.178535 15 H 0.245189 16 C -0.178808 17 H 0.245389 18 C -0.166499 19 H 0.238653 20 H 0.238571 21 H 0.242890 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084427 2 Ag -0.249671 3 Ag 0.025911 4 Ag 0.024983 5 Ag 0.024431 6 Ag 0.022155 7 Ag 0.023127 8 Ag 0.022498 9 Ag 0.022148 10 Ag 0.025106 11 N -0.118959 12 C 0.033290 13 C 0.033135 14 C 0.060118 15 H 0.000000 16 C 0.059763 17 H 0.000000 18 C 0.076391 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12543.1749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6236 Y= -0.0025 Z= -0.0010 Tot= 9.6236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8865 YY= -226.3564 ZZ= -236.6849 XY= 0.0551 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0894 YY= -11.3804 ZZ= -21.7090 XY= 0.0551 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -282.0412 YYY= 0.0354 ZZZ= 0.0583 XYY= 64.5477 XXY= -0.0058 XXZ= -0.0052 XZZ= 135.7794 YZZ= 0.0338 YYZ= 0.0095 XYZ= -0.1866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10466.2890 YYYY= -2406.1911 ZZZZ= -2207.0590 XXXY= 0.8590 XXXZ= 0.8223 YYYX= -0.1231 YYYZ= -0.0374 ZZZX= -0.3239 ZZZY= -0.2147 XXYY= -2540.4396 XXZZ= -3001.1778 YYZZ= -782.6883 XXYZ= 1.2818 YYXZ= -0.0290 ZZXY= -0.1631 N-N= 3.261266034181D+03 E-N=-1.023202642734D+04 KE= 7.865520447441D+02 Exact polarizability: 707.334 -0.077 410.396 -0.052 0.070 377.532 Approx polarizability:1513.053 -0.1251091.823 -0.054 0.1821004.303 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 7 21:52:35 2008, MaxMem= 1009254400 cpu: 33.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 12 IXYZ=1 IStep= 2. Leave Link 106 at Fri Nov 7 21:52:35 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2557333996 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 7 21:52:36 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Fri Nov 7 21:52:43 2008, MaxMem= 1009254400 cpu: 296.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 7 21:52:45 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Nov 7 21:52:46 2008, MaxMem= 1009254400 cpu: 9.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564497406 DIIS: error= 3.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564497406 IErMin= 1 ErrMin= 3.02D-05 ErrMax= 3.02D-05 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 3.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.12D-06 MaxDP=2.44D-04 OVMax= 1.98D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.12D-06 CP: 1.00D+00 E= -1706.29564549645 Delta-E= -0.000000522397 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564549645 IErMin= 1 ErrMin= 3.02D-05 ErrMax= 3.47D-05 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 3.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D+00 0.720D+00 Coeff: 0.280D+00 0.720D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=2.51D-04 DE=-5.22D-07 OVMax= 2.19D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 9.82D-01 E= -1706.29564543070 Delta-E= 0.000000065759 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564549645 IErMin= 1 ErrMin= 3.02D-05 ErrMax= 4.79D-05 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.558D+00 0.461D+00 Coeff: -0.188D-01 0.558D+00 0.461D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=1.49D-04 DE= 6.58D-08 OVMax= 1.46D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.48D-07 CP: 1.00D+00 1.01D+00 2.94D-01 E= -1706.29564559190 Delta-E= -0.000000161204 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564559190 IErMin= 4 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 4.54D-09 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-01 0.336D+00 0.304D+00 0.376D+00 Coeff: -0.162D-01 0.336D+00 0.304D+00 0.376D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.36D-07 MaxDP=2.82D-05 DE=-1.61D-07 OVMax= 5.31D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.18D-07 CP: 1.00D+00 1.01D+00 4.16D-01 3.72D-01 E= -1706.29564559962 Delta-E= -0.000000007724 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564559962 IErMin= 5 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 3.63D-10 BMatP= 4.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-02 0.739D-01 0.876D-01 0.225D+00 0.619D+00 Coeff: -0.541D-02 0.739D-01 0.876D-01 0.225D+00 0.619D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=1.17D-05 DE=-7.72D-09 OVMax= 1.74D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.01D+00 4.07D-01 5.56D-01 5.24D-01 E= -1706.29564560241 Delta-E= -0.000000002789 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564560241 IErMin= 5 ErrMin= 1.16D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 3.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-02 0.272D-03 0.166D-01 0.108D+00 0.453D+00 0.424D+00 Coeff: -0.155D-02 0.272D-03 0.166D-01 0.108D+00 0.453D+00 0.424D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.15D-08 MaxDP=4.43D-06 DE=-2.79D-09 OVMax= 6.62D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.95D-08 CP: 1.00D+00 1.01D+00 4.14D-01 5.05D-01 6.96D-01 CP: 5.72D-01 E= -1706.29564560441 Delta-E= -0.000000001994 Rises=F Damp=F DIIS: error= 8.97D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564560441 IErMin= 7 ErrMin= 8.97D-08 ErrMax= 8.97D-08 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.659D-02-0.365D-02 0.150D-01 0.669D-01 0.996D-01 Coeff-Com: 0.829D+00 Coeff: 0.118D-03-0.659D-02-0.365D-02 0.150D-01 0.669D-01 0.996D-01 Coeff: 0.829D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=5.84D-07 DE=-1.99D-09 OVMax= 1.78D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.65D-09 CP: 1.00D+00 1.01D+00 4.12D-01 5.20D-01 6.94D-01 CP: 5.84D-01 9.27D-01 E= -1706.29564560199 Delta-E= 0.000000002417 Rises=F Damp=F DIIS: error= 3.60D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564560441 IErMin= 8 ErrMin= 3.60D-08 ErrMax= 3.60D-08 EMaxC= 1.00D-01 BMatC= 2.21D-13 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-03-0.293D-02-0.287D-02-0.364D-02-0.529D-02 0.595D-02 Coeff-Com: 0.347D+00 0.661D+00 Coeff: 0.176D-03-0.293D-02-0.287D-02-0.364D-02-0.529D-02 0.595D-02 Coeff: 0.347D+00 0.661D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.45D-09 MaxDP=2.50D-07 DE= 2.42D-09 OVMax= 5.07D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 3.39D-09 CP: 1.00D+00 1.01D+00 4.12D-01 5.18D-01 7.03D-01 CP: 5.82D-01 9.88D-01 8.20D-01 E= -1706.29564560593 Delta-E= -0.000000003938 Rises=F Damp=F DIIS: error= 1.83D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29564560593 IErMin= 9 ErrMin= 1.83D-08 ErrMax= 1.83D-08 EMaxC= 1.00D-01 BMatC= 4.81D-14 BMatP= 2.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.801D-04-0.866D-03-0.113D-02-0.367D-02-0.101D-01-0.572D-02 Coeff-Com: 0.101D+00 0.385D+00 0.535D+00 Coeff: 0.801D-04-0.866D-03-0.113D-02-0.367D-02-0.101D-01-0.572D-02 Coeff: 0.101D+00 0.385D+00 0.535D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.28D-09 MaxDP=7.20D-08 DE=-3.94D-09 OVMax= 2.17D-07 SCF Done: E(RB+HF-LYP) = -1706.29564561 A.U. after 9 cycles Convg = 0.2281D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865502376803D+02 PE=-1.023200509581D+04 EE= 4.477903479120D+03 Leave Link 502 at Fri Nov 7 21:53:13 2008, MaxMem= 1009254400 cpu: 1146.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12033958D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44878812D-01 Leave Link 801 at Fri Nov 7 21:53:13 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.60D+00 Max=1.00D+03 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.11D+02 Max=1.43D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.76D+02 Max=2.75D+04 LinEq1: Iter= 3 NonCon= 21 RMS=6.94D+03 Max=9.41D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.16D+04 Max=3.14D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.62D+04 Max=5.41D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.15D+05 Max=1.27D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.81D+05 Max=2.30D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.28D+05 Max=1.11D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.75D+05 Max=3.34D+07 LinEq1: Iter= 10 NonCon= 21 RMS=9.27D+05 Max=1.07D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.87D+06 Max=5.02D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.13D+07 Max=1.04D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.34D+07 Max=2.51D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.65D+07 Max=3.71D+09 LinEq1: Iter= 15 NonCon= 21 RMS=8.53D+07 Max=9.38D+09 LinEq1: Iter= 16 NonCon= 21 RMS=2.80D+08 Max=3.49D+10 LinEq1: Iter= 17 NonCon= 21 RMS=5.66D+08 Max=4.51D+10 LinEq1: Iter= 18 NonCon= 21 RMS=9.13D+08 Max=7.62D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.33D+09 Max=1.45D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.00D+09 Max=6.02D+11 LinEq1: Iter= 21 NonCon= 21 RMS=8.04D+09 Max=7.58D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.28D+09 Max=3.87D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.83D+09 Max=6.72D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.13D+10 Max=1.31D+12 LinEq1: Iter= 25 NonCon= 21 RMS=8.14D+09 Max=9.38D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.47D+09 Max=2.18D+11 LinEq1: Iter= 27 NonCon= 21 RMS=3.01D+09 Max=2.35D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.77D+09 Max=1.88D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.34D+09 Max=3.02D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.38D+09 Max=2.62D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.56D+09 Max=1.80D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.54D+09 Max=1.02D+11 LinEq1: Iter= 33 NonCon= 18 RMS=1.18D+09 Max=7.86D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.17D+09 Max=9.66D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.88D+08 Max=7.45D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.33D+08 Max=9.20D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.97D+08 Max=5.78D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.04D+08 Max=1.88D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.37D+08 Max=2.42D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.45D+08 Max=2.72D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.94D+08 Max=2.19D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.73D+08 Max=1.28D+10 LinEq1: Iter= 43 NonCon= 18 RMS=1.02D+08 Max=6.28D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.17D+07 Max=7.10D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.20D+07 Max=4.16D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.88D+07 Max=2.87D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.11D+07 Max=2.06D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.49D+07 Max=1.28D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.20D+07 Max=1.31D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.64D+06 Max=5.31D+08 LinEq1: Iter= 51 NonCon= 15 RMS=7.54D+06 Max=3.96D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.14D+06 Max=2.88D+08 LinEq1: Iter= 53 NonCon= 14 RMS=3.04D+06 Max=4.11D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.34D+06 Max=1.23D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.31D+06 Max=8.04D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.12D+05 Max=7.60D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.80D+05 Max=2.26D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.14D+05 Max=1.50D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.36D+05 Max=8.72D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.20D+05 Max=7.29D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.90D+04 Max=3.00D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.00D+04 Max=2.27D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.24D+04 Max=2.23D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.90D+04 Max=1.85D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.72D+04 Max=2.13D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.04D+04 Max=6.46D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.38D+03 Max=3.98D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.23D+03 Max=3.28D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.19D+03 Max=2.49D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.27D+03 Max=1.14D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.64D+02 Max=5.72D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.73D+02 Max=5.39D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.51D+02 Max=2.29D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.81D+01 Max=5.28D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.55D+01 Max=1.82D+03 LinEq1: Iter= 76 NonCon= 9 RMS=1.00D+01 Max=8.24D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.92D+00 Max=2.66D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.66D+00 Max=1.16D+02 LinEq1: Iter= 79 NonCon= 9 RMS=9.46D-01 Max=8.83D+01 LinEq1: Iter= 80 NonCon= 9 RMS=3.46D-01 Max=2.50D+01 LinEq1: Iter= 81 NonCon= 9 RMS=2.07D-01 Max=1.26D+01 LinEq1: Iter= 82 NonCon= 9 RMS=7.57D-02 Max=4.15D+00 LinEq1: Iter= 83 NonCon= 9 RMS=2.42D-02 Max=1.05D+00 LinEq1: Iter= 84 NonCon= 9 RMS=1.24D-02 Max=1.06D+00 LinEq1: Iter= 85 NonCon= 6 RMS=3.78D-03 Max=1.66D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.85D-04 Max=6.14D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.79D-04 Max=3.35D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.60D-05 Max=5.73D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.65D-05 Max=1.66D-03 LinEq1: Iter= 90 NonCon= 6 RMS=9.05D-06 Max=5.99D-04 LinEq1: Iter= 91 NonCon= 6 RMS=3.74D-06 Max=2.70D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.23D-06 Max=7.39D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.42D-07 Max=3.97D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.73D-07 Max=1.23D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.11D-08 Max=4.57D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.32D-08 Max=2.91D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.51D-08 Max=9.48D-07 LinEq1: Iter= 98 NonCon= 3 RMS=5.96D-09 Max=3.85D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.09D-09 Max=2.19D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.01D-09 Max=5.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707325D+03 2 -0.710516D-01 0.410405D+03 3 -0.518639D-01 0.697598D-01 0.377537D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853867D+03 2 -0.107821D+00 0.452907D+03 3 -0.678983D-01 0.663694D-01 0.419286D+03 Isotropic polarizability for W= 0.058042 575.35 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979652D+03 2 -0.144529D+00 0.483361D+03 3 -0.965768D-01 0.629664D-01 0.449310D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152128D+04 2 -0.469230D+00 0.541505D+03 3 -0.342879D+00 0.517902D-01 0.506891D+03 Isotropic polarizability for W= 0.088645 856.56 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267257D+05 2 0.111787D+02 0.860996D+03 3 0.632151D+01 0.797517D-01 0.818782D+03 Isotropic polarizability for W= 0.123144 -8348.65 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.195917D+03 2 0.255378D+01 0.252488D+04 3 0.117500D+01 0.685087D+00 0.191551D+04 Isotropic polarizability for W= 0.140195 1414.82 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644450D+03 2 0.262761D+01 -0.138379D+04 3 0.108634D-02 -0.141205D+01 -0.510732D+03 Isotropic polarizability for W= 0.154452 -846.32 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707325D+03-0.710516D-01-0.518639D-01 2-0.710516D-01 0.410405D+03 0.697598D-01 3-0.518639D-01 0.697598D-01 0.377537D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853867D+03-0.107821D+00-0.678983D-01 2-0.107821D+00 0.452907D+03 0.663694D-01 3-0.678983D-01 0.663694D-01 0.419286D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979652D+03-0.144529D+00-0.965768D-01 2-0.144529D+00 0.483361D+03 0.629664D-01 3-0.965768D-01 0.629664D-01 0.449310D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152128D+04-0.469230D+00-0.342879D+00 2-0.469230D+00 0.541505D+03 0.517902D-01 3-0.342879D+00 0.517902D-01 0.506891D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267257D+05 0.111787D+02 0.632151D+01 2 0.111787D+02 0.860996D+03 0.797517D-01 3 0.632151D+01 0.797517D-01 0.818782D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.195917D+03 0.255378D+01 0.117500D+01 2 0.255378D+01 0.252488D+04 0.685087D+00 3 0.117500D+01 0.685087D+00 0.191551D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644450D+03 0.262761D+01 0.108634D-02 2 0.262761D+01-0.138379D+04-0.141205D+01 3 0.108634D-02-0.141205D+01-0.510732D+03 Leave Link 1002 at Fri Nov 7 23:20:44 2008, MaxMem= 1009254400 cpu: 252527.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37984 -10.26559 -10.26557 -10.24992 -10.24092 Alpha occ. eigenvalues -- -10.24090 -3.60219 -3.60204 -3.60204 -3.60188 Alpha occ. eigenvalues -- -3.60171 -3.60165 -3.60150 -3.60143 -3.58409 Alpha occ. eigenvalues -- -3.57530 -2.24283 -2.24224 -2.24224 -2.24223 Alpha occ. eigenvalues -- -2.24214 -2.24176 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24027 -2.23994 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23899 -2.23895 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23853 -2.23842 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98535 -0.84013 -0.80083 -0.66783 Alpha occ. eigenvalues -- -0.66357 -0.56441 -0.51692 -0.50581 -0.46919 Alpha occ. eigenvalues -- -0.44384 -0.43221 -0.40202 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36562 -0.36447 -0.36191 -0.36002 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35493 -0.35489 -0.35439 -0.35392 Alpha occ. eigenvalues -- -0.35119 -0.35110 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33416 -0.33268 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32917 -0.32823 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32376 -0.32132 -0.31727 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30898 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30046 -0.29908 -0.29902 -0.29641 -0.29469 Alpha occ. eigenvalues -- -0.29361 -0.29355 -0.29298 -0.29038 -0.28949 Alpha occ. eigenvalues -- -0.28923 -0.27572 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13403 Alpha virt. eigenvalues -- -0.08915 -0.08869 -0.07545 -0.07513 -0.06710 Alpha virt. eigenvalues -- -0.05166 -0.04811 -0.02843 -0.00891 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01758 0.01999 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05844 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06418 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09584 0.09779 0.09938 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10943 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12160 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13682 0.15778 0.16215 0.16768 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21550 Alpha virt. eigenvalues -- 0.21672 0.21766 0.23986 0.24622 0.25630 Alpha virt. eigenvalues -- 0.25763 0.26111 0.27194 0.27485 0.28517 Alpha virt. eigenvalues -- 0.28702 0.30053 0.30095 0.30796 0.31647 Alpha virt. eigenvalues -- 0.32061 0.32974 0.34498 0.34794 0.35371 Alpha virt. eigenvalues -- 0.36585 0.37023 0.37685 0.38968 0.40923 Alpha virt. eigenvalues -- 0.42065 0.43033 0.44329 0.45500 0.47360 Alpha virt. eigenvalues -- 0.53073 0.54774 0.55200 0.56759 0.56989 Alpha virt. eigenvalues -- 0.57156 0.57402 0.57995 0.58717 0.58771 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62717 0.63452 0.66775 Alpha virt. eigenvalues -- 0.67063 0.67368 0.67414 0.67470 0.67743 Alpha virt. eigenvalues -- 0.67890 0.68705 0.71424 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74234 0.74251 0.74977 0.76637 Alpha virt. eigenvalues -- 0.76655 0.76728 0.79801 0.82918 0.86139 Alpha virt. eigenvalues -- 0.88185 0.89606 0.89610 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92936 0.94184 0.94374 0.94879 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03044 1.04124 1.04562 Alpha virt. eigenvalues -- 1.06305 1.06547 1.08507 1.08759 1.08957 Alpha virt. eigenvalues -- 1.09593 1.12235 1.12388 1.12991 1.13213 Alpha virt. eigenvalues -- 1.13332 1.14224 1.19722 1.20959 1.21204 Alpha virt. eigenvalues -- 1.38333 1.45151 1.51881 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67142 1.82797 1.83370 2.60516 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42022 3.92833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658700 -0.008756 -0.001503 -0.001588 0.002792 0.089876 2 Ag -0.008756 18.957063 0.086093 0.085699 0.075606 -0.005509 3 Ag -0.001503 0.086093 18.628694 0.016835 0.051505 0.057883 4 Ag -0.001588 0.085699 0.016835 18.629518 0.051899 0.012734 5 Ag 0.002792 0.075606 0.051505 0.051899 18.628249 0.061002 6 Ag 0.089876 -0.005509 0.057883 0.012734 0.061002 18.632503 7 Ag 0.090160 -0.005428 0.012758 0.057711 0.060768 0.047971 8 Ag 0.089862 -0.005451 0.012757 0.057968 0.013088 0.017430 9 Ag 0.089862 -0.005634 0.057846 0.012717 0.013067 0.056926 10 Ag 0.002827 0.075973 0.051314 0.051601 0.018044 0.013088 11 N 0.055523 0.000022 0.000365 0.000375 -0.000586 -0.004400 12 C -0.002264 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002390 0.000002 -0.000123 -0.000060 0.000047 0.002227 14 C -0.002409 0.000000 0.000000 0.000062 -0.000022 -0.000627 15 H 0.012382 -0.000001 -0.000021 -0.000297 0.000050 0.001937 16 C -0.002402 0.000000 0.000062 0.000000 -0.000022 0.000672 17 H 0.012339 -0.000001 -0.000295 -0.000022 0.000048 -0.003260 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000008 19 H 0.002387 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090160 0.089862 0.089862 0.002827 0.055523 -0.002264 2 Ag -0.005428 -0.005451 -0.005634 0.075973 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057846 0.051314 0.000365 -0.000060 4 Ag 0.057711 0.057968 0.012717 0.051601 0.000375 -0.000124 5 Ag 0.060768 0.013088 0.013067 0.018044 -0.000586 0.000049 6 Ag 0.047971 0.017430 0.056926 0.013088 -0.004400 -0.002534 7 Ag 18.632040 0.056671 0.017360 0.013109 -0.004481 0.002284 8 Ag 0.056671 18.632332 0.048193 0.060841 -0.004335 0.002211 9 Ag 0.017360 0.048193 18.632774 0.060838 -0.004511 -0.002545 10 Ag 0.013109 0.060841 0.060838 18.627711 -0.000587 0.000047 11 N -0.004481 -0.004335 -0.004511 -0.000587 6.326447 0.461891 12 C 0.002284 0.002211 -0.002545 0.000047 0.461891 5.280493 13 C -0.002553 -0.002536 0.002282 0.000048 0.461914 -0.196662 14 C 0.000663 0.000680 -0.000632 -0.000021 -0.043486 0.452635 15 H -0.003244 -0.003280 0.001948 0.000047 -0.026577 0.328361 16 C -0.000636 -0.000622 0.000658 -0.000022 -0.043300 -0.028790 17 H 0.001951 0.001925 -0.003224 0.000051 -0.026642 0.006375 18 C 0.000012 0.000009 0.000009 0.000000 -0.035062 -0.076187 19 H -0.000293 -0.000291 0.000152 0.000001 0.003490 -0.018073 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000808 21 H -0.000014 -0.000013 -0.000014 0.000000 -0.000182 0.004168 13 14 15 16 17 18 1 Ag -0.002390 -0.002409 0.012382 -0.002402 0.012339 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000123 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000297 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000050 -0.000022 0.000048 0.000000 6 Ag 0.002227 -0.000627 0.001937 0.000672 -0.003260 0.000008 7 Ag -0.002553 0.000663 -0.003244 -0.000636 0.001951 0.000012 8 Ag -0.002536 0.000680 -0.003280 -0.000622 0.001925 0.000009 9 Ag 0.002282 -0.000632 0.001948 0.000658 -0.003224 0.000009 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000051 0.000000 11 N 0.461914 -0.043486 -0.026577 -0.043300 -0.026642 -0.035062 12 C -0.196662 0.452635 0.328361 -0.028790 0.006375 -0.076187 13 C 5.280754 -0.028636 0.006369 0.452315 0.328452 -0.076355 14 C -0.028636 5.088784 -0.050517 -0.057372 -0.000960 0.527707 15 H 0.006369 -0.050517 0.481735 -0.000954 -0.000069 0.004395 16 C 0.452315 -0.057372 -0.000954 5.089150 -0.050671 0.527832 17 H 0.328452 -0.000960 -0.000069 -0.050671 0.482311 0.004419 18 C -0.076355 0.527707 0.004395 0.527832 0.004419 5.005295 19 H 0.000806 0.312798 0.001979 0.004627 0.000004 -0.018164 20 H -0.018069 0.004626 0.000004 0.312885 0.001971 -0.018144 21 H 0.004180 -0.024609 -0.000068 -0.024616 -0.000068 0.324388 19 20 21 1 Ag 0.002387 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000013 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003490 0.003477 -0.000182 12 C -0.018073 0.000808 0.004168 13 C 0.000806 -0.018069 0.004180 14 C 0.312798 0.004626 -0.024609 15 H 0.001979 0.000004 -0.000068 16 C 0.004627 0.312885 -0.024616 17 H 0.000004 0.001971 -0.000068 18 C -0.018164 -0.018144 0.324388 19 H 0.473687 -0.000076 -0.001647 20 H -0.000076 0.473500 -0.001646 21 H -0.001647 -0.001646 0.476901 Mulliken atomic charges: 1 1 Ag -0.084399 2 Ag -0.249680 3 Ag 0.025901 4 Ag 0.024985 5 Ag 0.024415 6 Ag 0.022226 7 Ag 0.023038 8 Ag 0.022410 9 Ag 0.022219 10 Ag 0.025090 11 N -0.119357 12 C -0.212085 13 C -0.212012 14 C -0.178666 15 H 0.245821 16 C -0.178795 17 H 0.245368 18 C -0.166412 19 H 0.238473 20 H 0.238570 21 H 0.242888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084399 2 Ag -0.249680 3 Ag 0.025901 4 Ag 0.024985 5 Ag 0.024415 6 Ag 0.022226 7 Ag 0.023038 8 Ag 0.022410 9 Ag 0.022219 10 Ag 0.025090 11 N -0.119357 12 C 0.033736 13 C 0.033356 14 C 0.059808 15 H 0.000000 16 C 0.059775 17 H 0.000000 18 C 0.076476 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6245 Y= -0.0009 Z= -0.0010 Tot= 9.6245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8939 YY= -226.3498 ZZ= -236.6880 XY= 0.0482 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0833 YY= -11.3726 ZZ= -21.7107 XY= 0.0482 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9805 YYY= 0.0332 ZZZ= 0.0583 XYY= 64.5040 XXY= -0.0007 XXZ= -0.0051 XZZ= 135.7859 YZZ= 0.0264 YYZ= 0.0096 XYZ= -0.1868 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10466.9296 YYYY= -2406.2140 ZZZZ= -2207.0784 XXXY= 1.1649 XXXZ= 0.8228 YYYX= -0.1235 YYYZ= -0.0373 ZZZX= -0.3240 ZZZY= -0.2147 XXYY= -2540.2283 XXZZ= -3001.2092 YYZZ= -782.7027 XXYZ= 1.2826 YYXZ= -0.0293 ZZXY= -0.1287 N-N= 3.261255733400D+03 E-N=-1.023200508854D+04 KE= 7.865502376803D+02 Exact polarizability: 707.325 -0.071 410.405 -0.052 0.070 377.537 Approx polarizability:1513.026 -0.0931091.897 -0.054 0.1821004.317 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 7 23:20:45 2008, MaxMem= 1009254400 cpu: 37.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 12 IXYZ=2 IStep= 1. Leave Link 106 at Fri Nov 7 23:20:46 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2932808140 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 7 23:20:46 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Fri Nov 7 23:20:54 2008, MaxMem= 1009254400 cpu: 332.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 7 23:20:55 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Nov 7 23:20:55 2008, MaxMem= 1009254400 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564469584 DIIS: error= 3.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564469584 IErMin= 1 ErrMin= 3.00D-05 ErrMax= 3.00D-05 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 3.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.13D-06 MaxDP=2.44D-04 OVMax= 1.96D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.13D-06 CP: 1.00D+00 E= -1706.29564521791 Delta-E= -0.000000522066 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564521791 IErMin= 1 ErrMin= 3.00D-05 ErrMax= 3.45D-05 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 3.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D+00 0.720D+00 Coeff: 0.280D+00 0.720D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=2.51D-04 DE=-5.22D-07 OVMax= 2.18D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 9.83D-01 E= -1706.29564515387 Delta-E= 0.000000064039 Rises=F Damp=F DIIS: error= 4.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564521791 IErMin= 1 ErrMin= 3.00D-05 ErrMax= 4.76D-05 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-01 0.558D+00 0.461D+00 Coeff: -0.187D-01 0.558D+00 0.461D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=1.49D-04 DE= 6.40D-08 OVMax= 1.45D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.49D-07 CP: 1.00D+00 1.01D+00 2.95D-01 E= -1706.29564531421 Delta-E= -0.000000160339 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564531421 IErMin= 4 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 4.53D-09 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-01 0.335D+00 0.304D+00 0.377D+00 Coeff: -0.162D-01 0.335D+00 0.304D+00 0.377D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.36D-07 MaxDP=2.82D-05 DE=-1.60D-07 OVMax= 5.31D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.19D-07 CP: 1.00D+00 1.01D+00 4.17D-01 3.72D-01 E= -1706.29564532048 Delta-E= -0.000000006278 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564532048 IErMin= 5 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 3.64D-10 BMatP= 4.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-02 0.738D-01 0.876D-01 0.225D+00 0.619D+00 Coeff: -0.540D-02 0.738D-01 0.876D-01 0.225D+00 0.619D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=1.17D-05 DE=-6.28D-09 OVMax= 1.74D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.01D+00 4.07D-01 5.57D-01 5.23D-01 E= -1706.29564531832 Delta-E= 0.000000002169 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564532048 IErMin= 5 ErrMin= 1.17D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 3.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-02 0.255D-03 0.166D-01 0.108D+00 0.453D+00 0.423D+00 Coeff: -0.155D-02 0.255D-03 0.166D-01 0.108D+00 0.453D+00 0.423D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.17D-08 MaxDP=4.44D-06 DE= 2.17D-09 OVMax= 6.64D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.95D-08 CP: 1.00D+00 1.01D+00 4.15D-01 5.06D-01 6.96D-01 CP: 5.71D-01 E= -1706.29564531683 Delta-E= 0.000000001484 Rises=F Damp=F DIIS: error= 8.90D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1706.29564532048 IErMin= 7 ErrMin= 8.90D-08 ErrMax= 8.90D-08 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.658D-02-0.366D-02 0.150D-01 0.667D-01 0.996D-01 Coeff-Com: 0.829D+00 Coeff: 0.118D-03-0.658D-02-0.366D-02 0.150D-01 0.667D-01 0.996D-01 Coeff: 0.829D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=5.85D-07 DE= 1.48D-09 OVMax= 1.77D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.63D-09 CP: 1.00D+00 1.01D+00 4.12D-01 5.21D-01 6.93D-01 CP: 5.83D-01 9.28D-01 E= -1706.29564531926 Delta-E= -0.000000002433 Rises=F Damp=F DIIS: error= 3.62D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -1706.29564532048 IErMin= 8 ErrMin= 3.62D-08 ErrMax= 3.62D-08 EMaxC= 1.00D-01 BMatC= 2.20D-13 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-03-0.291D-02-0.286D-02-0.365D-02-0.529D-02 0.592D-02 Coeff-Com: 0.347D+00 0.662D+00 Coeff: 0.175D-03-0.291D-02-0.286D-02-0.365D-02-0.529D-02 0.592D-02 Coeff: 0.347D+00 0.662D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.44D-09 MaxDP=2.51D-07 DE=-2.43D-09 OVMax= 5.08D-07 SCF Done: E(RB+HF-LYP) = -1706.29564532 A.U. after 8 cycles Convg = 0.5443D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865527056920D+02 PE=-1.023208003976D+04 EE= 4.477938407931D+03 Leave Link 502 at Fri Nov 7 23:21:20 2008, MaxMem= 1009254400 cpu: 1058.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12029800D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44886938D-01 Leave Link 801 at Fri Nov 7 23:21:20 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.58D+00 Max=9.96D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.16D+02 Max=1.48D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.97D+02 Max=3.07D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.62D+03 Max=9.83D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.67D+04 Max=3.86D+06 LinEq1: Iter= 5 NonCon= 21 RMS=5.26D+04 Max=4.93D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.32D+05 Max=1.43D+07 LinEq1: Iter= 7 NonCon= 21 RMS=2.02D+05 Max=2.58D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.28D+05 Max=1.34D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.52D+05 Max=2.79D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.54D+05 Max=9.97D+07 LinEq1: Iter= 11 NonCon= 21 RMS=3.72D+06 Max=4.48D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.10D+07 Max=1.04D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.31D+07 Max=2.34D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.60D+07 Max=3.59D+09 LinEq1: Iter= 15 NonCon= 21 RMS=8.56D+07 Max=1.34D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.74D+08 Max=3.16D+10 LinEq1: Iter= 17 NonCon= 21 RMS=5.49D+08 Max=4.32D+10 LinEq1: Iter= 18 NonCon= 21 RMS=9.01D+08 Max=8.15D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.81D+09 Max=2.70D+11 LinEq1: Iter= 20 NonCon= 21 RMS=5.25D+09 Max=5.44D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.78D+09 Max=7.58D+11 LinEq1: Iter= 22 NonCon= 21 RMS=4.94D+09 Max=3.67D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.37D+09 Max=6.16D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.05D+10 Max=1.23D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.67D+09 Max=8.85D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.47D+09 Max=3.05D+11 LinEq1: Iter= 27 NonCon= 21 RMS=3.54D+09 Max=2.93D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.88D+09 Max=2.01D+11 LinEq1: Iter= 29 NonCon= 20 RMS=2.53D+09 Max=3.61D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.41D+09 Max=2.42D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.48D+09 Max=1.74D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.46D+09 Max=7.91D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.12D+09 Max=7.50D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.11D+09 Max=8.61D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.20D+08 Max=7.81D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.36D+08 Max=9.48D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.61D+08 Max=5.72D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.83D+08 Max=1.79D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.03D+08 Max=1.83D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.34D+08 Max=2.61D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.98D+08 Max=1.96D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.35D+08 Max=1.24D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.29D+07 Max=6.07D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.53D+07 Max=6.06D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.71D+07 Max=3.50D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.58D+07 Max=2.51D+09 LinEq1: Iter= 47 NonCon= 18 RMS=1.97D+07 Max=1.97D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.34D+07 Max=1.14D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.09D+07 Max=1.20D+09 LinEq1: Iter= 50 NonCon= 15 RMS=6.51D+06 Max=4.49D+08 LinEq1: Iter= 51 NonCon= 15 RMS=5.07D+06 Max=4.59D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.92D+06 Max=3.37D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.71D+06 Max=2.82D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.11D+06 Max=1.10D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.28D+06 Max=7.56D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.76D+05 Max=5.38D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.83D+05 Max=2.10D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.20D+05 Max=1.42D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.41D+05 Max=8.95D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.24D+05 Max=7.56D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.55D+04 Max=2.99D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.50D+04 Max=2.26D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.58D+04 Max=1.78D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.29D+04 Max=1.19D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.52D+04 Max=1.97D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.24D+03 Max=6.64D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.81D+03 Max=4.54D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.00D+03 Max=2.83D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.04D+03 Max=2.49D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.14D+03 Max=1.09D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.11D+02 Max=5.51D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.56D+02 Max=5.16D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.41D+02 Max=2.11D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.35D+01 Max=4.96D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.48D+01 Max=1.81D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.01D+00 Max=6.18D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.53D+00 Max=2.00D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.52D+00 Max=1.10D+02 LinEq1: Iter= 79 NonCon= 9 RMS=8.30D-01 Max=7.59D+01 LinEq1: Iter= 80 NonCon= 9 RMS=3.13D-01 Max=2.39D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.94D-01 Max=1.36D+01 LinEq1: Iter= 82 NonCon= 9 RMS=7.05D-02 Max=4.59D+00 LinEq1: Iter= 83 NonCon= 9 RMS=2.29D-02 Max=1.11D+00 LinEq1: Iter= 84 NonCon= 9 RMS=1.19D-02 Max=1.02D+00 LinEq1: Iter= 85 NonCon= 6 RMS=3.55D-03 Max=1.59D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.36D-04 Max=5.71D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.61D-04 Max=2.95D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.14D-05 Max=5.62D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.49D-05 Max=1.54D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.12D-05 Max=6.00D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.33D-06 Max=3.17D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.44D-06 Max=8.28D-05 LinEq1: Iter= 93 NonCon= 6 RMS=7.27D-07 Max=4.94D-05 LinEq1: Iter= 94 NonCon= 6 RMS=3.07D-07 Max=1.33D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.08D-07 Max=4.83D-06 LinEq1: Iter= 96 NonCon= 6 RMS=6.19D-08 Max=3.23D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.68D-08 Max=1.06D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.58D-09 Max=4.42D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.67D-09 Max=2.23D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.12D-09 Max=6.21D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707298D+03 2 -0.854998D-01 0.410397D+03 3 -0.518580D-01 0.697732D-01 0.377527D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853839D+03 2 -0.126680D+00 0.452896D+03 3 -0.677975D-01 0.663741D-01 0.419274D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.169979D+00 0.483347D+03 3 -0.966135D-01 0.629781D-01 0.449298D+03 Isotropic polarizability for W= 0.072323 637.43 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152189D+04 2 -0.552575D+00 0.541484D+03 3 -0.343335D+00 0.518224D-01 0.506875D+03 Isotropic polarizability for W= 0.088645 856.75 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268745D+05 2 0.107488D+02 0.860878D+03 3 0.635049D+01 0.795848D-01 0.818662D+03 Isotropic polarizability for W= 0.123144 -8398.31 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196474D+03 2 0.264607D+01 0.252112D+04 3 0.117446D+01 0.681698D+00 0.191240D+04 Isotropic polarizability for W= 0.140195 1412.35 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645424D+03 2 0.263391D+01 -0.139089D+04 3 0.689685D-02 -0.141142D+01 -0.515219D+03 Isotropic polarizability for W= 0.154452 -850.51 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707298D+03-0.854998D-01-0.518580D-01 2-0.854998D-01 0.410397D+03 0.697732D-01 3-0.518580D-01 0.697732D-01 0.377527D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853839D+03-0.126680D+00-0.677975D-01 2-0.126680D+00 0.452896D+03 0.663741D-01 3-0.677975D-01 0.663741D-01 0.419274D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.169979D+00-0.966135D-01 2-0.169979D+00 0.483347D+03 0.629781D-01 3-0.966135D-01 0.629781D-01 0.449298D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152189D+04-0.552575D+00-0.343335D+00 2-0.552575D+00 0.541484D+03 0.518224D-01 3-0.343335D+00 0.518224D-01 0.506875D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268745D+05 0.107488D+02 0.635049D+01 2 0.107488D+02 0.860878D+03 0.795848D-01 3 0.635049D+01 0.795848D-01 0.818662D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196474D+03 0.264607D+01 0.117446D+01 2 0.264607D+01 0.252112D+04 0.681698D+00 3 0.117446D+01 0.681698D+00 0.191240D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645424D+03 0.263391D+01 0.689685D-02 2 0.263391D+01-0.139089D+04-0.141142D+01 3 0.689685D-02-0.141142D+01-0.515219D+03 Leave Link 1002 at Sat Nov 8 00:51:19 2008, MaxMem= 1009254400 cpu: 245392.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37981 -10.26556 -10.26555 -10.24989 -10.24090 Alpha occ. eigenvalues -- -10.24088 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60166 -3.60151 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57531 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24173 -2.24110 -2.24072 Alpha occ. eigenvalues -- -2.24032 -2.24028 -2.23995 -2.23967 -2.23942 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23908 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23862 -2.23854 -2.23843 -2.23835 Alpha occ. eigenvalues -- -2.22275 -2.22238 -2.22105 -2.21391 -2.21259 Alpha occ. eigenvalues -- -2.21256 -0.98581 -0.84022 -0.80080 -0.66791 Alpha occ. eigenvalues -- -0.66349 -0.56437 -0.51702 -0.50570 -0.46903 Alpha occ. eigenvalues -- -0.44384 -0.43240 -0.40192 -0.36735 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36192 -0.36003 -0.36000 Alpha occ. eigenvalues -- -0.35597 -0.35494 -0.35489 -0.35440 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34353 -0.34333 -0.33876 Alpha occ. eigenvalues -- -0.33868 -0.33768 -0.33417 -0.33269 -0.33268 Alpha occ. eigenvalues -- -0.33243 -0.32918 -0.32825 -0.32747 -0.32404 Alpha occ. eigenvalues -- -0.32383 -0.32133 -0.31728 -0.31675 -0.31255 Alpha occ. eigenvalues -- -0.31172 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30721 -0.30481 -0.30219 -0.30211 -0.30117 Alpha occ. eigenvalues -- -0.30043 -0.29909 -0.29902 -0.29642 -0.29471 Alpha occ. eigenvalues -- -0.29362 -0.29356 -0.29300 -0.29039 -0.28950 Alpha occ. eigenvalues -- -0.28925 -0.27574 -0.21901 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13405 Alpha virt. eigenvalues -- -0.08916 -0.08870 -0.07546 -0.07513 -0.06698 Alpha virt. eigenvalues -- -0.05164 -0.04811 -0.02845 -0.00892 -0.00618 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00687 0.01462 0.01524 Alpha virt. eigenvalues -- 0.01756 0.01999 0.02014 0.03536 0.04239 Alpha virt. eigenvalues -- 0.04950 0.05048 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08171 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09595 0.09778 0.09937 0.10016 0.10045 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12165 0.12187 0.12299 Alpha virt. eigenvalues -- 0.13650 0.13681 0.15777 0.16214 0.16766 Alpha virt. eigenvalues -- 0.19885 0.21074 0.21249 0.21329 0.21556 Alpha virt. eigenvalues -- 0.21671 0.21763 0.23982 0.24627 0.25629 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27196 0.27484 0.28507 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30099 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35387 Alpha virt. eigenvalues -- 0.36587 0.37034 0.37684 0.38991 0.40922 Alpha virt. eigenvalues -- 0.42097 0.43029 0.44339 0.45499 0.47403 Alpha virt. eigenvalues -- 0.53072 0.54769 0.55197 0.56761 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57398 0.57994 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61031 0.62729 0.63451 0.66781 Alpha virt. eigenvalues -- 0.67062 0.67369 0.67415 0.67471 0.67747 Alpha virt. eigenvalues -- 0.67890 0.68740 0.71437 0.72307 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74236 0.74254 0.74976 0.76642 Alpha virt. eigenvalues -- 0.76656 0.76731 0.79797 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88181 0.89606 0.89609 0.90360 0.92014 Alpha virt. eigenvalues -- 0.92932 0.94184 0.94374 0.94880 0.94950 Alpha virt. eigenvalues -- 1.00590 1.00659 1.03042 1.04123 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06544 1.08507 1.08735 1.08937 Alpha virt. eigenvalues -- 1.09591 1.12231 1.12369 1.12990 1.13187 Alpha virt. eigenvalues -- 1.13331 1.14211 1.19697 1.20958 1.21181 Alpha virt. eigenvalues -- 1.38343 1.45153 1.51884 1.59052 1.65568 Alpha virt. eigenvalues -- 1.67189 1.82796 1.83369 2.60566 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42058 3.92873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658900 -0.008757 -0.001480 -0.001600 0.002796 0.089889 2 Ag -0.008757 18.957036 0.086085 0.085721 0.075600 -0.005528 3 Ag -0.001480 0.086085 18.628669 0.016831 0.051495 0.057892 4 Ag -0.001600 0.085721 0.016831 18.629530 0.051902 0.012729 5 Ag 0.002796 0.075600 0.051495 0.051902 18.628233 0.061012 6 Ag 0.089889 -0.005528 0.057892 0.012729 0.061012 18.632544 7 Ag 0.090131 -0.005405 0.012758 0.057705 0.060758 0.047970 8 Ag 0.089834 -0.005428 0.012758 0.057962 0.013085 0.017424 9 Ag 0.089875 -0.005653 0.057855 0.012713 0.013070 0.056963 10 Ag 0.002830 0.075967 0.051303 0.051604 0.018041 0.013091 11 N 0.055415 0.000022 0.000365 0.000377 -0.000587 -0.004424 12 C -0.002440 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002290 0.000002 -0.000124 -0.000060 0.000047 0.002234 14 C -0.002415 0.000000 0.000000 0.000063 -0.000022 -0.000633 15 H 0.012424 -0.000001 -0.000022 -0.000298 0.000051 0.001944 16 C -0.002409 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012328 -0.000001 -0.000295 -0.000022 0.000048 -0.003254 18 C -0.003747 0.000000 -0.000002 -0.000002 0.000000 0.000011 19 H 0.002385 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000368 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090131 0.089834 0.089875 0.002830 0.055415 -0.002440 2 Ag -0.005405 -0.005428 -0.005653 0.075967 0.000022 0.000002 3 Ag 0.012758 0.012758 0.057855 0.051303 0.000365 -0.000060 4 Ag 0.057705 0.057962 0.012713 0.051604 0.000377 -0.000124 5 Ag 0.060758 0.013085 0.013070 0.018041 -0.000587 0.000049 6 Ag 0.047970 0.017424 0.056963 0.013091 -0.004424 -0.002533 7 Ag 18.631974 0.056643 0.017355 0.013106 -0.004458 0.002291 8 Ag 0.056643 18.632267 0.048192 0.060832 -0.004311 0.002218 9 Ag 0.017355 0.048192 18.632815 0.060848 -0.004534 -0.002545 10 Ag 0.013106 0.060832 0.060848 18.627695 -0.000588 0.000047 11 N -0.004458 -0.004311 -0.004534 -0.000588 6.324461 0.462125 12 C 0.002291 0.002218 -0.002545 0.000047 0.462125 5.281930 13 C -0.002561 -0.002543 0.002289 0.000048 0.462171 -0.197534 14 C 0.000665 0.000682 -0.000638 -0.000021 -0.043180 0.452157 15 H -0.003248 -0.003284 0.001954 0.000047 -0.026664 0.328431 16 C -0.000634 -0.000620 0.000656 -0.000022 -0.043355 -0.028786 17 H 0.001950 0.001924 -0.003218 0.000052 -0.026585 0.006398 18 C 0.000010 0.000008 0.000012 0.000000 -0.034997 -0.076468 19 H -0.000293 -0.000291 0.000152 0.000001 0.003464 -0.018044 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000806 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004181 13 14 15 16 17 18 1 Ag -0.002290 -0.002415 0.012424 -0.002409 0.012328 -0.003747 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000063 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002234 -0.000633 0.001944 0.000670 -0.003254 0.000011 7 Ag -0.002561 0.000665 -0.003248 -0.000634 0.001950 0.000010 8 Ag -0.002543 0.000682 -0.003284 -0.000620 0.001924 0.000008 9 Ag 0.002289 -0.000638 0.001954 0.000656 -0.003218 0.000012 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462171 -0.043180 -0.026664 -0.043355 -0.026585 -0.034997 12 C -0.197534 0.452157 0.328431 -0.028786 0.006398 -0.076468 13 C 5.281821 -0.028924 0.006401 0.452542 0.328349 -0.076337 14 C -0.028924 5.089632 -0.050855 -0.057338 -0.000957 0.527794 15 H 0.006401 -0.050855 0.482839 -0.000963 -0.000069 0.004434 16 C 0.452542 -0.057338 -0.000963 5.089147 -0.050686 0.527672 17 H 0.328349 -0.000957 -0.000069 -0.050686 0.482369 0.004414 18 C -0.076337 0.527794 0.004434 0.527672 0.004414 5.005512 19 H 0.000808 0.312986 0.001965 0.004621 0.000004 -0.018129 20 H -0.018044 0.004621 0.000004 0.312877 0.001974 -0.018137 21 H 0.004173 -0.024626 -0.000068 -0.024609 -0.000068 0.324393 19 20 21 1 Ag 0.002385 0.002380 0.000368 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003464 0.003477 -0.000182 12 C -0.018044 0.000806 0.004181 13 C 0.000808 -0.018044 0.004173 14 C 0.312986 0.004621 -0.024626 15 H 0.001965 0.000004 -0.000068 16 C 0.004621 0.312877 -0.024609 17 H 0.000004 0.001974 -0.000068 18 C -0.018129 -0.018137 0.324393 19 H 0.473268 -0.000076 -0.001647 20 H -0.000076 0.473479 -0.001649 21 H -0.001647 -0.001649 0.476903 Mulliken atomic charges: 1 1 Ag -0.084417 2 Ag -0.249661 3 Ag 0.025919 4 Ag 0.024982 5 Ag 0.024444 6 Ag 0.022152 7 Ag 0.023142 8 Ag 0.022514 9 Ag 0.022145 10 Ag 0.025118 11 N -0.118012 12 C -0.212101 13 C -0.212467 14 C -0.178990 15 H 0.244979 16 C -0.178802 17 H 0.245346 18 C -0.166444 19 H 0.238687 20 H 0.238577 21 H 0.242890 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084417 2 Ag -0.249661 3 Ag 0.025919 4 Ag 0.024982 5 Ag 0.024444 6 Ag 0.022152 7 Ag 0.023142 8 Ag 0.022514 9 Ag 0.022145 10 Ag 0.025118 11 N -0.118012 12 C 0.032878 13 C 0.032879 14 C 0.059697 15 H 0.000000 16 C 0.059774 17 H 0.000000 18 C 0.076446 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.8822 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6207 Y= -0.0026 Z= -0.0010 Tot= 9.6207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9055 YY= -226.3599 ZZ= -236.6837 XY= 0.0551 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0776 YY= -11.3769 ZZ= -21.7007 XY= 0.0551 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.8554 YYY= 0.0477 ZZZ= 0.0583 XYY= 64.5676 XXY= 0.0012 XXZ= -0.0052 XZZ= 135.7784 YZZ= 0.0384 YYZ= 0.0095 XYZ= -0.1866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.4656 YYYY= -2406.1348 ZZZZ= -2207.0471 XXXY= 0.7763 XXXZ= 0.8222 YYYX= -0.2290 YYYZ= -0.0374 ZZZX= -0.3239 ZZZY= -0.2147 XXYY= -2540.4753 XXZZ= -3001.1491 YYZZ= -782.6767 XXYZ= 1.2814 YYXZ= -0.0290 ZZXY= -0.1945 N-N= 3.261293280814D+03 E-N=-1.023208001478D+04 KE= 7.865527056920D+02 Exact polarizability: 707.298 -0.085 410.397 -0.052 0.070 377.527 Approx polarizability:1513.025 -0.1521091.815 -0.054 0.1821004.292 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Nov 8 00:51:21 2008, MaxMem= 1009254400 cpu: 37.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 12 IXYZ=2 IStep= 2. Leave Link 106 at Sat Nov 8 00:51:22 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2744430510 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Nov 8 00:51:22 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sat Nov 8 00:51:29 2008, MaxMem= 1009254400 cpu: 290.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Nov 8 00:51:29 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Nov 8 00:51:30 2008, MaxMem= 1009254400 cpu: 15.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564603497 DIIS: error= 3.60D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564603497 IErMin= 1 ErrMin= 3.60D-05 ErrMax= 3.60D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=2.43D-04 OVMax= 1.45D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.73D-06 CP: 1.00D+00 E= -1706.29564646737 Delta-E= -0.000000432395 Rises=F Damp=F DIIS: error= 3.71D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564646737 IErMin= 2 ErrMin= 3.71D-06 ErrMax= 3.71D-06 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-01 0.108D+01 Coeff: -0.814D-01 0.108D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.18D-07 MaxDP=2.48D-05 DE=-4.32D-07 OVMax= 2.78D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.28D-07 CP: 1.00D+00 1.06D+00 E= -1706.29564647135 Delta-E= -0.000000003978 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564647135 IErMin= 3 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 3.25D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-01 0.392D+00 0.640D+00 Coeff: -0.321D-01 0.392D+00 0.640D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.91D-07 MaxDP=6.67D-06 DE=-3.98D-09 OVMax= 2.76D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 1.00D+00 1.06D+00 6.46D-01 E= -1706.29564647053 Delta-E= 0.000000000814 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.29564647135 IErMin= 3 ErrMin= 1.78D-06 ErrMax= 2.30D-06 EMaxC= 1.00D-01 BMatC= 4.72D-10 BMatP= 3.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.121D+00 0.517D+00 0.373D+00 Coeff: -0.111D-01 0.121D+00 0.517D+00 0.373D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=4.38D-06 DE= 8.14D-10 OVMax= 1.62D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.00D-08 CP: 1.00D+00 1.06D+00 7.69D-01 4.43D-01 E= -1706.29564647177 Delta-E= -0.000000001233 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564647177 IErMin= 5 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 7.65D-12 BMatP= 3.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-02 0.120D-01 0.185D+00 0.166D+00 0.639D+00 Coeff: -0.153D-02 0.120D-01 0.185D+00 0.166D+00 0.639D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.31D-08 MaxDP=1.13D-06 DE=-1.23D-09 OVMax= 3.17D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 1.00D+00 1.06D+00 8.00D-01 4.42D-01 7.21D-01 E= -1706.29564647160 Delta-E= 0.000000000166 Rises=F Damp=F DIIS: error= 6.07D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564647177 IErMin= 6 ErrMin= 6.07D-08 ErrMax= 6.07D-08 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 7.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-03-0.783D-02 0.444D-01 0.599D-01 0.343D+00 0.560D+00 Coeff: 0.441D-03-0.783D-02 0.444D-01 0.599D-01 0.343D+00 0.560D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=4.10D-07 DE= 1.66D-10 OVMax= 5.24D-07 Cycle 7 Pass 1 IDiag 1: RMSU= 6.80D-09 CP: 1.00D+00 1.06D+00 8.00D-01 4.58D-01 7.66D-01 CP: 6.91D-01 E= -1706.29564647280 Delta-E= -0.000000001203 Rises=F Damp=F DIIS: error= 2.18D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564647280 IErMin= 7 ErrMin= 2.18D-08 ErrMax= 2.18D-08 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 1.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.475D-03-0.654D-02 0.412D-02 0.178D-01 0.133D+00 0.311D+00 Coeff-Com: 0.540D+00 Coeff: 0.475D-03-0.654D-02 0.412D-02 0.178D-01 0.133D+00 0.311D+00 Coeff: 0.540D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.28D-09 MaxDP=1.67D-07 DE=-1.20D-09 OVMax= 3.33D-07 SCF Done: E(RB+HF-LYP) = -1706.29564647 A.U. after 7 cycles Convg = 0.4282D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514635290D+02 PE=-1.023204243039D+04 EE= 4.477920877338D+03 Leave Link 502 at Sat Nov 8 00:51:51 2008, MaxMem= 1009254400 cpu: 936.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031911D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882853D-01 Leave Link 801 at Sat Nov 8 00:51:51 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.87D+02 Max=2.95D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.32D+03 Max=9.61D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.50D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.26D+05 Max=1.31D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.86D+05 Max=3.67D+07 LinEq1: Iter= 10 NonCon= 21 RMS=9.52D+05 Max=1.05D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.91D+06 Max=5.13D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.13D+07 Max=1.07D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.35D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.82D+07 Max=1.08D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.25D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.01D+08 Max=4.24D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.02D+08 Max=8.39D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.13D+09 Max=6.84D+10 LinEq1: Iter= 20 NonCon= 21 RMS=2.56D+09 Max=3.74D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.12D+09 Max=6.27D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.10D+09 Max=3.76D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.61D+09 Max=6.44D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.12D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.10D+09 Max=2.55D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 20 RMS=2.03D+09 Max=1.23D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.09D+09 Max=2.86D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.09D+09 Max=2.04D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.36D+09 Max=1.74D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.49D+09 Max=9.48D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.14D+09 Max=7.60D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=9.80D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.73D+08 Max=7.48D+10 LinEq1: Iter= 36 NonCon= 18 RMS=8.98D+08 Max=9.16D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.72D+08 Max=5.68D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.97D+08 Max=1.88D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.09D+08 Max=2.10D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.18D+08 Max=2.04D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.95D+08 Max=1.98D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.47D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.70D+07 Max=6.24D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.92D+07 Max=6.63D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.96D+07 Max=3.83D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.76D+07 Max=2.71D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.05D+07 Max=2.04D+09 LinEq1: Iter= 48 NonCon= 17 RMS=1.38D+07 Max=1.22D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.22D+07 Max=1.18D+09 LinEq1: Iter= 50 NonCon= 15 RMS=6.74D+06 Max=4.63D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.73D+06 Max=3.82D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.29D+06 Max=2.68D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.95D+06 Max=3.66D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.26D+06 Max=1.23D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.79D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.50D+05 Max=3.81D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.87D+05 Max=2.14D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.19D+05 Max=1.35D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.43D+05 Max=8.67D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.27D+05 Max=8.13D+06 LinEq1: Iter= 61 NonCon= 9 RMS=7.24D+04 Max=2.89D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.88D+04 Max=3.44D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.73D+04 Max=2.06D+06 LinEq1: Iter= 64 NonCon= 9 RMS=3.05D+04 Max=2.29D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.73D+04 Max=2.10D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.05D+04 Max=6.75D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.10D+03 Max=3.62D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.00D+03 Max=2.96D+05 LinEq1: Iter= 69 NonCon= 9 RMS=2.99D+03 Max=2.54D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.16D+03 Max=1.08D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.34D+02 Max=5.41D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.68D+02 Max=5.26D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.49D+02 Max=2.20D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.80D+01 Max=5.06D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.64D+01 Max=1.88D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.54D+00 Max=7.21D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.41D+00 Max=2.23D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.53D+00 Max=1.17D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.79D-01 Max=4.03D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.93D-01 Max=2.05D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.58D-01 Max=8.72D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.54D-02 Max=2.86D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.63D-02 Max=1.38D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.47D-03 Max=9.12D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.16D-03 Max=2.83D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.21D-04 Max=5.63D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.78D-04 Max=3.09D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.27D-05 Max=5.58D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.62D-05 Max=1.54D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.05D-05 Max=6.59D-04 LinEq1: Iter= 91 NonCon= 6 RMS=3.99D-06 Max=2.92D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.42D-06 Max=7.76D-05 LinEq1: Iter= 93 NonCon= 6 RMS=7.94D-07 Max=4.26D-05 LinEq1: Iter= 94 NonCon= 6 RMS=3.01D-07 Max=1.31D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.06D-07 Max=4.76D-06 LinEq1: Iter= 96 NonCon= 6 RMS=6.08D-08 Max=3.15D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.68D-08 Max=1.01D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.56D-09 Max=5.98D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.47D-09 Max=2.44D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.07D-09 Max=5.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707312D+03 2 -0.782305D-01 0.410401D+03 3 -0.470188D-01 0.718757D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.117189D+00 0.452902D+03 3 -0.601914D-01 0.681953D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.157154D+00 0.483354D+03 3 -0.880170D-01 0.645260D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510568D+00 0.541494D+03 3 -0.328248D+00 0.527862D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268004D+05 2 0.109631D+02 0.860938D+03 3 0.620337D+01 0.723617D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.58 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196195D+03 2 0.259917D+01 0.252300D+04 3 0.113203D+01 0.351844D+00 0.191397D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644936D+03 2 0.263010D+01 -0.138732D+04 3 0.146525D+00 -0.896309D+00 -0.512966D+03 Isotropic polarizability for W= 0.154452 -848.41 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707312D+03-0.782305D-01-0.470188D-01 2-0.782305D-01 0.410401D+03 0.718757D-01 3-0.470188D-01 0.718757D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.117189D+00-0.601914D-01 2-0.117189D+00 0.452902D+03 0.681953D-01 3-0.601914D-01 0.681953D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.157154D+00-0.880170D-01 2-0.157154D+00 0.483354D+03 0.645260D-01 3-0.880170D-01 0.645260D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510568D+00-0.328248D+00 2-0.510568D+00 0.541494D+03 0.527862D-01 3-0.328248D+00 0.527862D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268004D+05 0.109631D+02 0.620337D+01 2 0.109631D+02 0.860938D+03 0.723617D-01 3 0.620337D+01 0.723617D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196195D+03 0.259917D+01 0.113203D+01 2 0.259917D+01 0.252300D+04 0.351844D+00 3 0.113203D+01 0.351844D+00 0.191397D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644936D+03 0.263010D+01 0.146525D+00 2 0.263010D+01-0.138732D+04-0.896309D+00 3 0.146525D+00-0.896309D+00-0.512966D+03 Leave Link 1002 at Sat Nov 8 02:02:18 2008, MaxMem= 1009254400 cpu: 211815.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38979 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55198 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67470 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76641 Alpha virt. eigenvalues -- 0.76655 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06546 1.08507 1.08748 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83370 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658799 -0.008757 -0.001491 -0.001594 0.002794 0.089884 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075607 -0.005516 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051501 0.057889 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051902 0.012732 5 Ag 0.002794 0.075607 0.051501 0.051902 18.628244 0.061006 6 Ag 0.089884 -0.005516 0.057889 0.012732 0.061006 18.632526 7 Ag 0.090141 -0.005413 0.012759 0.057708 0.060760 0.047966 8 Ag 0.089853 -0.005442 0.012757 0.057965 0.013084 0.017431 9 Ag 0.089867 -0.005646 0.057849 0.012715 0.013068 0.056944 10 Ag 0.002829 0.075966 0.051308 0.051601 0.018042 0.013091 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004403 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002535 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000628 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001939 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000672 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003258 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090141 0.089853 0.089867 0.002829 0.055469 -0.002352 2 Ag -0.005413 -0.005442 -0.005646 0.075966 0.000022 0.000002 3 Ag 0.012759 0.012757 0.057849 0.051308 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051601 0.000376 -0.000124 5 Ag 0.060760 0.013084 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047966 0.017431 0.056944 0.013091 -0.004403 -0.002535 7 Ag 18.632002 0.056657 0.017354 0.013109 -0.004469 0.002287 8 Ag 0.056657 18.632304 0.048197 0.060840 -0.004324 0.002215 9 Ag 0.017354 0.048197 18.632792 0.060844 -0.004532 -0.002543 10 Ag 0.013109 0.060840 0.060844 18.627700 -0.000588 0.000047 11 N -0.004469 -0.004324 -0.004532 -0.000588 6.325458 0.462008 12 C 0.002287 0.002215 -0.002543 0.000047 0.462008 5.281204 13 C -0.002556 -0.002540 0.002285 0.000048 0.462042 -0.197096 14 C 0.000664 0.000681 -0.000637 -0.000021 -0.043333 0.452397 15 H -0.003248 -0.003280 0.001953 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000655 -0.000022 -0.043328 -0.028788 17 H 0.001950 0.001925 -0.003221 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000010 0.000000 -0.035030 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018059 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000628 0.001939 0.000672 -0.003258 0.000010 7 Ag -0.002556 0.000664 -0.003248 -0.000635 0.001950 0.000011 8 Ag -0.002540 0.000681 -0.003280 -0.000621 0.001925 0.000009 9 Ag 0.002285 -0.000637 0.001953 0.000655 -0.003221 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035030 12 C -0.197096 0.452397 0.328396 -0.028788 0.006386 -0.076327 13 C 5.281285 -0.028779 0.006385 0.452428 0.328401 -0.076346 14 C -0.028779 5.089207 -0.050686 -0.057355 -0.000958 0.527750 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452428 -0.057355 -0.000958 5.089148 -0.050678 0.527753 17 H 0.328401 -0.000958 -0.000069 -0.050678 0.482340 0.004416 18 C -0.076346 0.527750 0.004414 0.527753 0.004416 5.005403 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018059 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473478 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084407 2 Ag -0.249671 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024427 6 Ag 0.022172 7 Ag 0.023107 8 Ag 0.022445 9 Ag 0.022199 10 Ag 0.025105 11 N -0.118687 12 C -0.212090 13 C -0.212239 14 C -0.178828 15 H 0.245400 16 C -0.178799 17 H 0.245357 18 C -0.166427 19 H 0.238580 20 H 0.238573 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084407 2 Ag -0.249671 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024427 6 Ag 0.022172 7 Ag 0.023107 8 Ag 0.022445 9 Ag 0.022199 10 Ag 0.025105 11 N -0.118687 12 C 0.033310 13 C 0.033119 14 C 0.059752 15 H 0.000000 16 C 0.059775 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0011 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8997 YY= -226.3549 ZZ= -236.6859 XY= 0.0516 XZ= 0.0384 YZ= 0.0221 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3747 ZZ= -21.7057 XY= 0.0516 XZ= 0.0384 YZ= 0.0221 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9183 YYY= 0.0406 ZZZ= 0.0414 XYY= 64.5356 XXY= 0.0004 XXZ= -0.0159 XZZ= 135.7822 YZZ= 0.0324 YYZ= 0.0018 XYZ= -0.1791 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1972 YYYY= -2406.1741 ZZZZ= -2207.0630 XXXY= 0.9703 XXXZ= 0.9514 YYYX= -0.1765 YYYZ= -0.0633 ZZZX= -0.2204 ZZZY= -0.2359 XXYY= -2540.3510 XXZZ= -3001.1796 YYZZ= -782.6897 XXYZ= 1.2283 YYXZ= 0.0175 ZZXY= -0.1616 N-N= 3.261274443051D+03 E-N=-1.023204242666D+04 KE= 7.865514635290D+02 Exact polarizability: 707.312 -0.078 410.401 -0.047 0.072 377.532 Approx polarizability:1513.025 -0.1221091.856 -0.041 0.1941004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Nov 8 02:02:20 2008, MaxMem= 1009254400 cpu: 41.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 12 IXYZ=3 IStep= 1. Leave Link 106 at Sat Nov 8 02:02:20 2008, MaxMem= 1009254400 cpu: 4.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745375860 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Nov 8 02:02:21 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sat Nov 8 02:02:28 2008, MaxMem= 1009254400 cpu: 308.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Nov 8 02:02:29 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Nov 8 02:02:29 2008, MaxMem= 1009254400 cpu: 16.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564604486 DIIS: error= 3.60D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564604486 IErMin= 1 ErrMin= 3.60D-05 ErrMax= 3.60D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=2.43D-04 OVMax= 1.45D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.73D-06 CP: 1.00D+00 E= -1706.29564647726 Delta-E= -0.000000432403 Rises=F Damp=F DIIS: error= 3.71D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564647726 IErMin= 2 ErrMin= 3.71D-06 ErrMax= 3.71D-06 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-01 0.108D+01 Coeff: -0.814D-01 0.108D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.19D-07 MaxDP=2.48D-05 DE=-4.32D-07 OVMax= 2.79D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.29D-07 CP: 1.00D+00 1.06D+00 E= -1706.29564648120 Delta-E= -0.000000003934 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564648120 IErMin= 3 ErrMin= 1.81D-06 ErrMax= 1.81D-06 EMaxC= 1.00D-01 BMatC= 3.29D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-01 0.394D+00 0.639D+00 Coeff: -0.323D-01 0.394D+00 0.639D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=6.69D-06 DE=-3.93D-09 OVMax= 2.79D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.49D-07 CP: 1.00D+00 1.06D+00 6.43D-01 E= -1706.29564648092 Delta-E= 0.000000000275 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.29564648120 IErMin= 3 ErrMin= 1.81D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 4.76D-10 BMatP= 3.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.121D+00 0.516D+00 0.373D+00 Coeff: -0.111D-01 0.121D+00 0.516D+00 0.373D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=4.23D-06 DE= 2.75D-10 OVMax= 1.63D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.00D-08 CP: 1.00D+00 1.06D+00 7.67D-01 4.44D-01 E= -1706.29564648194 Delta-E= -0.000000001018 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564648194 IErMin= 5 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 7.57D-12 BMatP= 3.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-02 0.119D-01 0.184D+00 0.165D+00 0.640D+00 Coeff: -0.153D-02 0.119D-01 0.184D+00 0.165D+00 0.640D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=1.08D-06 DE=-1.02D-09 OVMax= 3.17D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.30D-08 CP: 1.00D+00 1.06D+00 7.98D-01 4.42D-01 7.24D-01 E= -1706.29564648198 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 6.16D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564648198 IErMin= 6 ErrMin= 6.16D-08 ErrMax= 6.16D-08 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 7.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-03-0.790D-02 0.436D-01 0.592D-01 0.342D+00 0.563D+00 Coeff: 0.448D-03-0.790D-02 0.436D-01 0.592D-01 0.342D+00 0.563D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=3.69D-07 DE=-3.55D-11 OVMax= 4.41D-07 Cycle 7 Pass 1 IDiag 1: RMSU= 6.21D-09 CP: 1.00D+00 1.06D+00 7.98D-01 4.59D-01 7.67D-01 CP: 7.06D-01 E= -1706.29564648179 Delta-E= 0.000000000191 Rises=F Damp=F DIIS: error= 2.24D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29564648198 IErMin= 7 ErrMin= 2.24D-08 ErrMax= 2.24D-08 EMaxC= 1.00D-01 BMatC= 1.65D-13 BMatP= 1.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.470D-03-0.643D-02 0.311D-02 0.165D-01 0.127D+00 0.303D+00 Coeff-Com: 0.557D+00 Coeff: 0.470D-03-0.643D-02 0.311D-02 0.165D-01 0.127D+00 0.303D+00 Coeff: 0.557D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.01D-09 MaxDP=8.31D-08 DE= 1.91D-10 OVMax= 2.41D-07 SCF Done: E(RB+HF-LYP) = -1706.29564648 A.U. after 7 cycles Convg = 0.3010D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514701021D+02 PE=-1.023204261762D+04 EE= 4.477920963449D+03 Leave Link 502 at Sat Nov 8 02:02:49 2008, MaxMem= 1009254400 cpu: 915.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031882D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882878D-01 Leave Link 801 at Sat Nov 8 02:02:49 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.86D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.22D+03 Max=9.64D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.24D+05 Max=1.18D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.42D+05 Max=2.79D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.11D+05 Max=9.62D+07 LinEq1: Iter= 11 NonCon= 21 RMS=3.63D+06 Max=4.19D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.10D+07 Max=9.91D+08 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.86D+07 Max=1.08D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.26D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.27D+08 Max=3.95D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.13D+08 Max=8.34D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.28D+09 Max=1.45D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.19D+09 Max=5.58D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.89D+09 Max=7.53D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.11D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.59D+09 Max=6.42D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.11D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.11D+09 Max=2.56D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.04D+09 Max=1.26D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.08D+09 Max=2.88D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.10D+09 Max=2.07D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.37D+09 Max=1.70D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.45D+09 Max=9.05D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.68D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.15D+09 Max=8.83D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.27D+08 Max=7.64D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.79D+08 Max=9.67D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.86D+08 Max=5.86D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.90D+08 Max=1.81D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.32D+08 Max=2.26D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.63D+08 Max=2.91D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.00D+08 Max=1.89D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.58D+08 Max=1.28D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.74D+07 Max=5.94D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.82D+07 Max=6.69D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.98D+07 Max=3.90D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.75D+07 Max=2.68D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.01D+07 Max=1.96D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.48D+07 Max=1.27D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.20D+07 Max=1.30D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.48D+06 Max=5.51D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.96D+06 Max=4.36D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.91D+06 Max=3.16D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.96D+06 Max=3.97D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.20D+06 Max=1.13D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.71D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.53D+05 Max=5.30D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.94D+05 Max=2.02D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.30D+05 Max=1.86D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.37D+05 Max=9.02D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.17D+05 Max=6.84D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.66D+04 Max=3.27D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.62D+04 Max=3.23D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.60D+04 Max=1.07D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.35D+04 Max=2.20D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.41D+04 Max=1.48D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.05D+04 Max=8.90D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.98D+03 Max=4.22D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.19D+03 Max=3.10D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.21D+03 Max=2.47D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.28D+03 Max=1.16D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.42D+02 Max=5.79D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.65D+02 Max=5.32D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.21D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.55D+01 Max=5.44D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.49D+01 Max=1.97D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.55D+00 Max=8.60D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.51D+00 Max=2.09D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.69D+00 Max=1.62D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.74D-01 Max=3.77D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.81D-01 Max=1.84D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.54D-01 Max=8.69D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.57D-02 Max=2.83D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.61D-02 Max=1.34D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.25D-03 Max=8.85D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.13D-03 Max=2.86D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.12D-04 Max=6.10D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.55D-04 Max=2.86D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.49D-05 Max=6.78D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.53D-05 Max=1.63D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.03D-05 Max=5.49D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.09D-06 Max=3.00D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.27D-06 Max=7.47D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.59D-07 Max=5.23D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.94D-07 Max=1.31D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.51D-08 Max=4.71D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.42D-08 Max=2.99D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.56D-08 Max=9.91D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.27D-09 Max=3.44D-07 LinEq1: Iter= 99 NonCon= 1 RMS=2.06D-09 Max=1.33D-07 LinEq1: Iter=100 NonCon= 0 RMS=8.08D-10 Max=5.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707311D+03 2 -0.782580D-01 0.410401D+03 3 -0.567034D-01 0.676573D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.117211D+00 0.452902D+03 3 -0.755050D-01 0.645482D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.157269D+00 0.483354D+03 3 -0.105174D+00 0.614184D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510898D+00 0.541494D+03 3 -0.357966D+00 0.508263D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268007D+05 2 0.109634D+02 0.860937D+03 3 0.646892D+01 0.869766D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.67 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.260056D+01 0.252299D+04 3 0.121742D+01 0.101488D+01 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.58 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644937D+03 2 0.263206D+01 -0.138734D+04 3 -0.138550D+00 -0.192720D+01 -0.512981D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707311D+03-0.782580D-01-0.567034D-01 2-0.782580D-01 0.410401D+03 0.676573D-01 3-0.567034D-01 0.676573D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.117211D+00-0.755050D-01 2-0.117211D+00 0.452902D+03 0.645482D-01 3-0.755050D-01 0.645482D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.157269D+00-0.105174D+00 2-0.157269D+00 0.483354D+03 0.614184D-01 3-0.105174D+00 0.614184D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510898D+00-0.357966D+00 2-0.510898D+00 0.541494D+03 0.508263D-01 3-0.357966D+00 0.508263D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268007D+05 0.109634D+02 0.646892D+01 2 0.109634D+02 0.860937D+03 0.869766D-01 3 0.646892D+01 0.869766D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.260056D+01 0.121742D+01 2 0.260056D+01 0.252299D+04 0.101488D+01 3 0.121742D+01 0.101488D+01 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644937D+03 0.263206D+01-0.138550D+00 2 0.263206D+01-0.138734D+04-0.192720D+01 3-0.138550D+00-0.192720D+01-0.512981D+03 Leave Link 1002 at Sat Nov 8 03:21:21 2008, MaxMem= 1009254400 cpu: 228401.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37029 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47382 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67414 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67889 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76638 Alpha virt. eigenvalues -- 0.76658 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002794 0.089881 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075599 -0.005522 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051500 0.057886 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051899 0.012731 5 Ag 0.002794 0.075599 0.051500 0.051899 18.628239 0.061008 6 Ag 0.089881 -0.005522 0.057886 0.012731 0.061008 18.632521 7 Ag 0.090150 -0.005419 0.012758 0.057708 0.060766 0.047975 8 Ag 0.089843 -0.005436 0.012758 0.057965 0.013088 0.017424 9 Ag 0.089870 -0.005640 0.057852 0.012715 0.013069 0.056945 10 Ag 0.002828 0.075974 0.051309 0.051603 0.018042 0.013089 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004421 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002532 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000632 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001942 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000669 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090150 0.089843 0.089870 0.002828 0.055469 -0.002352 2 Ag -0.005419 -0.005436 -0.005640 0.075974 0.000022 0.000002 3 Ag 0.012758 0.012758 0.057852 0.051309 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051603 0.000376 -0.000124 5 Ag 0.060766 0.013088 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047975 0.017424 0.056945 0.013089 -0.004421 -0.002532 7 Ag 18.632013 0.056657 0.017361 0.013106 -0.004470 0.002288 8 Ag 0.056657 18.632294 0.048188 0.060834 -0.004323 0.002214 9 Ag 0.017361 0.048188 18.632797 0.060842 -0.004513 -0.002547 10 Ag 0.013106 0.060834 0.060842 18.627705 -0.000587 0.000047 11 N -0.004470 -0.004323 -0.004513 -0.000587 6.325452 0.462009 12 C 0.002288 0.002214 -0.002547 0.000047 0.462009 5.281208 13 C -0.002558 -0.002539 0.002285 0.000048 0.462042 -0.197098 14 C 0.000664 0.000681 -0.000633 -0.000021 -0.043333 0.452395 15 H -0.003244 -0.003284 0.001949 0.000047 -0.026621 0.328396 16 C -0.000635 -0.000621 0.000659 -0.000022 -0.043328 -0.028788 17 H 0.001951 0.001924 -0.003222 0.000051 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076328 19 H -0.000293 -0.000290 0.000152 0.000001 0.003477 -0.018059 20 H 0.000152 0.000149 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000632 0.001942 0.000669 -0.003257 0.000009 7 Ag -0.002558 0.000664 -0.003244 -0.000635 0.001951 0.000011 8 Ag -0.002539 0.000681 -0.003284 -0.000621 0.001924 0.000009 9 Ag 0.002285 -0.000633 0.001949 0.000659 -0.003222 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000051 0.000000 11 N 0.462042 -0.043333 -0.026621 -0.043328 -0.026614 -0.035029 12 C -0.197098 0.452395 0.328396 -0.028788 0.006386 -0.076328 13 C 5.281288 -0.028780 0.006385 0.452429 0.328400 -0.076346 14 C -0.028780 5.089210 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482290 -0.000958 -0.000069 0.004415 16 C 0.452429 -0.057355 -0.000958 5.089148 -0.050679 0.527752 17 H 0.328400 -0.000958 -0.000069 -0.050679 0.482340 0.004416 18 C -0.076346 0.527751 0.004415 0.527752 0.004416 5.005403 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000290 0.000149 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018059 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024431 6 Ag 0.022206 7 Ag 0.023074 8 Ag 0.022479 9 Ag 0.022165 10 Ag 0.025102 11 N -0.118683 12 C -0.212091 13 C -0.212240 14 C -0.178829 15 H 0.245398 16 C -0.178799 17 H 0.245357 18 C -0.166428 19 H 0.238580 20 H 0.238573 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024431 6 Ag 0.022206 7 Ag 0.023074 8 Ag 0.022479 9 Ag 0.022165 10 Ag 0.025102 11 N -0.118683 12 C 0.033307 13 C 0.033118 14 C 0.059752 15 H 0.000000 16 C 0.059775 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0008 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8997 YY= -226.3549 ZZ= -236.6858 XY= 0.0517 XZ= 0.0366 YZ= 0.0246 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3748 ZZ= -21.7057 XY= 0.0517 XZ= 0.0366 YZ= 0.0246 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9178 YYY= 0.0405 ZZZ= 0.0753 XYY= 64.5359 XXY= 0.0003 XXZ= 0.0056 XZZ= 135.7821 YZZ= 0.0324 YYZ= 0.0173 XYZ= -0.1943 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1982 YYYY= -2406.1745 ZZZZ= -2207.0626 XXXY= 0.9700 XXXZ= 0.6936 YYYX= -0.1760 YYYZ= -0.0114 ZZZX= -0.4274 ZZZY= -0.1935 XXYY= -2540.3522 XXZZ= -3001.1789 YYZZ= -782.6896 XXYZ= 1.3358 YYXZ= -0.0758 ZZXY= -0.1616 N-N= 3.261274537586D+03 E-N=-1.023204261686D+04 KE= 7.865514701021D+02 Exact polarizability: 707.311 -0.078 410.401 -0.057 0.068 377.532 Approx polarizability:1513.025 -0.1231091.856 -0.068 0.1691004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Nov 8 03:21:24 2008, MaxMem= 1009254400 cpu: 36.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 12 IXYZ=3 IStep= 2. Leave Link 106 at Sat Nov 8 03:21:24 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2829736126 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Nov 8 03:21:24 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sat Nov 8 03:21:32 2008, MaxMem= 1009254400 cpu: 328.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Nov 8 03:21:33 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Nov 8 03:21:33 2008, MaxMem= 1009254400 cpu: 7.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564473029 DIIS: error= 4.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564473029 IErMin= 1 ErrMin= 4.14D-05 ErrMax= 4.14D-05 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 3.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.39D-06 MaxDP=2.28D-04 OVMax= 3.39D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.39D-06 CP: 1.00D+00 E= -1706.29564530032 Delta-E= -0.000000570029 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564530032 IErMin= 2 ErrMin= 3.03D-05 ErrMax= 3.03D-05 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 3.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D+00 0.702D+00 Coeff: 0.298D+00 0.702D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=1.84D-04 DE=-5.70D-07 OVMax= 2.03D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.40D-06 CP: 1.00D+00 9.55D-01 E= -1706.29564527466 Delta-E= 0.000000025653 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564530032 IErMin= 2 ErrMin= 3.03D-05 ErrMax= 3.87D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.525D+00 0.492D+00 Coeff: -0.172D-01 0.525D+00 0.492D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=1.19D-04 DE= 2.57D-08 OVMax= 1.29D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.38D-07 CP: 1.00D+00 1.01D+00 3.69D-01 E= -1706.29564540802 Delta-E= -0.000000133357 Rises=F Damp=F DIIS: error= 9.14D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564540802 IErMin= 4 ErrMin= 9.14D-06 ErrMax= 9.14D-06 EMaxC= 1.00D-01 BMatC= 7.00D-09 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-01 0.305D+00 0.326D+00 0.389D+00 Coeff: -0.194D-01 0.305D+00 0.326D+00 0.389D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.67D-07 MaxDP=2.90D-05 DE=-1.33D-07 OVMax= 5.67D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.69D-07 CP: 1.00D+00 1.01D+00 4.62D-01 3.93D-01 E= -1706.29564541541 Delta-E= -0.000000007387 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564541541 IErMin= 5 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 4.81D-10 BMatP= 7.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.902D-02 0.102D+00 0.129D+00 0.228D+00 0.550D+00 Coeff: -0.902D-02 0.102D+00 0.129D+00 0.228D+00 0.550D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=1.31D-05 DE=-7.39D-09 OVMax= 2.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 1.01D+00 4.58D-01 5.78D-01 5.14D-01 E= -1706.29564541624 Delta-E= -0.000000000835 Rises=F Damp=F DIIS: error= 7.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564541624 IErMin= 6 ErrMin= 7.62D-07 ErrMax= 7.62D-07 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 4.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02-0.108D-02 0.171D-01 0.775D-01 0.410D+00 0.498D+00 Coeff: -0.191D-02-0.108D-02 0.171D-01 0.775D-01 0.410D+00 0.498D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=5.76D-06 DE=-8.35D-10 OVMax= 9.25D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.28D-08 CP: 1.00D+00 1.01D+00 4.71D-01 5.14D-01 7.18D-01 CP: 5.86D-01 E= -1706.29564541448 Delta-E= 0.000000001767 Rises=F Damp=F DIIS: error= 3.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29564541624 IErMin= 7 ErrMin= 3.51D-07 ErrMax= 3.51D-07 EMaxC= 1.00D-01 BMatC= 6.70D-12 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.906D-04-0.844D-02-0.268D-02 0.221D-01 0.147D+00 0.240D+00 Coeff-Com: 0.602D+00 Coeff: -0.906D-04-0.844D-02-0.268D-02 0.221D-01 0.147D+00 0.240D+00 Coeff: 0.602D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=1.22D-06 DE= 1.77D-09 OVMax= 2.61D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 1.01D+00 4.68D-01 5.31D-01 6.96D-01 CP: 6.66D-01 8.41D-01 E= -1706.29564541642 Delta-E= -0.000000001944 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29564541642 IErMin= 8 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 6.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-03-0.542D-02-0.543D-02-0.744D-03 0.158D-01 0.562D-01 Coeff-Com: 0.402D+00 0.537D+00 Coeff: 0.276D-03-0.542D-02-0.543D-02-0.744D-03 0.158D-01 0.562D-01 Coeff: 0.402D+00 0.537D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=3.44D-07 DE=-1.94D-09 OVMax= 9.85D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 6.82D-09 CP: 1.00D+00 1.01D+00 4.68D-01 5.32D-01 7.10D-01 CP: 6.53D-01 9.31D-01 7.20D-01 E= -1706.29564541655 Delta-E= -0.000000000130 Rises=F Damp=F DIIS: error= 2.89D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29564541655 IErMin= 9 ErrMin= 2.89D-08 ErrMax= 2.89D-08 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 2.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-03-0.181D-02-0.251D-02-0.337D-02-0.876D-02 0.577D-03 Coeff-Com: 0.147D+00 0.269D+00 0.600D+00 Coeff: 0.159D-03-0.181D-02-0.251D-02-0.337D-02-0.876D-02 0.577D-03 Coeff: 0.147D+00 0.269D+00 0.600D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.28D-09 MaxDP=1.33D-07 DE=-1.30D-10 OVMax= 6.10D-07 SCF Done: E(RB+HF-LYP) = -1706.29564542 A.U. after 9 cycles Convg = 0.4276D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865509003156D+02 PE=-1.023205868167D+04 EE= 4.477929162322D+03 Leave Link 502 at Sat Nov 8 03:21:57 2008, MaxMem= 1009254400 cpu: 1098.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12033400D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882147D-01 Leave Link 801 at Sat Nov 8 03:21:57 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.58D+00 Max=9.98D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.13D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.91D+02 Max=2.88D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.23D+03 Max=9.60D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.60D+04 Max=3.76D+06 LinEq1: Iter= 5 NonCon= 21 RMS=5.12D+04 Max=6.12D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.28D+05 Max=1.39D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.96D+05 Max=2.51D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.35D+05 Max=1.31D+07 LinEq1: Iter= 9 NonCon= 21 RMS=3.40D+05 Max=4.76D+07 LinEq1: Iter= 10 NonCon= 21 RMS=1.12D+06 Max=1.14D+08 LinEq1: Iter= 11 NonCon= 21 RMS=4.28D+06 Max=6.01D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.23D+07 Max=1.18D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.56D+07 Max=2.69D+09 LinEq1: Iter= 14 NonCon= 21 RMS=4.36D+07 Max=4.01D+09 LinEq1: Iter= 15 NonCon= 21 RMS=1.31D+08 Max=2.04D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.91D+08 Max=3.58D+10 LinEq1: Iter= 17 NonCon= 21 RMS=5.90D+08 Max=4.68D+10 LinEq1: Iter= 18 NonCon= 21 RMS=9.50D+08 Max=1.05D+11 LinEq1: Iter= 19 NonCon= 21 RMS=1.67D+09 Max=2.32D+11 LinEq1: Iter= 20 NonCon= 21 RMS=5.43D+09 Max=6.82D+11 LinEq1: Iter= 21 NonCon= 21 RMS=8.86D+09 Max=8.52D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.60D+09 Max=4.14D+11 LinEq1: Iter= 23 NonCon= 21 RMS=7.33D+09 Max=7.29D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.23D+10 Max=1.39D+12 LinEq1: Iter= 25 NonCon= 21 RMS=8.68D+09 Max=1.01D+12 LinEq1: Iter= 26 NonCon= 21 RMS=3.50D+09 Max=2.88D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.45D+09 Max=1.57D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.23D+09 Max=1.60D+11 LinEq1: Iter= 29 NonCon= 20 RMS=2.60D+09 Max=3.69D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.52D+09 Max=2.44D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.67D+09 Max=1.90D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.65D+09 Max=9.04D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.26D+09 Max=8.23D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.27D+09 Max=9.94D+10 LinEq1: Iter= 35 NonCon= 18 RMS=8.30D+08 Max=9.06D+10 LinEq1: Iter= 36 NonCon= 18 RMS=1.05D+09 Max=1.08D+11 LinEq1: Iter= 37 NonCon= 18 RMS=8.67D+08 Max=6.55D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.23D+08 Max=2.13D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.43D+08 Max=2.46D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.70D+08 Max=3.09D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.16D+08 Max=2.13D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.68D+08 Max=1.42D+10 LinEq1: Iter= 43 NonCon= 18 RMS=1.05D+08 Max=6.55D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.39D+07 Max=7.33D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.36D+07 Max=3.96D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.90D+07 Max=2.86D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.14D+07 Max=2.09D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.56D+07 Max=1.35D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.26D+07 Max=1.38D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.72D+06 Max=5.60D+08 LinEq1: Iter= 51 NonCon= 15 RMS=7.48D+06 Max=4.54D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.18D+06 Max=3.14D+08 LinEq1: Iter= 53 NonCon= 14 RMS=3.07D+06 Max=4.13D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.40D+06 Max=1.29D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.50D+06 Max=8.77D+07 LinEq1: Iter= 56 NonCon= 12 RMS=1.06D+06 Max=5.14D+07 LinEq1: Iter= 57 NonCon= 12 RMS=5.69D+05 Max=2.43D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.68D+05 Max=1.56D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.62D+05 Max=1.03D+07 LinEq1: Iter= 60 NonCon= 9 RMS=1.39D+05 Max=8.64D+06 LinEq1: Iter= 61 NonCon= 9 RMS=7.47D+04 Max=3.30D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.43D+04 Max=2.70D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.52D+04 Max=1.94D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.95D+04 Max=1.50D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.63D+04 Max=1.97D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.05D+04 Max=8.10D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.80D+03 Max=5.47D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.66D+03 Max=3.38D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.44D+03 Max=2.86D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.42D+03 Max=1.23D+05 LinEq1: Iter= 71 NonCon= 9 RMS=1.03D+03 Max=6.14D+04 LinEq1: Iter= 72 NonCon= 9 RMS=5.17D+02 Max=5.84D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.74D+02 Max=2.41D+04 LinEq1: Iter= 74 NonCon= 9 RMS=9.56D+01 Max=5.64D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.83D+01 Max=2.00D+03 LinEq1: Iter= 76 NonCon= 9 RMS=1.02D+01 Max=8.15D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.83D+00 Max=1.99D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.75D+00 Max=1.14D+02 LinEq1: Iter= 79 NonCon= 9 RMS=8.74D-01 Max=6.76D+01 LinEq1: Iter= 80 NonCon= 9 RMS=3.44D-01 Max=2.67D+01 LinEq1: Iter= 81 NonCon= 9 RMS=2.07D-01 Max=1.66D+01 LinEq1: Iter= 82 NonCon= 9 RMS=7.51D-02 Max=6.39D+00 LinEq1: Iter= 83 NonCon= 9 RMS=2.56D-02 Max=1.38D+00 LinEq1: Iter= 84 NonCon= 9 RMS=1.36D-02 Max=1.16D+00 LinEq1: Iter= 85 NonCon= 6 RMS=4.08D-03 Max=1.81D-01 LinEq1: Iter= 86 NonCon= 6 RMS=9.57D-04 Max=6.61D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.92D-04 Max=3.40D-02 LinEq1: Iter= 88 NonCon= 6 RMS=1.04D-04 Max=6.30D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.87D-05 Max=1.79D-03 LinEq1: Iter= 90 NonCon= 6 RMS=9.77D-06 Max=6.57D-04 LinEq1: Iter= 91 NonCon= 6 RMS=3.99D-06 Max=2.88D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.35D-06 Max=8.16D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.91D-07 Max=4.32D-05 LinEq1: Iter= 94 NonCon= 6 RMS=3.05D-07 Max=1.42D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.04D-07 Max=4.83D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.91D-08 Max=3.09D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.63D-08 Max=1.02D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.37D-09 Max=4.21D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.44D-09 Max=2.23D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.09D-09 Max=5.91D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707289D+03 2 -0.767414D-01 0.410407D+03 3 -0.518521D-01 0.697801D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853818D+03 2 -0.115928D+00 0.452907D+03 3 -0.678330D-01 0.663845D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979599D+03 2 -0.156410D+00 0.483359D+03 3 -0.966124D-01 0.629821D-01 0.449305D+03 Isotropic polarizability for W= 0.072323 637.42 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152134D+04 2 -0.510613D+00 0.541499D+03 3 -0.343051D+00 0.518137D-01 0.506884D+03 Isotropic polarizability for W= 0.088645 856.57 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268353D+05 2 0.110150D+02 0.860957D+03 3 0.634530D+01 0.797754D-01 0.818732D+03 Isotropic polarizability for W= 0.123144 -8385.22 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196129D+03 2 0.250796D+01 0.252307D+04 3 0.117565D+01 0.684676D+00 0.191353D+04 Isotropic polarizability for W= 0.140195 1413.49 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644843D+03 2 0.261177D+01 -0.138230D+04 3 0.254657D-02 -0.140609D+01 -0.511020D+03 Isotropic polarizability for W= 0.154452 -846.05 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707289D+03-0.767414D-01-0.518521D-01 2-0.767414D-01 0.410407D+03 0.697801D-01 3-0.518521D-01 0.697801D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853818D+03-0.115928D+00-0.678330D-01 2-0.115928D+00 0.452907D+03 0.663845D-01 3-0.678330D-01 0.663845D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979599D+03-0.156410D+00-0.966124D-01 2-0.156410D+00 0.483359D+03 0.629821D-01 3-0.966124D-01 0.629821D-01 0.449305D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152134D+04-0.510613D+00-0.343051D+00 2-0.510613D+00 0.541499D+03 0.518137D-01 3-0.343051D+00 0.518137D-01 0.506884D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268353D+05 0.110150D+02 0.634530D+01 2 0.110150D+02 0.860957D+03 0.797754D-01 3 0.634530D+01 0.797754D-01 0.818732D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196129D+03 0.250796D+01 0.117565D+01 2 0.250796D+01 0.252307D+04 0.684676D+00 3 0.117565D+01 0.684676D+00 0.191353D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644843D+03 0.261177D+01 0.254657D-02 2 0.261177D+01-0.138230D+04-0.140609D+01 3 0.254657D-02-0.140609D+01-0.511020D+03 Leave Link 1002 at Sat Nov 8 04:51:05 2008, MaxMem= 1009254400 cpu: 257290.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37981 -10.26561 -10.26556 -10.24988 -10.24095 Alpha occ. eigenvalues -- -10.24090 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57531 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21256 -0.98564 -0.84015 -0.80075 -0.66794 Alpha occ. eigenvalues -- -0.66345 -0.56439 -0.51697 -0.50582 -0.46907 Alpha occ. eigenvalues -- -0.44385 -0.43231 -0.40208 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35392 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33766 -0.33416 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33243 -0.32917 -0.32825 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32382 -0.32132 -0.31728 -0.31675 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30038 -0.29908 -0.29901 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27570 -0.21900 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06697 Alpha virt. eigenvalues -- -0.05175 -0.04811 -0.02844 -0.00891 -0.00618 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00687 0.01462 0.01524 Alpha virt. eigenvalues -- 0.01758 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08169 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09586 0.09779 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12164 0.12187 0.12299 Alpha virt. eigenvalues -- 0.13652 0.13680 0.15777 0.16214 0.16768 Alpha virt. eigenvalues -- 0.19890 0.21075 0.21249 0.21329 0.21555 Alpha virt. eigenvalues -- 0.21671 0.21769 0.23983 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26116 0.27196 0.27484 0.28514 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30101 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32062 0.32976 0.34498 0.34794 0.35359 Alpha virt. eigenvalues -- 0.36589 0.37033 0.37686 0.38978 0.40920 Alpha virt. eigenvalues -- 0.42107 0.43029 0.44304 0.45499 0.47388 Alpha virt. eigenvalues -- 0.53073 0.54770 0.55194 0.56757 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57399 0.57990 0.58717 0.58766 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62713 0.63450 0.66777 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67470 0.67744 Alpha virt. eigenvalues -- 0.67889 0.68714 0.71430 0.72307 0.72705 Alpha virt. eigenvalues -- 0.73495 0.74237 0.74252 0.74976 0.76641 Alpha virt. eigenvalues -- 0.76655 0.76731 0.79799 0.82919 0.86139 Alpha virt. eigenvalues -- 0.88181 0.89606 0.89609 0.90361 0.92014 Alpha virt. eigenvalues -- 0.92933 0.94184 0.94374 0.94882 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03045 1.04123 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06547 1.08507 1.08745 1.08949 Alpha virt. eigenvalues -- 1.09592 1.12225 1.12374 1.12990 1.13208 Alpha virt. eigenvalues -- 1.13331 1.14218 1.19710 1.20959 1.21201 Alpha virt. eigenvalues -- 1.38344 1.45142 1.51881 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67160 1.82796 1.83369 2.60525 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42030 3.92847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658823 -0.008756 -0.001486 -0.001598 0.002793 0.089892 2 Ag -0.008756 18.957048 0.086081 0.085717 0.075604 -0.005526 3 Ag -0.001486 0.086081 18.628688 0.016833 0.051500 0.057886 4 Ag -0.001598 0.085717 0.016833 18.629522 0.051901 0.012732 5 Ag 0.002793 0.075604 0.051500 0.051901 18.628241 0.061009 6 Ag 0.089892 -0.005526 0.057886 0.012732 0.061009 18.632540 7 Ag 0.090128 -0.005410 0.012759 0.057707 0.060762 0.047973 8 Ag 0.089831 -0.005433 0.012758 0.057965 0.013085 0.017428 9 Ag 0.089878 -0.005650 0.057849 0.012715 0.013069 0.056954 10 Ag 0.002828 0.075971 0.051309 0.051603 0.018042 0.013091 11 N 0.055443 0.000022 0.000366 0.000376 -0.000586 -0.004417 12 C -0.002317 0.000002 -0.000060 -0.000124 0.000049 -0.002535 13 C -0.002370 0.000002 -0.000125 -0.000060 0.000047 0.002236 14 C -0.002408 0.000000 0.000000 0.000062 -0.000022 -0.000631 15 H 0.012403 -0.000001 -0.000022 -0.000298 0.000051 0.001942 16 C -0.002401 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012315 -0.000001 -0.000295 -0.000022 0.000048 -0.003255 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002381 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000368 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090128 0.089831 0.089878 0.002828 0.055443 -0.002317 2 Ag -0.005410 -0.005433 -0.005650 0.075971 0.000022 0.000002 3 Ag 0.012759 0.012758 0.057849 0.051309 0.000366 -0.000060 4 Ag 0.057707 0.057965 0.012715 0.051603 0.000376 -0.000124 5 Ag 0.060762 0.013085 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047973 0.017428 0.056954 0.013091 -0.004417 -0.002535 7 Ag 18.631997 0.056647 0.017359 0.013107 -0.004467 0.002287 8 Ag 0.056647 18.632289 0.048195 0.060836 -0.004321 0.002214 9 Ag 0.017359 0.048195 18.632811 0.060845 -0.004527 -0.002546 10 Ag 0.013107 0.060836 0.060845 18.627703 -0.000587 0.000047 11 N -0.004467 -0.004321 -0.004527 -0.000587 6.324990 0.462112 12 C 0.002287 0.002214 -0.002546 0.000047 0.462112 5.281059 13 C -0.002558 -0.002541 0.002291 0.000049 0.462059 -0.197192 14 C 0.000665 0.000682 -0.000636 -0.000021 -0.043382 0.452573 15 H -0.003247 -0.003283 0.001952 0.000047 -0.026598 0.328365 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043440 -0.028822 17 H 0.001947 0.001921 -0.003219 0.000051 -0.026468 0.006371 18 C 0.000011 0.000009 0.000011 0.000000 -0.034936 -0.076334 19 H -0.000293 -0.000291 0.000152 0.000001 0.003479 -0.018057 20 H 0.000152 0.000150 -0.000291 0.000001 0.003478 0.000808 21 H -0.000014 -0.000013 -0.000014 0.000000 -0.000184 0.004176 13 14 15 16 17 18 1 Ag -0.002370 -0.002408 0.012403 -0.002401 0.012315 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000125 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002236 -0.000631 0.001942 0.000670 -0.003255 0.000010 7 Ag -0.002558 0.000665 -0.003247 -0.000635 0.001947 0.000011 8 Ag -0.002541 0.000682 -0.003283 -0.000621 0.001921 0.000009 9 Ag 0.002291 -0.000636 0.001952 0.000657 -0.003219 0.000011 10 Ag 0.000049 -0.000021 0.000047 -0.000022 0.000051 0.000000 11 N 0.462059 -0.043382 -0.026598 -0.043440 -0.026468 -0.034936 12 C -0.197192 0.452573 0.328365 -0.028822 0.006371 -0.076334 13 C 5.281791 -0.028768 0.006383 0.452263 0.328364 -0.076343 14 C -0.028768 5.089187 -0.050690 -0.057315 -0.000958 0.527587 15 H 0.006383 -0.050690 0.482333 -0.000959 -0.000069 0.004415 16 C 0.452263 -0.057315 -0.000959 5.089705 -0.050687 0.527825 17 H 0.328364 -0.000958 -0.000069 -0.050687 0.482046 0.004414 18 C -0.076343 0.527587 0.004415 0.527825 0.004414 5.005286 19 H 0.000805 0.312890 0.001972 0.004624 0.000004 -0.018153 20 H -0.018080 0.004623 0.000004 0.312833 0.001991 -0.018105 21 H 0.004182 -0.024622 -0.000068 -0.024627 -0.000068 0.324409 19 20 21 1 Ag 0.002386 0.002381 0.000368 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000013 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003479 0.003478 -0.000184 12 C -0.018057 0.000808 0.004176 13 C 0.000805 -0.018080 0.004182 14 C 0.312890 0.004623 -0.024622 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312833 -0.024627 17 H 0.000004 0.001991 -0.000068 18 C -0.018153 -0.018105 0.324409 19 H 0.473482 -0.000076 -0.001647 20 H -0.000076 0.473576 -0.001646 21 H -0.001647 -0.001646 0.476898 Mulliken atomic charges: 1 1 Ag -0.084388 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024982 5 Ag 0.024427 6 Ag 0.022153 7 Ag 0.023124 8 Ag 0.022496 9 Ag 0.022146 10 Ag 0.025102 11 N -0.118412 12 C -0.212077 13 C -0.212434 14 C -0.178818 15 H 0.245368 16 C -0.179092 17 H 0.245569 18 C -0.166357 19 H 0.238582 20 H 0.238501 21 H 0.242888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084388 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024982 5 Ag 0.024427 6 Ag 0.022153 7 Ag 0.023124 8 Ag 0.022496 9 Ag 0.022146 10 Ag 0.025102 11 N -0.118412 12 C 0.033292 13 C 0.033136 14 C 0.059764 15 H 0.000000 16 C 0.059409 17 H 0.000000 18 C 0.076531 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.6765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6216 Y= -0.0025 Z= -0.0010 Tot= 9.6216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9129 YY= -226.3533 ZZ= -236.6868 XY= 0.0550 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0714 YY= -11.3690 ZZ= -21.7024 XY= 0.0550 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.7941 YYY= 0.0354 ZZZ= 0.0583 XYY= 64.5239 XXY= -0.0057 XXZ= -0.0051 XZZ= 135.7849 YZZ= 0.0338 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10468.1104 YYYY= -2406.1573 ZZZZ= -2207.0665 XXXY= 0.8576 XXXZ= 0.8221 YYYX= -0.1231 YYYZ= -0.0373 ZZZX= -0.3240 ZZZY= -0.2147 XXYY= -2540.2639 XXZZ= -3001.1803 YYZZ= -782.6910 XXYZ= 1.2823 YYXZ= -0.0290 ZZXY= -0.1631 N-N= 3.261282973613D+03 E-N=-1.023205867574D+04 KE= 7.865509003156D+02 Exact polarizability: 707.289 -0.077 410.407 -0.052 0.070 377.532 Approx polarizability:1512.997 -0.1251091.889 -0.054 0.1821004.305 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Nov 8 04:51:07 2008, MaxMem= 1009254400 cpu: 43.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 13 IXYZ=1 IStep= 1. Leave Link 106 at Sat Nov 8 04:51:07 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2660498643 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Nov 8 04:51:08 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sat Nov 8 04:51:15 2008, MaxMem= 1009254400 cpu: 333.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Nov 8 04:51:16 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Nov 8 04:51:16 2008, MaxMem= 1009254400 cpu: 11.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564495492 DIIS: error= 4.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564495492 IErMin= 1 ErrMin= 4.15D-05 ErrMax= 4.15D-05 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 3.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.39D-06 MaxDP=2.28D-04 OVMax= 3.49D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.39D-06 CP: 1.00D+00 E= -1706.29564552598 Delta-E= -0.000000571066 Rises=F Damp=F DIIS: error= 3.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564552598 IErMin= 2 ErrMin= 3.02D-05 ErrMax= 3.02D-05 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 3.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D+00 0.701D+00 Coeff: 0.299D+00 0.701D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=1.84D-04 DE=-5.71D-07 OVMax= 2.04D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.40D-06 CP: 1.00D+00 9.54D-01 E= -1706.29564549962 Delta-E= 0.000000026366 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564552598 IErMin= 2 ErrMin= 3.02D-05 ErrMax= 3.85D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.525D+00 0.492D+00 Coeff: -0.170D-01 0.525D+00 0.492D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=1.20D-04 DE= 2.64D-08 OVMax= 1.32D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.41D-07 CP: 1.00D+00 1.01D+00 3.69D-01 E= -1706.29564563564 Delta-E= -0.000000136019 Rises=F Damp=F DIIS: error= 9.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564563564 IErMin= 4 ErrMin= 9.26D-06 ErrMax= 9.26D-06 EMaxC= 1.00D-01 BMatC= 7.08D-09 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-01 0.305D+00 0.326D+00 0.389D+00 Coeff: -0.194D-01 0.305D+00 0.326D+00 0.389D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.71D-07 MaxDP=2.91D-05 DE=-1.36D-07 OVMax= 5.70D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.69D-07 CP: 1.00D+00 1.01D+00 4.63D-01 3.91D-01 E= -1706.29564564705 Delta-E= -0.000000011416 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564564705 IErMin= 5 ErrMin= 1.49D-06 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 4.84D-10 BMatP= 7.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-02 0.102D+00 0.129D+00 0.228D+00 0.549D+00 Coeff: -0.904D-02 0.102D+00 0.129D+00 0.228D+00 0.549D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=1.31D-05 DE=-1.14D-08 OVMax= 2.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 1.01D+00 4.58D-01 5.77D-01 5.14D-01 E= -1706.29564564733 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 7.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564564733 IErMin= 6 ErrMin= 7.63D-07 ErrMax= 7.63D-07 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 4.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02-0.108D-02 0.171D-01 0.769D-01 0.410D+00 0.499D+00 Coeff: -0.191D-02-0.108D-02 0.171D-01 0.769D-01 0.410D+00 0.499D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=5.77D-06 DE=-2.80D-10 OVMax= 9.27D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.29D-08 CP: 1.00D+00 1.01D+00 4.72D-01 5.13D-01 7.18D-01 CP: 5.87D-01 E= -1706.29564564964 Delta-E= -0.000000002308 Rises=F Damp=F DIIS: error= 3.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564564964 IErMin= 7 ErrMin= 3.52D-07 ErrMax= 3.52D-07 EMaxC= 1.00D-01 BMatC= 6.76D-12 BMatP= 1.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.945D-04-0.844D-02-0.267D-02 0.220D-01 0.148D+00 0.241D+00 Coeff-Com: 0.600D+00 Coeff: -0.945D-04-0.844D-02-0.267D-02 0.220D-01 0.148D+00 0.241D+00 Coeff: 0.600D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=1.22D-06 DE=-2.31D-09 OVMax= 2.61D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.01D+00 4.68D-01 5.30D-01 6.96D-01 CP: 6.67D-01 8.40D-01 E= -1706.29564564779 Delta-E= 0.000000001848 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564564964 IErMin= 8 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 6.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-03-0.541D-02-0.544D-02-0.751D-03 0.159D-01 0.563D-01 Coeff-Com: 0.401D+00 0.538D+00 Coeff: 0.275D-03-0.541D-02-0.544D-02-0.751D-03 0.159D-01 0.563D-01 Coeff: 0.401D+00 0.538D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=3.45D-07 DE= 1.85D-09 OVMax= 9.88D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 6.84D-09 CP: 1.00D+00 1.01D+00 4.69D-01 5.31D-01 7.10D-01 CP: 6.53D-01 9.31D-01 7.21D-01 E= -1706.29564564765 Delta-E= 0.000000000138 Rises=F Damp=F DIIS: error= 2.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.29564564964 IErMin= 9 ErrMin= 2.88D-08 ErrMax= 2.88D-08 EMaxC= 1.00D-01 BMatC= 1.31D-13 BMatP= 2.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-03-0.181D-02-0.251D-02-0.336D-02-0.874D-02 0.560D-03 Coeff-Com: 0.147D+00 0.270D+00 0.599D+00 Coeff: 0.159D-03-0.181D-02-0.251D-02-0.336D-02-0.874D-02 0.560D-03 Coeff: 0.147D+00 0.270D+00 0.599D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.29D-09 MaxDP=1.33D-07 DE= 1.38D-10 OVMax= 6.12D-07 SCF Done: E(RB+HF-LYP) = -1706.29564565 A.U. after 9 cycles Convg = 0.4290D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865520457198D+02 PE=-1.023202645273D+04 EE= 4.477912711499D+03 Leave Link 502 at Sat Nov 8 04:51:42 2008, MaxMem= 1009254400 cpu: 1144.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12030366D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44883588D-01 Leave Link 801 at Sat Nov 8 04:51:43 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.82D+02 Max=2.93D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.32D+03 Max=9.65D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.21D+04 Max=3.22D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.75D+04 Max=4.23D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.18D+05 Max=1.31D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.87D+05 Max=2.37D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.19D+05 Max=1.14D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.21D+05 Max=2.46D+07 LinEq1: Iter= 10 NonCon= 21 RMS=7.06D+05 Max=7.79D+07 LinEq1: Iter= 11 NonCon= 21 RMS=3.22D+06 Max=3.52D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.00D+07 Max=9.29D+08 LinEq1: Iter= 13 NonCon= 21 RMS=2.14D+07 Max=2.14D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.42D+07 Max=3.32D+09 LinEq1: Iter= 15 NonCon= 21 RMS=8.90D+07 Max=1.50D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.04D+08 Max=2.35D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.90D+08 Max=3.60D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.36D+08 Max=7.18D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.07D+09 Max=6.66D+10 LinEq1: Iter= 20 NonCon= 21 RMS=2.08D+09 Max=3.07D+11 LinEq1: Iter= 21 NonCon= 21 RMS=5.98D+09 Max=6.69D+11 LinEq1: Iter= 22 NonCon= 21 RMS=4.66D+09 Max=3.43D+11 LinEq1: Iter= 23 NonCon= 21 RMS=5.96D+09 Max=5.68D+11 LinEq1: Iter= 24 NonCon= 21 RMS=9.69D+09 Max=1.16D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.16D+09 Max=8.22D+11 LinEq1: Iter= 26 NonCon= 21 RMS=2.87D+09 Max=2.26D+11 LinEq1: Iter= 27 NonCon= 21 RMS=1.90D+09 Max=1.35D+11 LinEq1: Iter= 28 NonCon= 21 RMS=1.86D+09 Max=1.13D+11 LinEq1: Iter= 29 NonCon= 20 RMS=1.62D+09 Max=2.10D+11 LinEq1: Iter= 30 NonCon= 19 RMS=1.65D+09 Max=1.48D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.02D+09 Max=1.57D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.29D+09 Max=9.07D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.05D+09 Max=7.01D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.03D+09 Max=8.29D+10 LinEq1: Iter= 35 NonCon= 18 RMS=6.82D+08 Max=6.48D+10 LinEq1: Iter= 36 NonCon= 18 RMS=8.34D+08 Max=8.16D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.00D+08 Max=5.04D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.66D+08 Max=1.62D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.00D+08 Max=1.92D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.16D+08 Max=2.31D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.76D+08 Max=1.97D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.40D+08 Max=1.15D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.06D+07 Max=5.73D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.41D+07 Max=6.06D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.61D+07 Max=3.75D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.57D+07 Max=2.54D+09 LinEq1: Iter= 47 NonCon= 18 RMS=1.93D+07 Max=1.91D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.32D+07 Max=1.16D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.06D+07 Max=1.14D+09 LinEq1: Iter= 50 NonCon= 15 RMS=6.58D+06 Max=4.74D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.33D+06 Max=3.73D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.78D+06 Max=2.87D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.67D+06 Max=3.54D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.08D+06 Max=1.08D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.16D+06 Max=7.19D+07 LinEq1: Iter= 56 NonCon= 12 RMS=7.12D+05 Max=4.61D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.02D+05 Max=2.00D+07 LinEq1: Iter= 58 NonCon= 11 RMS=2.68D+05 Max=1.44D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.05D+05 Max=7.28D+06 LinEq1: Iter= 60 NonCon= 10 RMS=8.21D+04 Max=4.92D+06 LinEq1: Iter= 61 NonCon= 9 RMS=5.34D+04 Max=2.47D+06 LinEq1: Iter= 62 NonCon= 9 RMS=3.94D+04 Max=1.69D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.27D+04 Max=1.75D+06 LinEq1: Iter= 64 NonCon= 9 RMS=1.90D+04 Max=1.24D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.48D+04 Max=1.84D+06 LinEq1: Iter= 66 NonCon= 9 RMS=8.46D+03 Max=4.65D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.32D+03 Max=3.29D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.49D+03 Max=2.23D+05 LinEq1: Iter= 69 NonCon= 9 RMS=2.29D+03 Max=1.69D+05 LinEq1: Iter= 70 NonCon= 9 RMS=1.68D+03 Max=8.06D+04 LinEq1: Iter= 71 NonCon= 9 RMS=8.23D+02 Max=4.23D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.11D+02 Max=4.57D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.21D+02 Max=2.02D+04 LinEq1: Iter= 74 NonCon= 9 RMS=7.74D+01 Max=4.66D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.26D+01 Max=1.65D+03 LinEq1: Iter= 76 NonCon= 9 RMS=8.07D+00 Max=7.34D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.03D+00 Max=1.59D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.37D+00 Max=9.57D+01 LinEq1: Iter= 79 NonCon= 9 RMS=6.55D-01 Max=3.40D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.48D-01 Max=1.49D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.42D-01 Max=9.39D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.90D-02 Max=4.80D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.80D-02 Max=1.62D+00 LinEq1: Iter= 84 NonCon= 8 RMS=1.01D-02 Max=8.38D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.20D-03 Max=1.50D-01 LinEq1: Iter= 86 NonCon= 6 RMS=7.69D-04 Max=5.58D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.45D-04 Max=2.92D-02 LinEq1: Iter= 88 NonCon= 6 RMS=8.44D-05 Max=5.10D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.31D-05 Max=1.46D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.03D-05 Max=5.47D-04 LinEq1: Iter= 91 NonCon= 6 RMS=3.99D-06 Max=2.92D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.31D-06 Max=7.48D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.81D-07 Max=4.32D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.71D-07 Max=1.16D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.37D-08 Max=4.58D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.58D-08 Max=2.95D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.53D-08 Max=9.84D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.16D-09 Max=4.14D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.32D-09 Max=2.02D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.04D-09 Max=5.41D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707334D+03 2 -0.797607D-01 0.410396D+03 3 -0.518698D-01 0.697528D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853888D+03 2 -0.118499D+00 0.452896D+03 3 -0.678617D-01 0.663589D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.35 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979704D+03 2 -0.157987D+00 0.483348D+03 3 -0.965779D-01 0.629622D-01 0.449303D+03 Isotropic polarizability for W= 0.072323 637.45 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152183D+04 2 -0.510803D+00 0.541489D+03 3 -0.343159D+00 0.517987D-01 0.506882D+03 Isotropic polarizability for W= 0.088645 856.73 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267662D+05 2 0.109133D+02 0.860918D+03 3 0.632703D+01 0.795658D-01 0.818712D+03 Isotropic polarizability for W= 0.123144 -8362.21 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196263D+03 2 0.269138D+01 0.252293D+04 3 0.117382D+01 0.682183D+00 0.191436D+04 Isotropic polarizability for W= 0.140195 1413.68 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645030D+03 2 0.265104D+01 -0.139235D+04 3 0.544926D-02 -0.141737D+01 -0.514927D+03 Isotropic polarizability for W= 0.154452 -850.77 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707334D+03-0.797607D-01-0.518698D-01 2-0.797607D-01 0.410396D+03 0.697528D-01 3-0.518698D-01 0.697528D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853888D+03-0.118499D+00-0.678617D-01 2-0.118499D+00 0.452896D+03 0.663589D-01 3-0.678617D-01 0.663589D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979704D+03-0.157987D+00-0.965779D-01 2-0.157987D+00 0.483348D+03 0.629622D-01 3-0.965779D-01 0.629622D-01 0.449303D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152183D+04-0.510803D+00-0.343159D+00 2-0.510803D+00 0.541489D+03 0.517987D-01 3-0.343159D+00 0.517987D-01 0.506882D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267662D+05 0.109133D+02 0.632703D+01 2 0.109133D+02 0.860918D+03 0.795658D-01 3 0.632703D+01 0.795658D-01 0.818712D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196263D+03 0.269138D+01 0.117382D+01 2 0.269138D+01 0.252293D+04 0.682183D+00 3 0.117382D+01 0.682183D+00 0.191436D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645030D+03 0.265104D+01 0.544926D-02 2 0.265104D+01-0.139235D+04-0.141737D+01 3 0.544926D-02-0.141737D+01-0.514927D+03 Leave Link 1002 at Sat Nov 8 06:14:32 2008, MaxMem= 1009254400 cpu: 243181.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37984 -10.26557 -10.26553 -10.24992 -10.24090 Alpha occ. eigenvalues -- -10.24085 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24224 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23895 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98552 -0.84020 -0.80088 -0.66779 Alpha occ. eigenvalues -- -0.66361 -0.56439 -0.51696 -0.50569 -0.46914 Alpha occ. eigenvalues -- -0.44383 -0.43230 -0.40187 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36447 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35110 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33770 -0.33418 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32377 -0.32132 -0.31727 -0.31674 -0.31255 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30051 -0.29909 -0.29903 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27576 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06711 Alpha virt. eigenvalues -- -0.05155 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08171 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09592 0.09778 0.09938 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12162 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13649 0.13683 0.15778 0.16215 0.16766 Alpha virt. eigenvalues -- 0.19880 0.21075 0.21249 0.21329 0.21551 Alpha virt. eigenvalues -- 0.21672 0.21760 0.23985 0.24624 0.25630 Alpha virt. eigenvalues -- 0.25763 0.26106 0.27194 0.27485 0.28510 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30093 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32060 0.32970 0.34497 0.34794 0.35399 Alpha virt. eigenvalues -- 0.36583 0.37024 0.37684 0.38981 0.40924 Alpha virt. eigenvalues -- 0.42054 0.43033 0.44363 0.45500 0.47375 Alpha virt. eigenvalues -- 0.53072 0.54773 0.55203 0.56763 0.56988 Alpha virt. eigenvalues -- 0.57156 0.57401 0.57999 0.58717 0.58774 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62733 0.63453 0.66779 Alpha virt. eigenvalues -- 0.67062 0.67369 0.67414 0.67471 0.67746 Alpha virt. eigenvalues -- 0.67890 0.68730 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74233 0.74253 0.74976 0.76638 Alpha virt. eigenvalues -- 0.76656 0.76729 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88184 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92935 0.94184 0.94374 0.94877 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03040 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06544 1.08507 1.08750 1.08944 Alpha virt. eigenvalues -- 1.09592 1.12241 1.12384 1.12991 1.13192 Alpha virt. eigenvalues -- 1.13331 1.14216 1.19710 1.20959 1.21184 Alpha virt. eigenvalues -- 1.38332 1.45161 1.51884 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67170 1.82796 1.83370 2.60556 2.81341 Alpha virt. eigenvalues -- 2.83625 3.42050 3.92859 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658777 -0.008758 -0.001496 -0.001591 0.002795 0.089873 2 Ag -0.008758 18.957049 0.086098 0.085702 0.075602 -0.005512 3 Ag -0.001496 0.086098 18.628676 0.016833 0.051500 0.057889 4 Ag -0.001591 0.085702 0.016833 18.629526 0.051900 0.012732 5 Ag 0.002795 0.075602 0.051500 0.051900 18.628241 0.061005 6 Ag 0.089873 -0.005512 0.057889 0.012732 0.061005 18.632507 7 Ag 0.090163 -0.005423 0.012758 0.057709 0.060764 0.047968 8 Ag 0.089865 -0.005446 0.012757 0.057966 0.013087 0.017426 9 Ag 0.089859 -0.005636 0.057852 0.012715 0.013067 0.056935 10 Ag 0.002829 0.075969 0.051308 0.051601 0.018042 0.013089 11 N 0.055495 0.000022 0.000365 0.000376 -0.000586 -0.004407 12 C -0.002387 0.000002 -0.000060 -0.000124 0.000049 -0.002532 13 C -0.002310 0.000002 -0.000123 -0.000060 0.000047 0.002225 14 C -0.002416 0.000000 0.000000 0.000062 -0.000022 -0.000629 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001939 16 C -0.002411 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012351 -0.000001 -0.000295 -0.000022 0.000048 -0.003260 18 C -0.003747 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000150 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090163 0.089865 0.089859 0.002829 0.055495 -0.002387 2 Ag -0.005423 -0.005446 -0.005636 0.075969 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057852 0.051308 0.000365 -0.000060 4 Ag 0.057709 0.057966 0.012715 0.051601 0.000376 -0.000124 5 Ag 0.060764 0.013087 0.013067 0.018042 -0.000586 0.000049 6 Ag 0.047968 0.017426 0.056935 0.013089 -0.004407 -0.002532 7 Ag 18.632018 0.056667 0.017356 0.013109 -0.004471 0.002288 8 Ag 0.056667 18.632309 0.048190 0.060837 -0.004325 0.002215 9 Ag 0.017356 0.048190 18.632777 0.060841 -0.004517 -0.002544 10 Ag 0.013109 0.060837 0.060841 18.627703 -0.000587 0.000047 11 N -0.004471 -0.004325 -0.004517 -0.000587 6.325919 0.461906 12 C 0.002288 0.002215 -0.002544 0.000047 0.461906 5.281359 13 C -0.002555 -0.002538 0.002280 0.000048 0.462025 -0.197003 14 C 0.000663 0.000680 -0.000635 -0.000021 -0.043284 0.452218 15 H -0.003244 -0.003280 0.001949 0.000047 -0.026643 0.328427 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043216 -0.028754 17 H 0.001954 0.001928 -0.003224 0.000052 -0.026759 0.006402 18 C 0.000011 0.000009 0.000010 0.000000 -0.035123 -0.076321 19 H -0.000293 -0.000290 0.000152 0.000001 0.003475 -0.018060 20 H 0.000152 0.000149 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000180 0.004174 13 14 15 16 17 18 1 Ag -0.002310 -0.002416 0.012403 -0.002411 0.012351 -0.003747 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000123 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002225 -0.000629 0.001939 0.000671 -0.003260 0.000009 7 Ag -0.002555 0.000663 -0.003244 -0.000635 0.001954 0.000011 8 Ag -0.002538 0.000680 -0.003280 -0.000621 0.001928 0.000009 9 Ag 0.002280 -0.000635 0.001949 0.000657 -0.003224 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462025 -0.043284 -0.026643 -0.043216 -0.026759 -0.035123 12 C -0.197003 0.452218 0.328427 -0.028754 0.006402 -0.076321 13 C 5.280786 -0.028791 0.006386 0.452594 0.328437 -0.076350 14 C -0.028791 5.089228 -0.050683 -0.057395 -0.000959 0.527914 15 H 0.006386 -0.050683 0.482242 -0.000958 -0.000069 0.004414 16 C 0.452594 -0.057395 -0.000958 5.088593 -0.050670 0.527679 17 H 0.328437 -0.000959 -0.000069 -0.050670 0.482634 0.004419 18 C -0.076350 0.527914 0.004414 0.527679 0.004419 5.005521 19 H 0.000809 0.312894 0.001972 0.004623 0.000004 -0.018140 20 H -0.018033 0.004624 0.000004 0.312929 0.001954 -0.018176 21 H 0.004172 -0.024612 -0.000068 -0.024598 -0.000069 0.324372 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000150 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000290 0.000149 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003475 0.003477 -0.000180 12 C -0.018060 0.000807 0.004174 13 C 0.000809 -0.018033 0.004172 14 C 0.312894 0.004624 -0.024612 15 H 0.001972 0.000004 -0.000068 16 C 0.004623 0.312929 -0.024598 17 H 0.000004 0.001954 -0.000069 18 C -0.018140 -0.018176 0.324372 19 H 0.473472 -0.000076 -0.001648 20 H -0.000076 0.473403 -0.001648 21 H -0.001648 -0.001648 0.476906 Mulliken atomic charges: 1 1 Ag -0.084427 2 Ag -0.249671 3 Ag 0.025910 4 Ag 0.024985 5 Ag 0.024431 6 Ag 0.022225 7 Ag 0.023056 8 Ag 0.022428 9 Ag 0.022218 10 Ag 0.025106 11 N -0.118958 12 C -0.212107 13 C -0.212046 14 C -0.178837 15 H 0.245432 16 C -0.178506 17 H 0.245146 18 C -0.166499 19 H 0.238578 20 H 0.238646 21 H 0.242890 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084427 2 Ag -0.249671 3 Ag 0.025910 4 Ag 0.024985 5 Ag 0.024431 6 Ag 0.022225 7 Ag 0.023056 8 Ag 0.022428 9 Ag 0.022218 10 Ag 0.025106 11 N -0.118958 12 C 0.033325 13 C 0.033100 14 C 0.059741 15 H 0.000000 16 C 0.060140 17 H 0.000000 18 C 0.076391 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12543.1749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6236 Y= -0.0010 Z= -0.0010 Tot= 9.6236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8865 YY= -226.3564 ZZ= -236.6849 XY= 0.0482 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0895 YY= -11.3805 ZZ= -21.7090 XY= 0.0482 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -282.0412 YYY= 0.0457 ZZZ= 0.0583 XYY= 64.5477 XXY= 0.0066 XXZ= -0.0051 XZZ= 135.7794 YZZ= 0.0310 YYZ= 0.0096 XYZ= -0.1866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10466.2889 YYYY= -2406.1912 ZZZZ= -2207.0590 XXXY= 1.0818 XXXZ= 0.8229 YYYX= -0.2296 YYYZ= -0.0374 ZZZX= -0.3239 ZZZY= -0.2147 XXYY= -2540.4395 XXZZ= -3001.1778 YYZZ= -782.6883 XXYZ= 1.2818 YYXZ= -0.0293 ZZXY= -0.1601 N-N= 3.261266049864D+03 E-N=-1.023202645865D+04 KE= 7.865520457198D+02 Exact polarizability: 707.334 -0.080 410.396 -0.052 0.070 377.532 Approx polarizability:1513.053 -0.1201091.823 -0.054 0.1821004.303 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Nov 8 06:14:34 2008, MaxMem= 1009254400 cpu: 48.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 13 IXYZ=1 IStep= 2. Leave Link 106 at Sat Nov 8 06:14:35 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2932856325 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Nov 8 06:14:35 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sat Nov 8 06:14:42 2008, MaxMem= 1009254400 cpu: 324.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Nov 8 06:14:43 2008, MaxMem= 1009254400 cpu: 5.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Nov 8 06:14:43 2008, MaxMem= 1009254400 cpu: 9.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564470056 DIIS: error= 3.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564470056 IErMin= 1 ErrMin= 3.03D-05 ErrMax= 3.03D-05 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 3.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.14D-06 MaxDP=2.45D-04 OVMax= 1.96D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.13D-06 CP: 1.00D+00 E= -1706.29564522271 Delta-E= -0.000000522157 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564522271 IErMin= 1 ErrMin= 3.03D-05 ErrMax= 3.46D-05 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 3.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D+00 0.720D+00 Coeff: 0.280D+00 0.720D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=2.51D-04 DE=-5.22D-07 OVMax= 2.18D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 9.83D-01 E= -1706.29564515873 Delta-E= 0.000000063989 Rises=F Damp=F DIIS: error= 4.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564522271 IErMin= 1 ErrMin= 3.03D-05 ErrMax= 4.76D-05 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-01 0.558D+00 0.461D+00 Coeff: -0.187D-01 0.558D+00 0.461D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=1.49D-04 DE= 6.40D-08 OVMax= 1.45D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.49D-07 CP: 1.00D+00 1.01D+00 2.95D-01 E= -1706.29564531915 Delta-E= -0.000000160425 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564531915 IErMin= 4 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 4.53D-09 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-01 0.335D+00 0.304D+00 0.377D+00 Coeff: -0.162D-01 0.335D+00 0.304D+00 0.377D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.36D-07 MaxDP=2.83D-05 DE=-1.60D-07 OVMax= 5.31D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.19D-07 CP: 1.00D+00 1.01D+00 4.17D-01 3.72D-01 E= -1706.29564532543 Delta-E= -0.000000006281 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564532543 IErMin= 5 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 3.64D-10 BMatP= 4.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-02 0.738D-01 0.876D-01 0.225D+00 0.619D+00 Coeff: -0.541D-02 0.738D-01 0.876D-01 0.225D+00 0.619D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=1.17D-05 DE=-6.28D-09 OVMax= 1.74D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.01D+00 4.07D-01 5.57D-01 5.23D-01 E= -1706.29564532328 Delta-E= 0.000000002154 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564532543 IErMin= 5 ErrMin= 1.17D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 3.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-02 0.249D-03 0.167D-01 0.108D+00 0.453D+00 0.424D+00 Coeff: -0.155D-02 0.249D-03 0.167D-01 0.108D+00 0.453D+00 0.424D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.17D-08 MaxDP=4.44D-06 DE= 2.15D-09 OVMax= 6.64D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.95D-08 CP: 1.00D+00 1.01D+00 4.15D-01 5.06D-01 6.96D-01 CP: 5.71D-01 E= -1706.29564532178 Delta-E= 0.000000001494 Rises=F Damp=F DIIS: error= 8.93D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1706.29564532543 IErMin= 7 ErrMin= 8.93D-08 ErrMax= 8.93D-08 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03-0.659D-02-0.366D-02 0.150D-01 0.669D-01 0.998D-01 Coeff-Com: 0.828D+00 Coeff: 0.117D-03-0.659D-02-0.366D-02 0.150D-01 0.669D-01 0.998D-01 Coeff: 0.828D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=5.85D-07 DE= 1.49D-09 OVMax= 1.77D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.63D-09 CP: 1.00D+00 1.01D+00 4.12D-01 5.21D-01 6.93D-01 CP: 5.83D-01 9.27D-01 E= -1706.29564532419 Delta-E= -0.000000002411 Rises=F Damp=F DIIS: error= 3.60D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -1706.29564532543 IErMin= 8 ErrMin= 3.60D-08 ErrMax= 3.60D-08 EMaxC= 1.00D-01 BMatC= 2.20D-13 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-03-0.291D-02-0.286D-02-0.364D-02-0.525D-02 0.594D-02 Coeff-Com: 0.346D+00 0.662D+00 Coeff: 0.175D-03-0.291D-02-0.286D-02-0.364D-02-0.525D-02 0.594D-02 Coeff: 0.346D+00 0.662D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.44D-09 MaxDP=2.51D-07 DE=-2.41D-09 OVMax= 5.08D-07 SCF Done: E(RB+HF-LYP) = -1706.29564532 A.U. after 8 cycles Convg = 0.5436D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865527052644D+02 PE=-1.023208004875D+04 EE= 4.477938412525D+03 Leave Link 502 at Sat Nov 8 06:15:08 2008, MaxMem= 1009254400 cpu: 989.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12029806D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44886943D-01 Leave Link 801 at Sat Nov 8 06:15:08 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.58D+00 Max=9.96D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.16D+02 Max=1.48D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.97D+02 Max=3.07D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.62D+03 Max=9.83D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.67D+04 Max=3.87D+06 LinEq1: Iter= 5 NonCon= 21 RMS=5.26D+04 Max=4.93D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.32D+05 Max=1.43D+07 LinEq1: Iter= 7 NonCon= 21 RMS=2.02D+05 Max=2.58D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.28D+05 Max=1.33D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.49D+05 Max=2.78D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.34D+05 Max=9.76D+07 LinEq1: Iter= 11 NonCon= 21 RMS=3.62D+06 Max=4.41D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.07D+07 Max=9.87D+08 LinEq1: Iter= 13 NonCon= 21 RMS=2.22D+07 Max=2.33D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.38D+07 Max=3.54D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.53D+07 Max=6.01D+09 LinEq1: Iter= 16 NonCon= 21 RMS=2.63D+08 Max=3.29D+10 LinEq1: Iter= 17 NonCon= 21 RMS=5.34D+08 Max=4.23D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.61D+08 Max=7.31D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.17D+09 Max=9.77D+10 LinEq1: Iter= 20 NonCon= 21 RMS=3.01D+09 Max=4.76D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.25D+09 Max=6.57D+11 LinEq1: Iter= 22 NonCon= 21 RMS=4.93D+09 Max=3.66D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.37D+09 Max=6.14D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.05D+10 Max=1.23D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.64D+09 Max=8.85D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.21D+09 Max=2.07D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.86D+09 Max=2.23D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.62D+09 Max=1.78D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.16D+09 Max=2.77D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.24D+09 Max=2.53D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.40D+09 Max=1.66D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.44D+09 Max=9.39D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.11D+09 Max=7.52D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.10D+09 Max=8.53D+10 LinEq1: Iter= 35 NonCon= 18 RMS=6.79D+08 Max=7.63D+10 LinEq1: Iter= 36 NonCon= 18 RMS=8.88D+08 Max=8.77D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.52D+08 Max=5.51D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.80D+08 Max=1.62D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.24D+08 Max=2.26D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.35D+08 Max=2.67D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.81D+08 Max=1.97D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.56D+08 Max=1.20D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.31D+07 Max=5.82D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.72D+07 Max=6.64D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.78D+07 Max=3.74D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.63D+07 Max=2.64D+09 LinEq1: Iter= 47 NonCon= 18 RMS=1.93D+07 Max=1.86D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.40D+07 Max=1.19D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.11D+07 Max=1.22D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.06D+06 Max=4.93D+08 LinEq1: Iter= 51 NonCon= 15 RMS=7.00D+06 Max=3.84D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.25D+06 Max=2.70D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.83D+06 Max=3.88D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.05D+06 Max=1.11D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.24D+06 Max=7.30D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.42D+05 Max=7.26D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.77D+05 Max=2.11D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.07D+05 Max=1.58D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.34D+05 Max=8.59D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.15D+05 Max=6.98D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.21D+04 Max=2.89D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.29D+04 Max=2.06D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.38D+04 Max=1.68D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.23D+04 Max=1.19D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.48D+04 Max=1.91D+06 LinEq1: Iter= 66 NonCon= 9 RMS=8.93D+03 Max=5.93D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.52D+03 Max=4.21D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.83D+03 Max=2.90D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.00D+03 Max=2.38D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.11D+03 Max=1.06D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.10D+02 Max=5.46D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.54D+02 Max=5.14D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.41D+02 Max=2.11D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.34D+01 Max=4.99D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.40D+01 Max=1.73D+03 LinEq1: Iter= 76 NonCon= 9 RMS=8.98D+00 Max=7.15D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.59D+00 Max=2.40D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.54D+00 Max=1.07D+02 LinEq1: Iter= 79 NonCon= 9 RMS=8.80D-01 Max=8.24D+01 LinEq1: Iter= 80 NonCon= 9 RMS=3.31D-01 Max=2.38D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.98D-01 Max=1.23D+01 LinEq1: Iter= 82 NonCon= 9 RMS=7.01D-02 Max=3.92D+00 LinEq1: Iter= 83 NonCon= 9 RMS=2.29D-02 Max=1.05D+00 LinEq1: Iter= 84 NonCon= 8 RMS=1.20D-02 Max=1.02D+00 LinEq1: Iter= 85 NonCon= 6 RMS=3.55D-03 Max=1.58D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.32D-04 Max=5.74D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.62D-04 Max=3.13D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.09D-05 Max=5.46D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.49D-05 Max=1.53D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.03D-05 Max=5.75D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.18D-06 Max=3.04D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.41D-06 Max=8.07D-05 LinEq1: Iter= 93 NonCon= 6 RMS=7.25D-07 Max=4.85D-05 LinEq1: Iter= 94 NonCon= 6 RMS=3.07D-07 Max=1.31D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.03D-07 Max=4.81D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.99D-08 Max=3.13D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.68D-08 Max=1.06D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.54D-09 Max=4.50D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.68D-09 Max=2.24D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.12D-09 Max=5.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707298D+03 2 -0.709990D-01 0.410397D+03 3 -0.518489D-01 0.697751D-01 0.377527D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853839D+03 2 -0.107750D+00 0.452896D+03 3 -0.678036D-01 0.663810D-01 0.419274D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.144426D+00 0.483347D+03 3 -0.965770D-01 0.629677D-01 0.449298D+03 Isotropic polarizability for W= 0.072323 637.43 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152189D+04 2 -0.469207D+00 0.541484D+03 3 -0.343175D+00 0.517767D-01 0.506875D+03 Isotropic polarizability for W= 0.088645 856.75 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268747D+05 2 0.112329D+02 0.860878D+03 3 0.635065D+01 0.795465D-01 0.818662D+03 Isotropic polarizability for W= 0.123144 -8398.37 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196475D+03 2 0.254634D+01 0.252112D+04 3 0.117414D+01 0.684380D+00 0.191240D+04 Isotropic polarizability for W= 0.140195 1412.35 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645424D+03 2 0.264122D+01 -0.139088D+04 3 0.643426D-02 -0.141472D+01 -0.515221D+03 Isotropic polarizability for W= 0.154452 -850.51 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707298D+03-0.709990D-01-0.518489D-01 2-0.709990D-01 0.410397D+03 0.697751D-01 3-0.518489D-01 0.697751D-01 0.377527D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853839D+03-0.107750D+00-0.678036D-01 2-0.107750D+00 0.452896D+03 0.663810D-01 3-0.678036D-01 0.663810D-01 0.419274D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.144426D+00-0.965770D-01 2-0.144426D+00 0.483347D+03 0.629677D-01 3-0.965770D-01 0.629677D-01 0.449298D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152189D+04-0.469207D+00-0.343175D+00 2-0.469207D+00 0.541484D+03 0.517767D-01 3-0.343175D+00 0.517767D-01 0.506875D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268747D+05 0.112329D+02 0.635065D+01 2 0.112329D+02 0.860878D+03 0.795465D-01 3 0.635065D+01 0.795465D-01 0.818662D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196475D+03 0.254634D+01 0.117414D+01 2 0.254634D+01 0.252112D+04 0.684380D+00 3 0.117414D+01 0.684380D+00 0.191240D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645424D+03 0.264122D+01 0.643426D-02 2 0.264122D+01-0.139088D+04-0.141472D+01 3 0.643426D-02-0.141472D+01-0.515221D+03 Leave Link 1002 at Sat Nov 8 07:38:49 2008, MaxMem= 1009254400 cpu: 245471.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37981 -10.26556 -10.26555 -10.24989 -10.24089 Alpha occ. eigenvalues -- -10.24088 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60166 -3.60151 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57531 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24173 -2.24110 -2.24072 Alpha occ. eigenvalues -- -2.24032 -2.24028 -2.23995 -2.23967 -2.23942 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23908 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23862 -2.23854 -2.23843 -2.23835 Alpha occ. eigenvalues -- -2.22275 -2.22238 -2.22105 -2.21391 -2.21259 Alpha occ. eigenvalues -- -2.21256 -0.98581 -0.84022 -0.80080 -0.66791 Alpha occ. eigenvalues -- -0.66349 -0.56437 -0.51702 -0.50570 -0.46903 Alpha occ. eigenvalues -- -0.44384 -0.43240 -0.40192 -0.36735 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36192 -0.36003 -0.36000 Alpha occ. eigenvalues -- -0.35597 -0.35494 -0.35489 -0.35440 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34353 -0.34333 -0.33876 Alpha occ. eigenvalues -- -0.33868 -0.33768 -0.33417 -0.33269 -0.33268 Alpha occ. eigenvalues -- -0.33243 -0.32918 -0.32825 -0.32747 -0.32404 Alpha occ. eigenvalues -- -0.32383 -0.32133 -0.31728 -0.31675 -0.31255 Alpha occ. eigenvalues -- -0.31172 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30721 -0.30481 -0.30219 -0.30211 -0.30117 Alpha occ. eigenvalues -- -0.30043 -0.29909 -0.29902 -0.29642 -0.29471 Alpha occ. eigenvalues -- -0.29362 -0.29356 -0.29300 -0.29039 -0.28950 Alpha occ. eigenvalues -- -0.28925 -0.27574 -0.21901 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13405 Alpha virt. eigenvalues -- -0.08916 -0.08870 -0.07546 -0.07513 -0.06698 Alpha virt. eigenvalues -- -0.05164 -0.04811 -0.02845 -0.00892 -0.00618 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00687 0.01462 0.01524 Alpha virt. eigenvalues -- 0.01756 0.01999 0.02014 0.03536 0.04239 Alpha virt. eigenvalues -- 0.04950 0.05048 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08171 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09595 0.09778 0.09937 0.10016 0.10045 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12165 0.12187 0.12299 Alpha virt. eigenvalues -- 0.13649 0.13681 0.15777 0.16214 0.16766 Alpha virt. eigenvalues -- 0.19885 0.21074 0.21249 0.21329 0.21556 Alpha virt. eigenvalues -- 0.21671 0.21763 0.23982 0.24627 0.25629 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27196 0.27484 0.28507 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30099 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35387 Alpha virt. eigenvalues -- 0.36587 0.37034 0.37684 0.38991 0.40922 Alpha virt. eigenvalues -- 0.42097 0.43029 0.44339 0.45499 0.47403 Alpha virt. eigenvalues -- 0.53072 0.54769 0.55197 0.56761 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57398 0.57994 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61031 0.62729 0.63451 0.66781 Alpha virt. eigenvalues -- 0.67062 0.67369 0.67415 0.67471 0.67747 Alpha virt. eigenvalues -- 0.67890 0.68740 0.71437 0.72307 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74236 0.74254 0.74976 0.76642 Alpha virt. eigenvalues -- 0.76656 0.76731 0.79797 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88181 0.89606 0.89609 0.90360 0.92014 Alpha virt. eigenvalues -- 0.92932 0.94184 0.94374 0.94880 0.94950 Alpha virt. eigenvalues -- 1.00590 1.00659 1.03042 1.04123 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06544 1.08507 1.08736 1.08936 Alpha virt. eigenvalues -- 1.09591 1.12231 1.12369 1.12990 1.13187 Alpha virt. eigenvalues -- 1.13331 1.14211 1.19697 1.20958 1.21181 Alpha virt. eigenvalues -- 1.38343 1.45153 1.51884 1.59052 1.65568 Alpha virt. eigenvalues -- 1.67189 1.82796 1.83369 2.60566 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42058 3.92873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658900 -0.008757 -0.001497 -0.001583 0.002796 0.089868 2 Ag -0.008757 18.957036 0.086100 0.085706 0.075600 -0.005507 3 Ag -0.001497 0.086100 18.628688 0.016831 0.051502 0.057885 4 Ag -0.001583 0.085706 0.016831 18.629511 0.051895 0.012732 5 Ag 0.002796 0.075600 0.051502 0.051895 18.628233 0.061002 6 Ag 0.089868 -0.005507 0.057885 0.012732 0.061002 18.632491 7 Ag 0.090152 -0.005426 0.012756 0.057713 0.060768 0.047970 8 Ag 0.089854 -0.005449 0.012755 0.057970 0.013088 0.017425 9 Ag 0.089854 -0.005632 0.057848 0.012715 0.013067 0.056930 10 Ag 0.002830 0.075967 0.051310 0.051597 0.018041 0.013088 11 N 0.055415 0.000022 0.000366 0.000376 -0.000587 -0.004400 12 C -0.002302 0.000002 -0.000060 -0.000125 0.000049 -0.002537 13 C -0.002428 0.000002 -0.000124 -0.000060 0.000047 0.002234 14 C -0.002415 0.000000 0.000000 0.000062 -0.000022 -0.000629 15 H 0.012398 -0.000001 -0.000022 -0.000297 0.000051 0.001940 16 C -0.002409 0.000000 0.000062 0.000000 -0.000022 0.000672 17 H 0.012355 -0.000001 -0.000296 -0.000022 0.000048 -0.003259 18 C -0.003747 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002379 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000368 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090152 0.089854 0.089854 0.002830 0.055415 -0.002302 2 Ag -0.005426 -0.005449 -0.005632 0.075967 0.000022 0.000002 3 Ag 0.012756 0.012755 0.057848 0.051310 0.000366 -0.000060 4 Ag 0.057713 0.057970 0.012715 0.051597 0.000376 -0.000125 5 Ag 0.060768 0.013088 0.013067 0.018041 -0.000587 0.000049 6 Ag 0.047970 0.017425 0.056930 0.013088 -0.004400 -0.002537 7 Ag 18.632028 0.056676 0.017355 0.013109 -0.004481 0.002291 8 Ag 0.056676 18.632319 0.048192 0.060841 -0.004335 0.002218 9 Ag 0.017355 0.048192 18.632762 0.060839 -0.004511 -0.002549 10 Ag 0.013109 0.060841 0.060839 18.627695 -0.000588 0.000047 11 N -0.004481 -0.004335 -0.004511 -0.000588 6.324460 0.462138 12 C 0.002291 0.002218 -0.002549 0.000047 0.462138 5.281742 13 C -0.002557 -0.002539 0.002289 0.000048 0.462158 -0.197535 14 C 0.000663 0.000680 -0.000635 -0.000021 -0.043361 0.452509 15 H -0.003243 -0.003279 0.001950 0.000047 -0.026592 0.328345 16 C -0.000638 -0.000624 0.000658 -0.000022 -0.043175 -0.028932 17 H 0.001954 0.001928 -0.003223 0.000052 -0.026657 0.006403 18 C 0.000013 0.000010 0.000010 0.000000 -0.034996 -0.076319 19 H -0.000293 -0.000291 0.000152 0.000001 0.003476 -0.018046 20 H 0.000152 0.000150 -0.000291 0.000001 0.003464 0.000808 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004171 13 14 15 16 17 18 1 Ag -0.002428 -0.002415 0.012398 -0.002409 0.012355 -0.003747 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000296 -0.000002 4 Ag -0.000060 0.000062 -0.000297 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002234 -0.000629 0.001940 0.000672 -0.003259 0.000009 7 Ag -0.002557 0.000663 -0.003243 -0.000638 0.001954 0.000013 8 Ag -0.002539 0.000680 -0.003279 -0.000624 0.001928 0.000010 9 Ag 0.002289 -0.000635 0.001950 0.000658 -0.003223 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462158 -0.043361 -0.026592 -0.043175 -0.026657 -0.034996 12 C -0.197535 0.452509 0.328345 -0.028932 0.006403 -0.076319 13 C 5.282009 -0.028777 0.006396 0.452189 0.328435 -0.076487 14 C -0.028777 5.089206 -0.050693 -0.057338 -0.000963 0.527671 15 H 0.006396 -0.050693 0.482316 -0.000957 -0.000069 0.004412 16 C 0.452189 -0.057338 -0.000957 5.089573 -0.050847 0.527796 17 H 0.328435 -0.000963 -0.000069 -0.050847 0.482892 0.004436 18 C -0.076487 0.527671 0.004412 0.527796 0.004436 5.005512 19 H 0.000806 0.312888 0.001973 0.004621 0.000004 -0.018143 20 H -0.018042 0.004621 0.000004 0.312975 0.001965 -0.018123 21 H 0.004183 -0.024614 -0.000068 -0.024621 -0.000068 0.324393 19 20 21 1 Ag 0.002386 0.002379 0.000368 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003476 0.003464 -0.000182 12 C -0.018046 0.000808 0.004171 13 C 0.000806 -0.018042 0.004183 14 C 0.312888 0.004621 -0.024614 15 H 0.001973 0.000004 -0.000068 16 C 0.004621 0.312975 -0.024621 17 H 0.000004 0.001965 -0.000068 18 C -0.018143 -0.018123 0.324393 19 H 0.473466 -0.000076 -0.001649 20 H -0.000076 0.473280 -0.001647 21 H -0.001649 -0.001647 0.476903 Mulliken atomic charges: 1 1 Ag -0.084417 2 Ag -0.249661 3 Ag 0.025908 4 Ag 0.024993 5 Ag 0.024444 6 Ag 0.022240 7 Ag 0.023053 8 Ag 0.022425 9 Ag 0.022234 10 Ag 0.025118 11 N -0.118011 12 C -0.212319 13 C -0.212249 14 C -0.178831 15 H 0.245389 16 C -0.178961 17 H 0.244936 18 C -0.166444 19 H 0.238583 20 H 0.238680 21 H 0.242890 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084417 2 Ag -0.249661 3 Ag 0.025908 4 Ag 0.024993 5 Ag 0.024444 6 Ag 0.022240 7 Ag 0.023053 8 Ag 0.022425 9 Ag 0.022234 10 Ag 0.025118 11 N -0.118011 12 C 0.033070 13 C 0.032688 14 C 0.059752 15 H 0.000000 16 C 0.059719 17 H 0.000000 18 C 0.076446 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.8821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6207 Y= -0.0009 Z= -0.0010 Tot= 9.6207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9055 YY= -226.3599 ZZ= -236.6837 XY= 0.0481 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0776 YY= -11.3769 ZZ= -21.7007 XY= 0.0481 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.8553 YYY= 0.0334 ZZZ= 0.0583 XYY= 64.5676 XXY= -0.0004 XXZ= -0.0051 XZZ= 135.7784 YZZ= 0.0264 YYZ= 0.0096 XYZ= -0.1866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.4671 YYYY= -2406.1346 ZZZZ= -2207.0471 XXXY= 1.1636 XXXZ= 0.8226 YYYX= -0.1237 YYYZ= -0.0374 ZZZX= -0.3239 ZZZY= -0.2147 XXYY= -2540.4750 XXZZ= -3001.1492 YYZZ= -782.6767 XXYZ= 1.2815 YYXZ= -0.0293 ZZXY= -0.1287 N-N= 3.261293285632D+03 E-N=-1.023208002377D+04 KE= 7.865527052644D+02 Exact polarizability: 707.298 -0.071 410.397 -0.052 0.070 377.527 Approx polarizability:1513.025 -0.0931091.815 -0.054 0.1821004.292 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Nov 8 07:38:50 2008, MaxMem= 1009254400 cpu: 31.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 13 IXYZ=2 IStep= 1. Leave Link 106 at Sat Nov 8 07:38:51 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2557285958 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Nov 8 07:38:51 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sat Nov 8 07:38:58 2008, MaxMem= 1009254400 cpu: 248.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Nov 8 07:38:58 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Nov 8 07:38:59 2008, MaxMem= 1009254400 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564496928 DIIS: error= 3.06D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564496928 IErMin= 1 ErrMin= 3.06D-05 ErrMax= 3.06D-05 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 3.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.13D-06 MaxDP=2.44D-04 OVMax= 1.98D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.12D-06 CP: 1.00D+00 E= -1706.29564549182 Delta-E= -0.000000522537 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564549182 IErMin= 1 ErrMin= 3.06D-05 ErrMax= 3.47D-05 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 3.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D+00 0.720D+00 Coeff: 0.280D+00 0.720D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=2.51D-04 DE=-5.23D-07 OVMax= 2.19D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 9.82D-01 E= -1706.29564542608 Delta-E= 0.000000065741 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564549182 IErMin= 1 ErrMin= 3.06D-05 ErrMax= 4.79D-05 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.558D+00 0.461D+00 Coeff: -0.188D-01 0.558D+00 0.461D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=1.49D-04 DE= 6.57D-08 OVMax= 1.46D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.48D-07 CP: 1.00D+00 1.01D+00 2.94D-01 E= -1706.29564558736 Delta-E= -0.000000161287 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564558736 IErMin= 4 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 4.54D-09 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-01 0.336D+00 0.304D+00 0.376D+00 Coeff: -0.162D-01 0.336D+00 0.304D+00 0.376D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.37D-07 MaxDP=2.83D-05 DE=-1.61D-07 OVMax= 5.31D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.18D-07 CP: 1.00D+00 1.01D+00 4.16D-01 3.72D-01 E= -1706.29564559508 Delta-E= -0.000000007719 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564559508 IErMin= 5 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 3.63D-10 BMatP= 4.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-02 0.739D-01 0.876D-01 0.225D+00 0.619D+00 Coeff: -0.541D-02 0.739D-01 0.876D-01 0.225D+00 0.619D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=1.17D-05 DE=-7.72D-09 OVMax= 1.74D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.01D+00 4.07D-01 5.56D-01 5.24D-01 E= -1706.29564559806 Delta-E= -0.000000002979 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564559806 IErMin= 5 ErrMin= 1.16D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 3.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-02 0.262D-03 0.166D-01 0.108D+00 0.453D+00 0.424D+00 Coeff: -0.155D-02 0.262D-03 0.166D-01 0.108D+00 0.453D+00 0.424D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.15D-08 MaxDP=4.43D-06 DE=-2.98D-09 OVMax= 6.62D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.95D-08 CP: 1.00D+00 1.01D+00 4.14D-01 5.05D-01 6.96D-01 CP: 5.72D-01 E= -1706.29564559998 Delta-E= -0.000000001924 Rises=F Damp=F DIIS: error= 8.96D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564559998 IErMin= 7 ErrMin= 8.96D-08 ErrMax= 8.96D-08 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.660D-02-0.366D-02 0.150D-01 0.668D-01 0.996D-01 Coeff-Com: 0.829D+00 Coeff: 0.119D-03-0.660D-02-0.366D-02 0.150D-01 0.668D-01 0.996D-01 Coeff: 0.829D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=5.85D-07 DE=-1.92D-09 OVMax= 1.76D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.62D-09 CP: 1.00D+00 1.01D+00 4.12D-01 5.20D-01 6.94D-01 CP: 5.83D-01 9.27D-01 E= -1706.29564559757 Delta-E= 0.000000002416 Rises=F Damp=F DIIS: error= 3.59D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564559998 IErMin= 8 ErrMin= 3.59D-08 ErrMax= 3.59D-08 EMaxC= 1.00D-01 BMatC= 2.20D-13 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-03-0.292D-02-0.287D-02-0.365D-02-0.533D-02 0.585D-02 Coeff-Com: 0.346D+00 0.662D+00 Coeff: 0.176D-03-0.292D-02-0.287D-02-0.365D-02-0.533D-02 0.585D-02 Coeff: 0.346D+00 0.662D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.42D-09 MaxDP=2.51D-07 DE= 2.42D-09 OVMax= 5.07D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 3.34D-09 CP: 1.00D+00 1.01D+00 4.12D-01 5.18D-01 7.03D-01 CP: 5.82D-01 9.87D-01 8.20D-01 E= -1706.29564560293 Delta-E= -0.000000005364 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29564560293 IErMin= 9 ErrMin= 1.78D-08 ErrMax= 1.78D-08 EMaxC= 1.00D-01 BMatC= 4.63D-14 BMatP= 2.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.786D-04-0.841D-03-0.111D-02-0.365D-02-0.101D-01-0.578D-02 Coeff-Com: 0.974D-01 0.382D+00 0.542D+00 Coeff: 0.786D-04-0.841D-03-0.111D-02-0.365D-02-0.101D-01-0.578D-02 Coeff: 0.974D-01 0.382D+00 0.542D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.23D-09 MaxDP=7.37D-08 DE=-5.36D-09 OVMax= 2.09D-07 SCF Done: E(RB+HF-LYP) = -1706.29564560 A.U. after 9 cycles Convg = 0.2232D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865502380888D+02 PE=-1.023200508688D+04 EE= 4.477903474591D+03 Leave Link 502 at Sat Nov 8 07:39:27 2008, MaxMem= 1009254400 cpu: 1116.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12033953D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44878807D-01 Leave Link 801 at Sat Nov 8 07:39:27 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.60D+00 Max=1.00D+03 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.11D+02 Max=1.43D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.76D+02 Max=2.75D+04 LinEq1: Iter= 3 NonCon= 21 RMS=6.94D+03 Max=9.41D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.16D+04 Max=3.14D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.62D+04 Max=5.41D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.15D+05 Max=1.27D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.81D+05 Max=2.30D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.28D+05 Max=1.11D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.78D+05 Max=3.34D+07 LinEq1: Iter= 10 NonCon= 21 RMS=9.49D+05 Max=1.09D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.99D+06 Max=5.11D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.16D+07 Max=1.08D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.43D+07 Max=2.51D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.93D+07 Max=3.75D+09 LinEq1: Iter= 15 NonCon= 21 RMS=1.10D+08 Max=1.63D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.88D+08 Max=3.42D+10 LinEq1: Iter= 17 NonCon= 21 RMS=5.83D+08 Max=4.59D+10 LinEq1: Iter= 18 NonCon= 21 RMS=9.94D+08 Max=9.70D+10 LinEq1: Iter= 19 NonCon= 21 RMS=2.43D+09 Max=3.79D+11 LinEq1: Iter= 20 NonCon= 21 RMS=6.08D+09 Max=4.72D+11 LinEq1: Iter= 21 NonCon= 21 RMS=8.33D+09 Max=8.14D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.28D+09 Max=3.87D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.84D+09 Max=6.73D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.13D+10 Max=1.31D+12 LinEq1: Iter= 25 NonCon= 21 RMS=8.17D+09 Max=9.39D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.75D+09 Max=3.19D+11 LinEq1: Iter= 27 NonCon= 21 RMS=3.75D+09 Max=3.14D+11 LinEq1: Iter= 28 NonCon= 21 RMS=3.08D+09 Max=2.14D+11 LinEq1: Iter= 29 NonCon= 20 RMS=2.74D+09 Max=3.93D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.56D+09 Max=2.50D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.63D+09 Max=1.88D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.56D+09 Max=8.63D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.18D+09 Max=7.84D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.19D+09 Max=9.52D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.70D+08 Max=7.93D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.96D+08 Max=1.01D+11 LinEq1: Iter= 37 NonCon= 18 RMS=8.10D+08 Max=6.07D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.08D+08 Max=2.12D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.17D+08 Max=2.14D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.50D+08 Max=2.68D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.19D+08 Max=2.19D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.48D+08 Max=1.33D+10 LinEq1: Iter= 43 NonCon= 18 RMS=1.02D+08 Max=6.57D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.97D+07 Max=6.47D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.12D+07 Max=3.90D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.83D+07 Max=2.73D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.16D+07 Max=2.17D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.42D+07 Max=1.23D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.21D+07 Max=1.28D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.19D+06 Max=4.82D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.28D+06 Max=4.73D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.64D+06 Max=3.49D+08 LinEq1: Iter= 53 NonCon= 14 RMS=3.00D+06 Max=3.10D+08 LinEq1: Iter= 54 NonCon= 13 RMS=2.37D+06 Max=1.21D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.35D+06 Max=8.25D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.76D+05 Max=5.54D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.96D+05 Max=2.24D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.28D+05 Max=1.36D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.42D+05 Max=9.08D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.27D+05 Max=7.65D+06 LinEq1: Iter= 61 NonCon= 9 RMS=7.20D+04 Max=3.07D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.30D+04 Max=2.52D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.50D+04 Max=2.33D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.97D+04 Max=1.74D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.79D+04 Max=2.24D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.08D+04 Max=7.23D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.68D+03 Max=4.24D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.41D+03 Max=3.18D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.23D+03 Max=2.60D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.30D+03 Max=1.17D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.65D+02 Max=5.76D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.75D+02 Max=5.41D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.51D+02 Max=2.29D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.82D+01 Max=5.25D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.63D+01 Max=1.90D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.70D+00 Max=7.18D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.83D+00 Max=2.22D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.73D+00 Max=1.13D+02 LinEq1: Iter= 79 NonCon= 9 RMS=8.94D-01 Max=8.18D+01 LinEq1: Iter= 80 NonCon= 9 RMS=3.29D-01 Max=2.54D+01 LinEq1: Iter= 81 NonCon= 9 RMS=2.03D-01 Max=1.38D+01 LinEq1: Iter= 82 NonCon= 9 RMS=7.61D-02 Max=4.86D+00 LinEq1: Iter= 83 NonCon= 9 RMS=2.42D-02 Max=1.10D+00 LinEq1: Iter= 84 NonCon= 9 RMS=1.23D-02 Max=1.06D+00 LinEq1: Iter= 85 NonCon= 6 RMS=3.79D-03 Max=1.68D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.89D-04 Max=6.12D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.72D-04 Max=3.16D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.73D-05 Max=5.83D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.66D-05 Max=1.67D-03 LinEq1: Iter= 90 NonCon= 6 RMS=9.89D-06 Max=6.08D-04 LinEq1: Iter= 91 NonCon= 6 RMS=3.88D-06 Max=2.83D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.26D-06 Max=7.39D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.49D-07 Max=4.05D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.73D-07 Max=1.27D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.45D-08 Max=4.58D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.50D-08 Max=2.91D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.50D-08 Max=9.47D-07 LinEq1: Iter= 98 NonCon= 3 RMS=5.99D-09 Max=3.80D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.08D-09 Max=2.17D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.01D-09 Max=5.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707325D+03 2 -0.854766D-01 0.410405D+03 3 -0.518728D-01 0.697579D-01 0.377537D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853867D+03 2 -0.126640D+00 0.452907D+03 3 -0.678925D-01 0.663625D-01 0.419286D+03 Isotropic polarizability for W= 0.058042 575.35 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979653D+03 2 -0.169914D+00 0.483361D+03 3 -0.966122D-01 0.629767D-01 0.449310D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152128D+04 2 -0.551971D+00 0.541505D+03 3 -0.343037D+00 0.518356D-01 0.506891D+03 Isotropic polarizability for W= 0.088645 856.56 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267255D+05 2 0.106909D+02 0.860997D+03 3 0.632133D+01 0.797915D-01 0.818782D+03 Isotropic polarizability for W= 0.123144 -8348.59 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.195917D+03 2 0.265305D+01 0.252487D+04 3 0.117532D+01 0.682426D+00 0.191551D+04 Isotropic polarizability for W= 0.140195 1414.82 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644450D+03 2 0.262149D+01 -0.138379D+04 3 0.156111D-02 -0.140879D+01 -0.510730D+03 Isotropic polarizability for W= 0.154452 -846.32 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707325D+03-0.854766D-01-0.518728D-01 2-0.854766D-01 0.410405D+03 0.697579D-01 3-0.518728D-01 0.697579D-01 0.377537D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853867D+03-0.126640D+00-0.678925D-01 2-0.126640D+00 0.452907D+03 0.663625D-01 3-0.678925D-01 0.663625D-01 0.419286D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979653D+03-0.169914D+00-0.966122D-01 2-0.169914D+00 0.483361D+03 0.629767D-01 3-0.966122D-01 0.629767D-01 0.449310D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152128D+04-0.551971D+00-0.343037D+00 2-0.551971D+00 0.541505D+03 0.518356D-01 3-0.343037D+00 0.518356D-01 0.506891D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267255D+05 0.106909D+02 0.632133D+01 2 0.106909D+02 0.860997D+03 0.797915D-01 3 0.632133D+01 0.797915D-01 0.818782D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.195917D+03 0.265305D+01 0.117532D+01 2 0.265305D+01 0.252487D+04 0.682426D+00 3 0.117532D+01 0.682426D+00 0.191551D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644450D+03 0.262149D+01 0.156111D-02 2 0.262149D+01-0.138379D+04-0.140879D+01 3 0.156111D-02-0.140879D+01-0.510730D+03 Leave Link 1002 at Sat Nov 8 08:57:44 2008, MaxMem= 1009254400 cpu: 222499.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37984 -10.26558 -10.26557 -10.24992 -10.24092 Alpha occ. eigenvalues -- -10.24090 -3.60219 -3.60204 -3.60204 -3.60188 Alpha occ. eigenvalues -- -3.60171 -3.60165 -3.60150 -3.60143 -3.58409 Alpha occ. eigenvalues -- -3.57530 -2.24283 -2.24224 -2.24224 -2.24223 Alpha occ. eigenvalues -- -2.24214 -2.24176 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24027 -2.23994 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23899 -2.23895 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23853 -2.23842 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98535 -0.84013 -0.80083 -0.66783 Alpha occ. eigenvalues -- -0.66357 -0.56441 -0.51692 -0.50581 -0.46919 Alpha occ. eigenvalues -- -0.44384 -0.43221 -0.40202 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36562 -0.36447 -0.36191 -0.36002 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35493 -0.35489 -0.35439 -0.35392 Alpha occ. eigenvalues -- -0.35119 -0.35110 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33416 -0.33268 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32917 -0.32823 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32376 -0.32132 -0.31727 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30898 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30046 -0.29908 -0.29902 -0.29641 -0.29469 Alpha occ. eigenvalues -- -0.29361 -0.29355 -0.29298 -0.29038 -0.28949 Alpha occ. eigenvalues -- -0.28923 -0.27572 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13403 Alpha virt. eigenvalues -- -0.08915 -0.08869 -0.07545 -0.07513 -0.06710 Alpha virt. eigenvalues -- -0.05166 -0.04811 -0.02843 -0.00891 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01758 0.01999 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05844 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06418 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09584 0.09779 0.09938 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10943 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12160 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13652 0.13682 0.15778 0.16215 0.16768 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21550 Alpha virt. eigenvalues -- 0.21672 0.21766 0.23986 0.24622 0.25630 Alpha virt. eigenvalues -- 0.25763 0.26111 0.27194 0.27485 0.28517 Alpha virt. eigenvalues -- 0.28702 0.30053 0.30095 0.30796 0.31647 Alpha virt. eigenvalues -- 0.32061 0.32974 0.34498 0.34794 0.35371 Alpha virt. eigenvalues -- 0.36585 0.37023 0.37685 0.38968 0.40923 Alpha virt. eigenvalues -- 0.42065 0.43033 0.44329 0.45500 0.47360 Alpha virt. eigenvalues -- 0.53073 0.54774 0.55201 0.56759 0.56989 Alpha virt. eigenvalues -- 0.57156 0.57402 0.57995 0.58717 0.58771 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62717 0.63452 0.66775 Alpha virt. eigenvalues -- 0.67063 0.67368 0.67414 0.67470 0.67743 Alpha virt. eigenvalues -- 0.67890 0.68704 0.71424 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74234 0.74251 0.74977 0.76637 Alpha virt. eigenvalues -- 0.76655 0.76729 0.79801 0.82918 0.86139 Alpha virt. eigenvalues -- 0.88185 0.89606 0.89610 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92936 0.94184 0.94374 0.94879 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03044 1.04124 1.04562 Alpha virt. eigenvalues -- 1.06305 1.06547 1.08507 1.08758 1.08958 Alpha virt. eigenvalues -- 1.09593 1.12235 1.12388 1.12991 1.13213 Alpha virt. eigenvalues -- 1.13332 1.14224 1.19722 1.20959 1.21204 Alpha virt. eigenvalues -- 1.38333 1.45151 1.51881 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67142 1.82797 1.83370 2.60516 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42022 3.92833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658701 -0.008756 -0.001485 -0.001606 0.002792 0.089896 2 Ag -0.008756 18.957063 0.086078 0.085714 0.075606 -0.005530 3 Ag -0.001485 0.086078 18.628676 0.016835 0.051499 0.057891 4 Ag -0.001606 0.085714 0.016835 18.629537 0.051906 0.012732 5 Ag 0.002792 0.075606 0.051499 0.051906 18.628249 0.061011 6 Ag 0.089896 -0.005530 0.057891 0.012732 0.061011 18.632556 7 Ag 0.090139 -0.005407 0.012761 0.057703 0.060758 0.047971 8 Ag 0.089841 -0.005430 0.012760 0.057961 0.013084 0.017430 9 Ag 0.089883 -0.005655 0.057854 0.012715 0.013070 0.056959 10 Ag 0.002827 0.075973 0.051307 0.051608 0.018044 0.013091 11 N 0.055523 0.000022 0.000364 0.000376 -0.000586 -0.004424 12 C -0.002402 0.000002 -0.000060 -0.000124 0.000049 -0.002530 13 C -0.002252 0.000002 -0.000124 -0.000060 0.000047 0.002227 14 C -0.002409 0.000000 0.000000 0.000062 -0.000022 -0.000631 15 H 0.012408 -0.000001 -0.000021 -0.000298 0.000050 0.001941 16 C -0.002402 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012312 -0.000001 -0.000294 -0.000022 0.000048 -0.003255 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002382 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090139 0.089841 0.089883 0.002827 0.055523 -0.002402 2 Ag -0.005407 -0.005430 -0.005655 0.075973 0.000022 0.000002 3 Ag 0.012761 0.012760 0.057854 0.051307 0.000364 -0.000060 4 Ag 0.057703 0.057961 0.012715 0.051608 0.000376 -0.000124 5 Ag 0.060758 0.013084 0.013070 0.018044 -0.000586 0.000049 6 Ag 0.047971 0.017430 0.056959 0.013091 -0.004424 -0.002530 7 Ag 18.631986 0.056638 0.017360 0.013106 -0.004458 0.002284 8 Ag 0.056638 18.632279 0.048193 0.060832 -0.004312 0.002211 9 Ag 0.017360 0.048193 18.632827 0.060848 -0.004534 -0.002541 10 Ag 0.013106 0.060832 0.060848 18.627711 -0.000587 0.000047 11 N -0.004458 -0.004312 -0.004534 -0.000587 6.326447 0.461881 12 C 0.002284 0.002211 -0.002541 0.000047 0.461881 5.280676 13 C -0.002557 -0.002540 0.002282 0.000048 0.461925 -0.196662 14 C 0.000665 0.000682 -0.000636 -0.000021 -0.043305 0.452282 15 H -0.003249 -0.003285 0.001951 0.000047 -0.026649 0.328447 16 C -0.000632 -0.000618 0.000656 -0.000022 -0.043480 -0.028644 17 H 0.001947 0.001921 -0.003219 0.000051 -0.026570 0.006370 18 C 0.000010 0.000007 0.000011 0.000000 -0.035062 -0.076336 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018071 20 H 0.000152 0.000150 -0.000291 0.000001 0.003490 0.000807 21 H -0.000014 -0.000013 -0.000014 0.000000 -0.000182 0.004178 13 14 15 16 17 18 1 Ag -0.002252 -0.002409 0.012408 -0.002402 0.012312 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000294 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000050 -0.000022 0.000048 0.000000 6 Ag 0.002227 -0.000631 0.001941 0.000670 -0.003255 0.000010 7 Ag -0.002557 0.000665 -0.003249 -0.000632 0.001947 0.000010 8 Ag -0.002540 0.000682 -0.003285 -0.000618 0.001921 0.000007 9 Ag 0.002282 -0.000636 0.001951 0.000656 -0.003219 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000051 0.000000 11 N 0.461925 -0.043305 -0.026649 -0.043480 -0.026570 -0.035062 12 C -0.196662 0.452282 0.328447 -0.028644 0.006370 -0.076336 13 C 5.280571 -0.028782 0.006373 0.452668 0.328366 -0.076206 14 C -0.028782 5.089210 -0.050679 -0.057372 -0.000954 0.527831 15 H 0.006373 -0.050679 0.482258 -0.000960 -0.000069 0.004417 16 C 0.452668 -0.057372 -0.000960 5.088724 -0.050510 0.527708 17 H 0.328366 -0.000954 -0.000069 -0.050510 0.481788 0.004397 18 C -0.076206 0.527831 0.004417 0.527708 0.004397 5.005295 19 H 0.000808 0.312896 0.001971 0.004627 0.000004 -0.018150 20 H -0.018072 0.004627 0.000004 0.312787 0.001980 -0.018158 21 H 0.004170 -0.024621 -0.000068 -0.024604 -0.000068 0.324388 19 20 21 1 Ag 0.002386 0.002382 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000013 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003490 -0.000182 12 C -0.018071 0.000807 0.004178 13 C 0.000808 -0.018072 0.004170 14 C 0.312896 0.004627 -0.024621 15 H 0.001971 0.000004 -0.000068 16 C 0.004627 0.312787 -0.024604 17 H 0.000004 0.001980 -0.000068 18 C -0.018150 -0.018158 0.324388 19 H 0.473488 -0.000076 -0.001646 20 H -0.000076 0.473699 -0.001647 21 H -0.001646 -0.001647 0.476901 Mulliken atomic charges: 1 1 Ag -0.084399 2 Ag -0.249680 3 Ag 0.025911 4 Ag 0.024974 5 Ag 0.024415 6 Ag 0.022138 7 Ag 0.023128 8 Ag 0.022499 9 Ag 0.022130 10 Ag 0.025089 11 N -0.119357 12 C -0.211865 13 C -0.212232 14 C -0.178824 15 H 0.245411 16 C -0.178636 17 H 0.245778 18 C -0.166412 19 H 0.238577 20 H 0.238466 21 H 0.242888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084399 2 Ag -0.249680 3 Ag 0.025911 4 Ag 0.024974 5 Ag 0.024415 6 Ag 0.022138 7 Ag 0.023128 8 Ag 0.022499 9 Ag 0.022130 10 Ag 0.025089 11 N -0.119357 12 C 0.033546 13 C 0.033546 14 C 0.059753 15 H 0.000000 16 C 0.059830 17 H 0.000000 18 C 0.076476 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6245 Y= -0.0026 Z= -0.0010 Tot= 9.6245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8939 YY= -226.3498 ZZ= -236.6880 XY= 0.0551 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0833 YY= -11.3726 ZZ= -21.7107 XY= 0.0551 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9807 YYY= 0.0478 ZZZ= 0.0583 XYY= 64.5040 XXY= 0.0015 XXZ= -0.0052 XZZ= 135.7859 YZZ= 0.0385 YYZ= 0.0095 XYZ= -0.1868 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10466.9281 YYYY= -2406.2141 ZZZZ= -2207.0784 XXXY= 0.7752 XXXZ= 0.8224 YYYX= -0.2291 YYYZ= -0.0373 ZZZX= -0.3239 ZZZY= -0.2147 XXYY= -2540.2286 XXZZ= -3001.2092 YYZZ= -782.7027 XXYZ= 1.2826 YYXZ= -0.0290 ZZXY= -0.1945 N-N= 3.261255728596D+03 E-N=-1.023200507944D+04 KE= 7.865502380888D+02 Exact polarizability: 707.325 -0.085 410.405 -0.052 0.070 377.537 Approx polarizability:1513.026 -0.1521091.897 -0.054 0.1821004.317 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Nov 8 08:57:45 2008, MaxMem= 1009254400 cpu: 37.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 13 IXYZ=2 IStep= 2. Leave Link 106 at Sat Nov 8 08:57:46 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745444675 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Nov 8 08:57:46 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sat Nov 8 08:57:54 2008, MaxMem= 1009254400 cpu: 283.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Nov 8 08:57:54 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Nov 8 08:57:55 2008, MaxMem= 1009254400 cpu: 13.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564603474 DIIS: error= 3.60D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564603474 IErMin= 1 ErrMin= 3.60D-05 ErrMax= 3.60D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=2.43D-04 OVMax= 1.45D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.73D-06 CP: 1.00D+00 E= -1706.29564646716 Delta-E= -0.000000432421 Rises=F Damp=F DIIS: error= 3.71D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564646716 IErMin= 2 ErrMin= 3.71D-06 ErrMax= 3.71D-06 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-01 0.108D+01 Coeff: -0.814D-01 0.108D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.18D-07 MaxDP=2.48D-05 DE=-4.32D-07 OVMax= 2.77D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.28D-07 CP: 1.00D+00 1.06D+00 E= -1706.29564647109 Delta-E= -0.000000003927 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564647109 IErMin= 3 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-01 0.390D+00 0.642D+00 Coeff: -0.320D-01 0.390D+00 0.642D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=6.68D-06 DE=-3.93D-09 OVMax= 2.76D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.47D-07 CP: 1.00D+00 1.06D+00 6.47D-01 E= -1706.29564647094 Delta-E= 0.000000000150 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.29564647109 IErMin= 3 ErrMin= 1.78D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 4.70D-10 BMatP= 3.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.121D+00 0.518D+00 0.372D+00 Coeff: -0.111D-01 0.121D+00 0.518D+00 0.372D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=4.20D-06 DE= 1.50D-10 OVMax= 1.62D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.99D-08 CP: 1.00D+00 1.06D+00 7.69D-01 4.43D-01 E= -1706.29564647191 Delta-E= -0.000000000970 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564647191 IErMin= 5 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 7.67D-12 BMatP= 3.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02 0.120D-01 0.185D+00 0.166D+00 0.639D+00 Coeff: -0.154D-02 0.120D-01 0.185D+00 0.166D+00 0.639D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=1.09D-06 DE=-9.70D-10 OVMax= 3.15D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.30D-08 CP: 1.00D+00 1.06D+00 8.00D-01 4.41D-01 7.23D-01 E= -1706.29564647195 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 6.03D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564647195 IErMin= 6 ErrMin= 6.03D-08 ErrMax= 6.03D-08 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 7.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-03-0.789D-02 0.440D-01 0.597D-01 0.342D+00 0.562D+00 Coeff: 0.447D-03-0.789D-02 0.440D-01 0.597D-01 0.342D+00 0.562D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=3.71D-07 DE=-4.27D-11 OVMax= 4.35D-07 Cycle 7 Pass 1 IDiag 1: RMSU= 6.24D-09 CP: 1.00D+00 1.06D+00 8.00D-01 4.58D-01 7.66D-01 CP: 7.06D-01 E= -1706.29564647167 Delta-E= 0.000000000280 Rises=F Damp=F DIIS: error= 2.29D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29564647195 IErMin= 7 ErrMin= 2.29D-08 ErrMax= 2.29D-08 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 1.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.471D-03-0.645D-02 0.322D-02 0.168D-01 0.127D+00 0.303D+00 Coeff-Com: 0.556D+00 Coeff: 0.471D-03-0.645D-02 0.322D-02 0.168D-01 0.127D+00 0.303D+00 Coeff: 0.556D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.08D-09 MaxDP=8.42D-08 DE= 2.80D-10 OVMax= 2.48D-07 SCF Done: E(RB+HF-LYP) = -1706.29564647 A.U. after 7 cycles Convg = 0.3076D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514699997D+02 PE=-1.023204263112D+04 EE= 4.477920970178D+03 Leave Link 502 at Sat Nov 8 08:58:15 2008, MaxMem= 1009254400 cpu: 841.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031902D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882878D-01 Leave Link 801 at Sat Nov 8 08:58:15 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.86D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.22D+03 Max=9.64D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.24D+05 Max=1.32D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.42D+05 Max=2.80D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.11D+05 Max=9.62D+07 LinEq1: Iter= 11 NonCon= 21 RMS=3.63D+06 Max=4.18D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.10D+07 Max=9.91D+08 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.44D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.82D+07 Max=1.08D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.25D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.18D+08 Max=4.54D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.15D+08 Max=8.33D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.13D+09 Max=6.88D+10 LinEq1: Iter= 20 NonCon= 21 RMS=2.53D+09 Max=3.76D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.08D+09 Max=6.44D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.10D+09 Max=3.76D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.60D+09 Max=6.44D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.12D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.11D+09 Max=2.55D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.03D+09 Max=1.23D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.09D+09 Max=2.87D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.10D+09 Max=2.05D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.36D+09 Max=1.73D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.45D+09 Max=9.05D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.67D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.15D+09 Max=9.79D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.73D+08 Max=7.22D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.79D+08 Max=9.67D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.86D+08 Max=5.86D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.90D+08 Max=2.04D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.09D+08 Max=2.10D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.12D+08 Max=2.04D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.96D+08 Max=1.98D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.46D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.70D+07 Max=6.23D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.92D+07 Max=6.63D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.96D+07 Max=3.83D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.76D+07 Max=2.71D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.05D+07 Max=2.04D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.48D+07 Max=1.27D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.22D+07 Max=1.30D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.47D+06 Max=5.53D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.84D+06 Max=3.89D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.29D+06 Max=2.76D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.94D+06 Max=3.75D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.26D+06 Max=1.23D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.78D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.50D+05 Max=5.24D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.87D+05 Max=2.02D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.19D+05 Max=1.35D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.43D+05 Max=8.69D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.28D+05 Max=8.19D+06 LinEq1: Iter= 61 NonCon= 9 RMS=7.25D+04 Max=3.02D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.89D+04 Max=3.42D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.74D+04 Max=2.08D+06 LinEq1: Iter= 64 NonCon= 9 RMS=3.06D+04 Max=2.32D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.75D+04 Max=2.11D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.07D+04 Max=6.76D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.50D+03 Max=3.79D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.38D+03 Max=3.45D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.27D+03 Max=2.54D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.26D+03 Max=1.17D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.38D+02 Max=5.80D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.62D+02 Max=5.28D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.43D+02 Max=2.18D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.34D+01 Max=5.10D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.40D+01 Max=1.93D+03 LinEq1: Iter= 76 NonCon= 9 RMS=8.98D+00 Max=7.34D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.42D+00 Max=2.25D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.53D+00 Max=1.17D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.55D-01 Max=3.58D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.92D-01 Max=2.01D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.57D-01 Max=8.59D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.53D-02 Max=2.83D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.62D-02 Max=1.36D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.44D-03 Max=9.10D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.15D-03 Max=2.84D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.20D-04 Max=5.65D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.61D-04 Max=2.88D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.34D-05 Max=6.67D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.58D-05 Max=1.55D-03 LinEq1: Iter= 90 NonCon= 6 RMS=9.51D-06 Max=6.47D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.03D-06 Max=2.92D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.24D-06 Max=7.33D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.85D-07 Max=4.76D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.88D-07 Max=1.22D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.49D-08 Max=5.18D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.33D-08 Max=3.01D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.56D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.23D-09 Max=3.42D-07 LinEq1: Iter= 99 NonCon= 1 RMS=2.04D-09 Max=1.33D-07 LinEq1: Iter=100 NonCon= 0 RMS=8.03D-10 Max=5.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707312D+03 2 -0.782651D-01 0.410401D+03 3 -0.470229D-01 0.676552D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853852D+03 2 -0.117243D+00 0.452902D+03 3 -0.601623D-01 0.645445D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.157242D+00 0.483354D+03 3 -0.881241D-01 0.614178D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510749D+00 0.541494D+03 3 -0.328405D+00 0.508109D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268007D+05 2 0.109637D+02 0.860937D+03 3 0.620521D+01 0.870853D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.70 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.260038D+01 0.252299D+04 3 0.113369D+01 0.101554D+01 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.58 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644938D+03 2 0.263153D+01 -0.138734D+04 3 0.149254D+00 -0.192627D+01 -0.512978D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707312D+03-0.782651D-01-0.470229D-01 2-0.782651D-01 0.410401D+03 0.676552D-01 3-0.470229D-01 0.676552D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853852D+03-0.117243D+00-0.601623D-01 2-0.117243D+00 0.452902D+03 0.645445D-01 3-0.601623D-01 0.645445D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.157242D+00-0.881241D-01 2-0.157242D+00 0.483354D+03 0.614178D-01 3-0.881241D-01 0.614178D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510749D+00-0.328405D+00 2-0.510749D+00 0.541494D+03 0.508109D-01 3-0.328405D+00 0.508109D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268007D+05 0.109637D+02 0.620521D+01 2 0.109637D+02 0.860937D+03 0.870853D-01 3 0.620521D+01 0.870853D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.260038D+01 0.113369D+01 2 0.260038D+01 0.252299D+04 0.101554D+01 3 0.113369D+01 0.101554D+01 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644938D+03 0.263153D+01 0.149254D+00 2 0.263153D+01-0.138734D+04-0.192627D+01 3 0.149254D+00-0.192627D+01-0.512978D+03 Leave Link 1002 at Sat Nov 8 10:24:53 2008, MaxMem= 1009254400 cpu: 247922.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37029 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47382 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67470 0.67745 Alpha virt. eigenvalues -- 0.67889 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76641 Alpha virt. eigenvalues -- 0.76655 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06545 1.08507 1.08748 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002794 0.089877 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075607 -0.005516 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051501 0.057888 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051901 0.012732 5 Ag 0.002794 0.075607 0.051501 0.051901 18.628244 0.061004 6 Ag 0.089877 -0.005516 0.057888 0.012732 0.061004 18.632518 7 Ag 0.090147 -0.005413 0.012759 0.057709 0.060762 0.047966 8 Ag 0.089847 -0.005442 0.012757 0.057964 0.013085 0.017424 9 Ag 0.089873 -0.005646 0.057851 0.012714 0.013067 0.056945 10 Ag 0.002829 0.075966 0.051307 0.051602 0.018042 0.013092 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004411 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000050 0.001940 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012334 -0.000001 -0.000295 -0.000022 0.000048 -0.003259 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090147 0.089847 0.089873 0.002829 0.055469 -0.002352 2 Ag -0.005413 -0.005442 -0.005646 0.075966 0.000022 0.000002 3 Ag 0.012759 0.012757 0.057851 0.051307 0.000365 -0.000060 4 Ag 0.057709 0.057964 0.012714 0.051602 0.000376 -0.000124 5 Ag 0.060762 0.013085 0.013067 0.018042 -0.000586 0.000049 6 Ag 0.047966 0.017424 0.056945 0.013092 -0.004411 -0.002533 7 Ag 18.632010 0.056657 0.017361 0.013108 -0.004460 0.002288 8 Ag 0.056657 18.632297 0.048197 0.060838 -0.004333 0.002214 9 Ag 0.017361 0.048197 18.632800 0.060846 -0.004523 -0.002546 10 Ag 0.013108 0.060838 0.060846 18.627700 -0.000588 0.000047 11 N -0.004460 -0.004333 -0.004523 -0.000588 6.325452 0.462009 12 C 0.002288 0.002214 -0.002546 0.000047 0.462009 5.281209 13 C -0.002558 -0.002538 0.002286 0.000048 0.462042 -0.197098 14 C 0.000666 0.000679 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003246 -0.003281 0.001951 0.000047 -0.026620 0.328396 16 C -0.000633 -0.000623 0.000657 -0.000022 -0.043327 -0.028788 17 H 0.001949 0.001926 -0.003220 0.000052 -0.026614 0.006387 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000292 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012334 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000050 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000630 0.001940 0.000670 -0.003259 0.000010 7 Ag -0.002558 0.000666 -0.003246 -0.000633 0.001949 0.000011 8 Ag -0.002538 0.000679 -0.003281 -0.000623 0.001926 0.000009 9 Ag 0.002286 -0.000635 0.001951 0.000657 -0.003220 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043327 -0.026614 -0.035029 12 C -0.197098 0.452396 0.328396 -0.028788 0.006387 -0.076327 13 C 5.281287 -0.028779 0.006385 0.452428 0.328401 -0.076346 14 C -0.028779 5.089207 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452428 -0.057355 -0.000958 5.089150 -0.050679 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050679 0.482343 0.004417 18 C -0.076346 0.527751 0.004414 0.527752 0.004417 5.005403 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001972 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000292 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001972 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024428 6 Ag 0.022206 7 Ag 0.023073 8 Ag 0.022479 9 Ag 0.022165 10 Ag 0.025105 11 N -0.118683 12 C -0.212093 13 C -0.212238 14 C -0.178828 15 H 0.245400 16 C -0.178800 17 H 0.245355 18 C -0.166428 19 H 0.238580 20 H 0.238573 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024428 6 Ag 0.022206 7 Ag 0.023073 8 Ag 0.022479 9 Ag 0.022165 10 Ag 0.025105 11 N -0.118683 12 C 0.033308 13 C 0.033117 14 C 0.059753 15 H 0.000000 16 C 0.059773 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0017 Z= -0.0011 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8997 YY= -226.3549 ZZ= -236.6858 XY= 0.0516 XZ= 0.0384 YZ= 0.0246 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3748 ZZ= -21.7057 XY= 0.0516 XZ= 0.0384 YZ= 0.0246 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9176 YYY= 0.0406 ZZZ= 0.0414 XYY= 64.5359 XXY= 0.0005 XXZ= -0.0158 XZZ= 135.7821 YZZ= 0.0324 YYZ= 0.0018 XYZ= -0.1943 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1990 YYYY= -2406.1745 ZZZZ= -2207.0624 XXXY= 0.9699 XXXZ= 0.9513 YYYX= -0.1766 YYYZ= -0.0114 ZZZX= -0.2204 ZZZY= -0.1934 XXYY= -2540.3522 XXZZ= -3001.1788 YYZZ= -782.6896 XXYZ= 1.3358 YYXZ= 0.0175 ZZXY= -0.1616 N-N= 3.261274544467D+03 E-N=-1.023204263061D+04 KE= 7.865514699997D+02 Exact polarizability: 707.312 -0.078 410.401 -0.047 0.068 377.532 Approx polarizability:1513.025 -0.1231091.856 -0.041 0.1691004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Nov 8 10:24:55 2008, MaxMem= 1009254400 cpu: 37.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 13 IXYZ=3 IStep= 1. Leave Link 106 at Sat Nov 8 10:24:55 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2744361701 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Nov 8 10:24:56 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sat Nov 8 10:25:03 2008, MaxMem= 1009254400 cpu: 283.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Nov 8 10:25:04 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Nov 8 10:25:04 2008, MaxMem= 1009254400 cpu: 11.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564604505 DIIS: error= 3.60D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564604505 IErMin= 1 ErrMin= 3.60D-05 ErrMax= 3.60D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=2.43D-04 OVMax= 1.45D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.73D-06 CP: 1.00D+00 E= -1706.29564647747 Delta-E= -0.000000432419 Rises=F Damp=F DIIS: error= 3.71D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564647747 IErMin= 2 ErrMin= 3.71D-06 ErrMax= 3.71D-06 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-01 0.108D+01 Coeff: -0.814D-01 0.108D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.19D-07 MaxDP=2.48D-05 DE=-4.32D-07 OVMax= 2.79D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.29D-07 CP: 1.00D+00 1.06D+00 E= -1706.29564648142 Delta-E= -0.000000003953 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564648142 IErMin= 3 ErrMin= 1.81D-06 ErrMax= 1.81D-06 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-01 0.396D+00 0.637D+00 Coeff: -0.324D-01 0.396D+00 0.637D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=6.67D-06 DE=-3.95D-09 OVMax= 2.79D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.49D-07 CP: 1.00D+00 1.06D+00 6.43D-01 E= -1706.29564648050 Delta-E= 0.000000000926 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.29564648142 IErMin= 3 ErrMin= 1.81D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 4.78D-10 BMatP= 3.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.121D+00 0.515D+00 0.375D+00 Coeff: -0.111D-01 0.121D+00 0.515D+00 0.375D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=4.41D-06 DE= 9.26D-10 OVMax= 1.62D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.01D-08 CP: 1.00D+00 1.06D+00 7.67D-01 4.44D-01 E= -1706.29564648179 Delta-E= -0.000000001291 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564648179 IErMin= 5 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 7.62D-12 BMatP= 3.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02 0.120D-01 0.184D+00 0.166D+00 0.639D+00 Coeff: -0.154D-02 0.120D-01 0.184D+00 0.166D+00 0.639D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.31D-08 MaxDP=1.13D-06 DE=-1.29D-09 OVMax= 3.18D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 1.00D+00 1.06D+00 7.97D-01 4.43D-01 7.21D-01 E= -1706.29564648164 Delta-E= 0.000000000147 Rises=F Damp=F DIIS: error= 6.05D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564648179 IErMin= 6 ErrMin= 6.05D-08 ErrMax= 6.05D-08 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 7.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-03-0.782D-02 0.444D-01 0.598D-01 0.344D+00 0.559D+00 Coeff: 0.439D-03-0.782D-02 0.444D-01 0.598D-01 0.344D+00 0.559D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=4.11D-07 DE= 1.47D-10 OVMax= 5.30D-07 Cycle 7 Pass 1 IDiag 1: RMSU= 6.86D-09 CP: 1.00D+00 1.06D+00 7.97D-01 4.59D-01 7.67D-01 CP: 6.90D-01 E= -1706.29564648290 Delta-E= -0.000000001258 Rises=F Damp=F DIIS: error= 2.20D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564648290 IErMin= 7 ErrMin= 2.20D-08 ErrMax= 2.20D-08 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 1.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-03-0.656D-02 0.424D-02 0.179D-01 0.135D+00 0.312D+00 Coeff-Com: 0.537D+00 Coeff: 0.476D-03-0.656D-02 0.424D-02 0.179D-01 0.135D+00 0.312D+00 Coeff: 0.537D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.39D-09 MaxDP=1.74D-07 DE=-1.26D-09 OVMax= 3.42D-07 SCF Done: E(RB+HF-LYP) = -1706.29564648 A.U. after 7 cycles Convg = 0.4388D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514636334D+02 PE=-1.023204241688D+04 EE= 4.477920870591D+03 Leave Link 502 at Sat Nov 8 10:25:27 2008, MaxMem= 1009254400 cpu: 856.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031891D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882854D-01 Leave Link 801 at Sat Nov 8 10:25:27 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.87D+02 Max=2.95D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.32D+03 Max=9.61D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.50D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.26D+05 Max=1.18D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.86D+05 Max=3.67D+07 LinEq1: Iter= 10 NonCon= 21 RMS=9.52D+05 Max=1.05D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.91D+06 Max=5.13D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.13D+07 Max=1.07D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.33D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.87D+07 Max=1.09D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.09D+08 Max=2.26D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.29D+08 Max=3.91D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.15D+08 Max=8.41D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.30D+09 Max=1.50D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.29D+09 Max=5.59D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.91D+09 Max=7.57D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.11D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.59D+09 Max=6.42D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.12D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.11D+09 Max=2.56D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.13D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 20 RMS=2.04D+09 Max=1.26D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.09D+09 Max=2.88D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.10D+09 Max=2.08D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.37D+09 Max=1.72D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.49D+09 Max=9.47D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.14D+09 Max=7.61D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.95D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.06D+08 Max=7.64D+10 LinEq1: Iter= 36 NonCon= 18 RMS=8.98D+08 Max=9.15D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.72D+08 Max=5.68D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.97D+08 Max=1.84D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.32D+08 Max=2.26D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.64D+08 Max=2.91D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.00D+08 Max=1.89D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.58D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.74D+07 Max=5.95D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.83D+07 Max=6.70D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.98D+07 Max=3.90D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.69D+07 Max=2.68D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.01D+07 Max=1.96D+09 LinEq1: Iter= 48 NonCon= 17 RMS=1.38D+07 Max=1.23D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.07D+07 Max=1.19D+09 LinEq1: Iter= 50 NonCon= 15 RMS=6.65D+06 Max=4.61D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.83D+06 Max=4.24D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.91D+06 Max=3.16D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.88D+06 Max=3.86D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.20D+06 Max=1.13D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.71D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.53D+05 Max=3.84D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.94D+05 Max=2.14D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.30D+05 Max=1.86D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.36D+05 Max=9.00D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.16D+05 Max=6.76D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.63D+04 Max=2.92D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.59D+04 Max=3.23D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.57D+04 Max=9.90D+05 LinEq1: Iter= 64 NonCon= 9 RMS=2.31D+04 Max=2.19D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.40D+04 Max=1.45D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.03D+04 Max=8.66D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.72D+03 Max=4.22D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.88D+03 Max=2.75D+05 LinEq1: Iter= 69 NonCon= 9 RMS=2.95D+03 Max=2.49D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.17D+03 Max=1.07D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.38D+02 Max=5.39D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.71D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.51D+02 Max=2.23D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.96D+01 Max=4.90D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.69D+01 Max=1.77D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.65D+00 Max=8.38D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.50D+00 Max=2.03D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.68D+00 Max=1.61D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.79D-01 Max=4.28D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.82D-01 Max=1.88D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.55D-01 Max=8.83D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.56D-02 Max=2.73D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.60D-02 Max=1.33D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.21D-03 Max=8.81D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.12D-03 Max=2.87D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.11D-04 Max=6.09D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.83D-04 Max=3.13D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.29D-05 Max=5.51D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.56D-05 Max=1.62D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.11D-05 Max=6.00D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.06D-06 Max=2.98D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.46D-06 Max=7.97D-05 LinEq1: Iter= 93 NonCon= 6 RMS=8.04D-07 Max=4.16D-05 LinEq1: Iter= 94 NonCon= 6 RMS=3.05D-07 Max=1.33D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.04D-07 Max=4.73D-06 LinEq1: Iter= 96 NonCon= 6 RMS=6.07D-08 Max=3.13D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.68D-08 Max=9.93D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.86D-09 Max=6.36D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.50D-09 Max=2.24D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.04D-09 Max=5.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707312D+03 2 -0.782729D-01 0.410401D+03 3 -0.566984D-01 0.718778D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.117247D+00 0.452902D+03 3 -0.755322D-01 0.681990D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.157180D+00 0.483354D+03 3 -0.105065D+00 0.645267D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510757D+00 0.541494D+03 3 -0.357803D+00 0.528016D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268003D+05 2 0.109615D+02 0.860938D+03 3 0.646688D+01 0.722532D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.55 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196195D+03 2 0.259909D+01 0.252301D+04 3 0.121576D+01 0.351183D+00 0.191397D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644935D+03 2 0.263052D+01 -0.138733D+04 3 -0.141250D+00 -0.897228D+00 -0.512968D+03 Isotropic polarizability for W= 0.154452 -848.41 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707312D+03-0.782729D-01-0.566984D-01 2-0.782729D-01 0.410401D+03 0.718778D-01 3-0.566984D-01 0.718778D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.117247D+00-0.755322D-01 2-0.117247D+00 0.452902D+03 0.681990D-01 3-0.755322D-01 0.681990D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.157180D+00-0.105065D+00 2-0.157180D+00 0.483354D+03 0.645267D-01 3-0.105065D+00 0.645267D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510757D+00-0.357803D+00 2-0.510757D+00 0.541494D+03 0.528016D-01 3-0.357803D+00 0.528016D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268003D+05 0.109615D+02 0.646688D+01 2 0.109615D+02 0.860938D+03 0.722532D-01 3 0.646688D+01 0.722532D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196195D+03 0.259909D+01 0.121576D+01 2 0.259909D+01 0.252301D+04 0.351183D+00 3 0.121576D+01 0.351183D+00 0.191397D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644935D+03 0.263052D+01-0.141250D+00 2 0.263052D+01-0.138733D+04-0.897228D+00 3-0.141250D+00-0.897228D+00-0.512968D+03 Leave Link 1002 at Sat Nov 8 11:46:14 2008, MaxMem= 1009254400 cpu: 239907.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38979 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67414 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74253 0.74976 0.76638 Alpha virt. eigenvalues -- 0.76658 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06546 1.08507 1.08748 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83370 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658799 -0.008757 -0.001491 -0.001594 0.002794 0.089887 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075599 -0.005522 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051499 0.057888 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051900 0.012731 5 Ag 0.002794 0.075599 0.051499 0.051900 18.628239 0.061010 6 Ag 0.089887 -0.005522 0.057888 0.012731 0.061010 18.632529 7 Ag 0.090144 -0.005419 0.012758 0.057707 0.060764 0.047975 8 Ag 0.089849 -0.005436 0.012758 0.057967 0.013087 0.017431 9 Ag 0.089864 -0.005640 0.057851 0.012716 0.013070 0.056944 10 Ag 0.002828 0.075974 0.051310 0.051603 0.018042 0.013088 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004413 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003255 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090144 0.089849 0.089864 0.002828 0.055469 -0.002352 2 Ag -0.005419 -0.005436 -0.005640 0.075974 0.000022 0.000002 3 Ag 0.012758 0.012758 0.057851 0.051310 0.000365 -0.000060 4 Ag 0.057707 0.057967 0.012716 0.051603 0.000376 -0.000124 5 Ag 0.060764 0.013087 0.013070 0.018042 -0.000586 0.000049 6 Ag 0.047975 0.017431 0.056944 0.013088 -0.004413 -0.002534 7 Ag 18.632005 0.056657 0.017354 0.013107 -0.004479 0.002287 8 Ag 0.056657 18.632301 0.048188 0.060836 -0.004314 0.002214 9 Ag 0.017354 0.048188 18.632789 0.060840 -0.004522 -0.002544 10 Ag 0.013107 0.060836 0.060840 18.627705 -0.000587 0.000047 11 N -0.004479 -0.004314 -0.004522 -0.000587 6.325458 0.462009 12 C 0.002287 0.002214 -0.002544 0.000047 0.462009 5.281206 13 C -0.002555 -0.002541 0.002285 0.000048 0.462042 -0.197096 14 C 0.000662 0.000683 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003245 -0.003282 0.001950 0.000047 -0.026620 0.328396 16 C -0.000637 -0.000619 0.000657 -0.000022 -0.043328 -0.028787 17 H 0.001952 0.001922 -0.003223 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035030 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000149 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001941 0.000671 -0.003255 0.000009 7 Ag -0.002555 0.000662 -0.003245 -0.000637 0.001952 0.000011 8 Ag -0.002541 0.000683 -0.003282 -0.000619 0.001922 0.000009 9 Ag 0.002285 -0.000635 0.001950 0.000657 -0.003223 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035030 12 C -0.197096 0.452396 0.328396 -0.028787 0.006386 -0.076327 13 C 5.281283 -0.028779 0.006385 0.452429 0.328401 -0.076346 14 C -0.028779 5.089207 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089148 -0.050678 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050678 0.482340 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005403 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000149 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473490 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084407 2 Ag -0.249671 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024431 6 Ag 0.022173 7 Ag 0.023107 8 Ag 0.022445 9 Ag 0.022199 10 Ag 0.025102 11 N -0.118687 12 C -0.212091 13 C -0.212238 14 C -0.178828 15 H 0.245400 16 C -0.178799 17 H 0.245357 18 C -0.166428 19 H 0.238580 20 H 0.238573 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084407 2 Ag -0.249671 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024431 6 Ag 0.022173 7 Ag 0.023107 8 Ag 0.022445 9 Ag 0.022199 10 Ag 0.025102 11 N -0.118687 12 C 0.033309 13 C 0.033119 14 C 0.059753 15 H 0.000000 16 C 0.059774 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0008 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8996 YY= -226.3549 ZZ= -236.6859 XY= 0.0516 XZ= 0.0366 YZ= 0.0221 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3747 ZZ= -21.7057 XY= 0.0516 XZ= 0.0366 YZ= 0.0221 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9184 YYY= 0.0405 ZZZ= 0.0753 XYY= 64.5356 XXY= 0.0004 XXZ= 0.0056 XZZ= 135.7822 YZZ= 0.0324 YYZ= 0.0173 XYZ= -0.1791 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1963 YYYY= -2406.1741 ZZZZ= -2207.0631 XXXY= 0.9696 XXXZ= 0.6936 YYYX= -0.1761 YYYZ= -0.0633 ZZZX= -0.4274 ZZZY= -0.2360 XXYY= -2540.3510 XXZZ= -3001.1796 YYZZ= -782.6897 XXYZ= 1.2282 YYXZ= -0.0758 ZZXY= -0.1617 N-N= 3.261274436170D+03 E-N=-1.023204241295D+04 KE= 7.865514636334D+02 Exact polarizability: 707.312 -0.078 410.401 -0.057 0.072 377.532 Approx polarizability:1513.025 -0.1231091.856 -0.068 0.1941004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Nov 8 11:46:16 2008, MaxMem= 1009254400 cpu: 26.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 13 IXYZ=3 IStep= 2. Leave Link 106 at Sat Nov 8 11:46:16 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2927118371 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Nov 8 11:46:16 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sat Nov 8 11:46:23 2008, MaxMem= 1009254400 cpu: 231.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Nov 8 11:46:24 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Nov 8 11:46:24 2008, MaxMem= 1009254400 cpu: 14.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564504012 DIIS: error= 4.12D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564504012 IErMin= 1 ErrMin= 4.12D-05 ErrMax= 4.12D-05 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.73D-06 MaxDP=2.30D-04 OVMax= 3.47D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.73D-06 CP: 1.00D+00 E= -1706.29564548793 Delta-E= -0.000000447820 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564548793 IErMin= 2 ErrMin= 2.69D-05 ErrMax= 2.69D-05 EMaxC= 1.00D-01 BMatC= 8.19D-08 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D+00 0.708D+00 Coeff: 0.292D+00 0.708D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=2.04D-04 DE=-4.48D-07 OVMax= 1.90D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 9.10D-01 E= -1706.29564550518 Delta-E= -0.000000017244 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564550518 IErMin= 2 ErrMin= 2.69D-05 ErrMax= 3.17D-05 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 8.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01 0.469D+00 0.551D+00 Coeff: -0.201D-01 0.469D+00 0.551D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.08D-04 DE=-1.72D-08 OVMax= 1.38D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.67D-07 CP: 1.00D+00 9.85D-01 4.83D-01 E= -1706.29564557908 Delta-E= -0.000000073904 Rises=F Damp=F DIIS: error= 4.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564557908 IErMin= 4 ErrMin= 4.70D-06 ErrMax= 4.70D-06 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 6.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.256D+00 0.332D+00 0.429D+00 Coeff: -0.165D-01 0.256D+00 0.332D+00 0.429D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=1.51D-05 DE=-7.39D-08 OVMax= 2.42D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.20D-07 CP: 1.00D+00 9.84D-01 5.34D-01 5.55D-01 E= -1706.29564558028 Delta-E= -0.000000001196 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564558028 IErMin= 5 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-02 0.480D-01 0.866D-01 0.263D+00 0.608D+00 Coeff: -0.539D-02 0.480D-01 0.866D-01 0.263D+00 0.608D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=4.72D-06 DE=-1.20D-09 OVMax= 1.38D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 9.84D-01 5.42D-01 6.96D-01 5.38D-01 E= -1706.29564558073 Delta-E= -0.000000000449 Rises=F Damp=F DIIS: error= 7.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564558073 IErMin= 6 ErrMin= 7.16D-07 ErrMax= 7.16D-07 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 2.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02-0.525D-02 0.128D-01 0.127D+00 0.441D+00 0.426D+00 Coeff: -0.130D-02-0.525D-02 0.128D-01 0.127D+00 0.441D+00 0.426D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.64D-08 MaxDP=2.41D-06 DE=-4.49D-10 OVMax= 6.44D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.84D-08 CP: 1.00D+00 9.85D-01 5.44D-01 6.65D-01 7.57D-01 CP: 5.04D-01 E= -1706.29564557944 Delta-E= 0.000000001287 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29564558073 IErMin= 7 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 3.68D-12 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.859D-04-0.966D-02-0.510D-02 0.335D-01 0.149D+00 0.216D+00 Coeff-Com: 0.616D+00 Coeff: 0.859D-04-0.966D-02-0.510D-02 0.335D-01 0.149D+00 0.216D+00 Coeff: 0.616D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=7.48D-07 DE= 1.29D-09 OVMax= 1.72D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 9.85D-01 5.44D-01 6.85D-01 7.26D-01 CP: 5.91D-01 7.13D-01 E= -1706.29564558193 Delta-E= -0.000000002490 Rises=F Damp=F DIIS: error= 5.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29564558193 IErMin= 8 ErrMin= 5.47D-08 ErrMax= 5.47D-08 EMaxC= 1.00D-01 BMatC= 9.43D-13 BMatP= 3.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-03-0.498D-02-0.483D-02 0.493D-03 0.235D-01 0.612D-01 Coeff-Com: 0.386D+00 0.538D+00 Coeff: 0.242D-03-0.498D-02-0.483D-02 0.493D-03 0.235D-01 0.612D-01 Coeff: 0.386D+00 0.538D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=4.89D-07 DE=-2.49D-09 OVMax= 7.73D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 5.53D-09 CP: 1.00D+00 9.85D-01 5.44D-01 6.85D-01 7.45D-01 CP: 5.64D-01 8.33D-01 4.74D-01 E= -1706.29564557979 Delta-E= 0.000000002143 Rises=F Damp=F DIIS: error= 2.29D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1706.29564558193 IErMin= 9 ErrMin= 2.29D-08 ErrMax= 2.29D-08 EMaxC= 1.00D-01 BMatC= 1.82D-13 BMatP= 9.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-03-0.209D-02-0.260D-02-0.473D-02-0.458D-02 0.115D-01 Coeff-Com: 0.175D+00 0.359D+00 0.469D+00 Coeff: 0.152D-03-0.209D-02-0.260D-02-0.473D-02-0.458D-02 0.115D-01 Coeff: 0.175D+00 0.359D+00 0.469D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.47D-09 MaxDP=2.04D-07 DE= 2.14D-09 OVMax= 3.42D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 2.11D-09 CP: 1.00D+00 9.85D-01 5.44D-01 6.85D-01 7.45D-01 CP: 5.73D-01 8.09D-01 6.81D-01 4.95D-01 E= -1706.29564558131 Delta-E= -0.000000001520 Rises=F Damp=F DIIS: error= 9.66D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1706.29564558193 IErMin=10 ErrMin= 9.66D-09 ErrMax= 9.66D-09 EMaxC= 1.00D-01 BMatC= 2.62D-14 BMatP= 1.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.659D-04-0.680D-03-0.103D-02-0.333D-02-0.646D-02-0.138D-02 Coeff-Com: 0.526D-01 0.159D+00 0.313D+00 0.488D+00 Coeff: 0.659D-04-0.680D-03-0.103D-02-0.333D-02-0.646D-02-0.138D-02 Coeff: 0.526D-01 0.159D+00 0.313D+00 0.488D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.61D-09 MaxDP=5.74D-08 DE=-1.52D-09 OVMax= 1.29D-07 SCF Done: E(RB+HF-LYP) = -1706.29564558 A.U. after 10 cycles Convg = 0.1607D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865520153845D+02 PE=-1.023207966453D+04 EE= 4.477939291730D+03 Leave Link 502 at Sat Nov 8 11:46:55 2008, MaxMem= 1009254400 cpu: 1222.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12032462D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882622D-01 Leave Link 801 at Sat Nov 8 11:46:56 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.13D+02 Max=1.45D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.80D+02 Max=2.87D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.21D+03 Max=9.59D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.20D+04 Max=3.20D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.71D+04 Max=4.24D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.17D+05 Max=1.30D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.85D+05 Max=2.35D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.18D+05 Max=1.13D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.21D+05 Max=2.47D+07 LinEq1: Iter= 10 NonCon= 21 RMS=7.07D+05 Max=7.80D+07 LinEq1: Iter= 11 NonCon= 21 RMS=3.22D+06 Max=3.53D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.00D+07 Max=9.26D+08 LinEq1: Iter= 13 NonCon= 21 RMS=2.13D+07 Max=2.15D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.42D+07 Max=3.31D+09 LinEq1: Iter= 15 NonCon= 21 RMS=9.03D+07 Max=1.52D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.04D+08 Max=2.37D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.39D+08 Max=4.36D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.25D+08 Max=7.05D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.07D+09 Max=6.63D+10 LinEq1: Iter= 20 NonCon= 21 RMS=2.12D+09 Max=3.12D+11 LinEq1: Iter= 21 NonCon= 21 RMS=6.05D+09 Max=6.63D+11 LinEq1: Iter= 22 NonCon= 21 RMS=4.68D+09 Max=3.44D+11 LinEq1: Iter= 23 NonCon= 21 RMS=5.98D+09 Max=5.66D+11 LinEq1: Iter= 24 NonCon= 21 RMS=9.73D+09 Max=1.16D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.20D+09 Max=8.26D+11 LinEq1: Iter= 26 NonCon= 21 RMS=2.89D+09 Max=2.10D+11 LinEq1: Iter= 27 NonCon= 21 RMS=1.92D+09 Max=1.36D+11 LinEq1: Iter= 28 NonCon= 21 RMS=1.92D+09 Max=1.24D+11 LinEq1: Iter= 29 NonCon= 20 RMS=1.83D+09 Max=2.03D+11 LinEq1: Iter= 30 NonCon= 19 RMS=1.73D+09 Max=1.57D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.02D+09 Max=1.56D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.37D+09 Max=8.50D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.06D+09 Max=7.17D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.04D+09 Max=8.32D+10 LinEq1: Iter= 35 NonCon= 18 RMS=6.95D+08 Max=6.63D+10 LinEq1: Iter= 36 NonCon= 18 RMS=8.68D+08 Max=8.49D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.09D+08 Max=5.19D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.69D+08 Max=1.65D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.00D+08 Max=2.00D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.16D+08 Max=2.40D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.93D+08 Max=1.89D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.41D+08 Max=1.17D+10 LinEq1: Iter= 43 NonCon= 18 RMS=8.98D+07 Max=5.55D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.39D+07 Max=6.11D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.54D+07 Max=3.40D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.51D+07 Max=2.37D+09 LinEq1: Iter= 47 NonCon= 18 RMS=1.89D+07 Max=1.92D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.26D+07 Max=1.09D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.06D+07 Max=1.12D+09 LinEq1: Iter= 50 NonCon= 15 RMS=6.42D+06 Max=4.17D+08 LinEq1: Iter= 51 NonCon= 15 RMS=5.89D+06 Max=4.32D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.99D+06 Max=2.91D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.72D+06 Max=2.21D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.09D+06 Max=1.06D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.15D+06 Max=7.17D+07 LinEq1: Iter= 56 NonCon= 12 RMS=6.97D+05 Max=3.65D+07 LinEq1: Iter= 57 NonCon= 12 RMS=3.97D+05 Max=1.99D+07 LinEq1: Iter= 58 NonCon= 11 RMS=2.73D+05 Max=1.44D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.09D+05 Max=8.00D+06 LinEq1: Iter= 60 NonCon= 9 RMS=8.47D+04 Max=4.64D+06 LinEq1: Iter= 61 NonCon= 9 RMS=5.40D+04 Max=2.43D+06 LinEq1: Iter= 62 NonCon= 9 RMS=3.87D+04 Max=1.77D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.15D+04 Max=1.60D+06 LinEq1: Iter= 64 NonCon= 9 RMS=1.70D+04 Max=7.55D+05 LinEq1: Iter= 65 NonCon= 9 RMS=1.26D+04 Max=1.61D+06 LinEq1: Iter= 66 NonCon= 9 RMS=7.57D+03 Max=5.57D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.01D+03 Max=4.57D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.53D+03 Max=2.18D+05 LinEq1: Iter= 69 NonCon= 9 RMS=2.57D+03 Max=1.94D+05 LinEq1: Iter= 70 NonCon= 9 RMS=1.89D+03 Max=9.18D+04 LinEq1: Iter= 71 NonCon= 9 RMS=8.49D+02 Max=4.90D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.19D+02 Max=4.75D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.23D+02 Max=2.03D+04 LinEq1: Iter= 74 NonCon= 9 RMS=7.78D+01 Max=4.67D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.28D+01 Max=1.68D+03 LinEq1: Iter= 76 NonCon= 9 RMS=8.23D+00 Max=5.85D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.20D+00 Max=2.07D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.53D+00 Max=1.02D+02 LinEq1: Iter= 79 NonCon= 9 RMS=6.64D-01 Max=3.16D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.34D-01 Max=1.41D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.40D-01 Max=7.17D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.28D-02 Max=2.93D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.51D-02 Max=1.35D+00 LinEq1: Iter= 84 NonCon= 9 RMS=8.73D-03 Max=8.25D-01 LinEq1: Iter= 85 NonCon= 6 RMS=2.93D-03 Max=2.46D-01 LinEq1: Iter= 86 NonCon= 6 RMS=7.47D-04 Max=6.19D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.44D-04 Max=2.87D-02 LinEq1: Iter= 88 NonCon= 6 RMS=8.42D-05 Max=5.02D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.32D-05 Max=1.44D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.03D-05 Max=5.51D-04 LinEq1: Iter= 91 NonCon= 6 RMS=3.98D-06 Max=2.91D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.31D-06 Max=7.51D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.72D-07 Max=4.23D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.81D-07 Max=1.25D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.84D-08 Max=4.66D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.68D-08 Max=2.98D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.55D-08 Max=9.81D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.15D-09 Max=4.20D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.26D-09 Max=2.15D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.03D-09 Max=5.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707331D+03 2 -0.803951D-01 0.410400D+03 3 -0.518757D-01 0.697627D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853884D+03 2 -0.119847D+00 0.452900D+03 3 -0.678912D-01 0.663662D-01 0.419281D+03 Isotropic polarizability for W= 0.058042 575.35 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979698D+03 2 -0.160399D+00 0.483353D+03 3 -0.966078D-01 0.629684D-01 0.449305D+03 Isotropic polarizability for W= 0.072323 637.45 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152180D+04 2 -0.518466D+00 0.541494D+03 3 -0.343234D+00 0.518053D-01 0.506884D+03 Isotropic polarizability for W= 0.088645 856.73 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267437D+05 2 0.108195D+02 0.860938D+03 3 0.632180D+01 0.795879D-01 0.818739D+03 Isotropic polarizability for W= 0.123144 -8354.67 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196150D+03 2 0.253912D+01 0.252320D+04 3 0.117444D+01 0.679438D+00 0.191507D+04 Isotropic polarizability for W= 0.140195 1414.04 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644852D+03 2 0.262879D+01 -0.138724D+04 3 0.209707D-02 -0.141323D+01 -0.511809D+03 Isotropic polarizability for W= 0.154452 -847.97 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707331D+03-0.803951D-01-0.518757D-01 2-0.803951D-01 0.410400D+03 0.697627D-01 3-0.518757D-01 0.697627D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853884D+03-0.119847D+00-0.678912D-01 2-0.119847D+00 0.452900D+03 0.663662D-01 3-0.678912D-01 0.663662D-01 0.419281D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979698D+03-0.160399D+00-0.966078D-01 2-0.160399D+00 0.483353D+03 0.629684D-01 3-0.966078D-01 0.629684D-01 0.449305D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152180D+04-0.518466D+00-0.343234D+00 2-0.518466D+00 0.541494D+03 0.518053D-01 3-0.343234D+00 0.518053D-01 0.506884D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267437D+05 0.108195D+02 0.632180D+01 2 0.108195D+02 0.860938D+03 0.795879D-01 3 0.632180D+01 0.795879D-01 0.818739D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196150D+03 0.253912D+01 0.117444D+01 2 0.253912D+01 0.252320D+04 0.679438D+00 3 0.117444D+01 0.679438D+00 0.191507D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644852D+03 0.262879D+01 0.209707D-02 2 0.262879D+01-0.138724D+04-0.141323D+01 3 0.209707D-02-0.141323D+01-0.511809D+03 Leave Link 1002 at Sat Nov 8 13:15:59 2008, MaxMem= 1009254400 cpu: 252237.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37981 -10.26559 -10.26548 -10.24995 -10.24091 Alpha occ. eigenvalues -- -10.24088 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58409 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24224 -2.24223 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24027 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23895 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98561 -0.84013 -0.80090 -0.66781 Alpha occ. eigenvalues -- -0.66361 -0.56441 -0.51700 -0.50566 -0.46915 Alpha occ. eigenvalues -- -0.44390 -0.43234 -0.40183 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36447 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35110 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33769 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32823 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32375 -0.32132 -0.31727 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30051 -0.29909 -0.29903 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29361 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08915 -0.08869 -0.07546 -0.07513 -0.06711 Alpha virt. eigenvalues -- -0.05155 -0.04811 -0.02844 -0.00891 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09593 0.09778 0.09938 0.10017 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12158 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15777 0.16215 0.16766 Alpha virt. eigenvalues -- 0.19880 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21759 0.23985 0.24628 0.25630 Alpha virt. eigenvalues -- 0.25766 0.26110 0.27196 0.27485 0.28514 Alpha virt. eigenvalues -- 0.28701 0.30054 0.30097 0.30797 0.31646 Alpha virt. eigenvalues -- 0.32062 0.32970 0.34497 0.34794 0.35400 Alpha virt. eigenvalues -- 0.36585 0.37027 0.37683 0.38978 0.40925 Alpha virt. eigenvalues -- 0.42071 0.43032 0.44357 0.45500 0.47395 Alpha virt. eigenvalues -- 0.53072 0.54770 0.55184 0.56762 0.56989 Alpha virt. eigenvalues -- 0.57156 0.57401 0.57997 0.58717 0.58773 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63457 0.66778 Alpha virt. eigenvalues -- 0.67063 0.67369 0.67415 0.67471 0.67747 Alpha virt. eigenvalues -- 0.67890 0.68741 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74236 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76731 0.79800 0.82920 0.86140 Alpha virt. eigenvalues -- 0.88184 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94879 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03039 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06523 1.08507 1.08743 1.08949 Alpha virt. eigenvalues -- 1.09592 1.12225 1.12374 1.12991 1.13198 Alpha virt. eigenvalues -- 1.13331 1.14209 1.19714 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38359 1.45165 1.51884 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67167 1.82797 1.83370 2.60545 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42039 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658747 -0.008759 -0.001485 -0.001592 0.002797 0.089888 2 Ag -0.008759 18.957052 0.086086 0.085712 0.075601 -0.005520 3 Ag -0.001485 0.086086 18.628682 0.016833 0.051499 0.057887 4 Ag -0.001592 0.085712 0.016833 18.629529 0.051901 0.012731 5 Ag 0.002797 0.075601 0.051499 0.051901 18.628242 0.061008 6 Ag 0.089888 -0.005520 0.057887 0.012731 0.061008 18.632525 7 Ag 0.090143 -0.005413 0.012758 0.057705 0.060761 0.047975 8 Ag 0.089846 -0.005436 0.012757 0.057962 0.013085 0.017430 9 Ag 0.089874 -0.005644 0.057850 0.012714 0.013068 0.056949 10 Ag 0.002832 0.075969 0.051307 0.051603 0.018042 0.013090 11 N 0.055475 0.000022 0.000365 0.000376 -0.000586 -0.004413 12 C -0.002349 0.000002 -0.000060 -0.000124 0.000049 -0.002532 13 C -0.002339 0.000002 -0.000124 -0.000060 0.000047 0.002226 14 C -0.002411 0.000000 0.000000 0.000062 -0.000022 -0.000628 15 H 0.012398 -0.000001 -0.000022 -0.000297 0.000051 0.001939 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012332 -0.000001 -0.000295 -0.000022 0.000048 -0.003255 18 C -0.003752 0.000000 -0.000002 -0.000002 0.000000 0.000008 19 H 0.002391 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002381 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090143 0.089846 0.089874 0.002832 0.055475 -0.002349 2 Ag -0.005413 -0.005436 -0.005644 0.075969 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057850 0.051307 0.000365 -0.000060 4 Ag 0.057705 0.057962 0.012714 0.051603 0.000376 -0.000124 5 Ag 0.060761 0.013085 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047975 0.017430 0.056949 0.013090 -0.004413 -0.002532 7 Ag 18.632001 0.056653 0.017361 0.013107 -0.004469 0.002287 8 Ag 0.056653 18.632293 0.048197 0.060834 -0.004323 0.002214 9 Ag 0.017361 0.048197 18.632796 0.060844 -0.004523 -0.002544 10 Ag 0.013107 0.060834 0.060844 18.627704 -0.000587 0.000047 11 N -0.004469 -0.004323 -0.004523 -0.000587 6.325539 0.461836 12 C 0.002287 0.002214 -0.002544 0.000047 0.461836 5.280975 13 C -0.002553 -0.002535 0.002280 0.000048 0.462203 -0.197175 14 C 0.000663 0.000680 -0.000634 -0.000021 -0.043277 0.452690 15 H -0.003242 -0.003278 0.001949 0.000047 -0.026635 0.328449 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043314 -0.028739 17 H 0.001949 0.001923 -0.003219 0.000052 -0.026612 0.006389 18 C 0.000012 0.000010 0.000009 0.000000 -0.035147 -0.076245 19 H -0.000294 -0.000291 0.000152 0.000001 0.003483 -0.018081 20 H 0.000152 0.000149 -0.000291 0.000001 0.003478 0.000805 21 H -0.000014 -0.000013 -0.000014 0.000000 -0.000182 0.004162 13 14 15 16 17 18 1 Ag -0.002339 -0.002411 0.012398 -0.002406 0.012332 -0.003752 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000297 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002226 -0.000628 0.001939 0.000670 -0.003255 0.000008 7 Ag -0.002553 0.000663 -0.003242 -0.000635 0.001949 0.000012 8 Ag -0.002535 0.000680 -0.003278 -0.000621 0.001923 0.000010 9 Ag 0.002280 -0.000634 0.001949 0.000657 -0.003219 0.000009 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462203 -0.043277 -0.026635 -0.043314 -0.026612 -0.035147 12 C -0.197175 0.452690 0.328449 -0.028739 0.006389 -0.076245 13 C 5.281356 -0.028677 0.006382 0.452300 0.328381 -0.076391 14 C -0.028677 5.088623 -0.050683 -0.057513 -0.000960 0.527609 15 H 0.006382 -0.050683 0.482216 -0.000958 -0.000069 0.004409 16 C 0.452300 -0.057513 -0.000958 5.089181 -0.050682 0.527830 17 H 0.328381 -0.000960 -0.000069 -0.050682 0.482349 0.004415 18 C -0.076391 0.527609 0.004409 0.527830 0.004415 5.005920 19 H 0.000803 0.312914 0.001964 0.004643 0.000004 -0.018208 20 H -0.018053 0.004634 0.000004 0.312886 0.001975 -0.018166 21 H 0.004170 -0.024561 -0.000068 -0.024616 -0.000068 0.324371 19 20 21 1 Ag 0.002391 0.002381 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000294 0.000152 -0.000014 8 Ag -0.000291 0.000149 -0.000013 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003483 0.003478 -0.000182 12 C -0.018081 0.000805 0.004162 13 C 0.000803 -0.018053 0.004170 14 C 0.312914 0.004634 -0.024561 15 H 0.001964 0.000004 -0.000068 16 C 0.004643 0.312886 -0.024616 17 H 0.000004 0.001975 -0.000068 18 C -0.018208 -0.018166 0.324371 19 H 0.473774 -0.000076 -0.001651 20 H -0.000076 0.473485 -0.001647 21 H -0.001651 -0.001647 0.476845 Mulliken atomic charges: 1 1 Ag -0.084381 2 Ag -0.249673 3 Ag 0.025910 4 Ag 0.024979 5 Ag 0.024428 6 Ag 0.022175 7 Ag 0.023092 8 Ag 0.022464 9 Ag 0.022168 10 Ag 0.025103 11 N -0.118708 12 C -0.212055 13 C -0.212291 14 C -0.178488 15 H 0.245446 16 C -0.178702 17 H 0.245368 18 C -0.166683 19 H 0.238332 20 H 0.238581 21 H 0.242934 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084381 2 Ag -0.249673 3 Ag 0.025910 4 Ag 0.024979 5 Ag 0.024428 6 Ag 0.022175 7 Ag 0.023092 8 Ag 0.022464 9 Ag 0.022168 10 Ag 0.025103 11 N -0.118708 12 C 0.033391 13 C 0.033076 14 C 0.059844 15 H 0.000000 16 C 0.059879 17 H 0.000000 18 C 0.076251 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.5988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6238 Y= -0.0029 Z= -0.0010 Tot= 9.6238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8864 YY= -226.3578 ZZ= -236.6853 XY= 0.0603 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0901 YY= -11.3813 ZZ= -21.7088 XY= 0.0603 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -282.0929 YYY= 0.0314 ZZZ= 0.0583 XYY= 64.5516 XXY= -0.0599 XXZ= -0.0053 XZZ= 135.7721 YZZ= 0.0331 YYZ= 0.0095 XYZ= -0.1866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10465.0934 YYYY= -2406.2053 ZZZZ= -2207.0633 XXXY= 1.3741 XXXZ= 0.8238 YYYX= -0.1224 YYYZ= -0.0374 ZZZX= -0.3240 ZZZY= -0.2147 XXYY= -2540.4437 XXZZ= -3001.0791 YYZZ= -782.6898 XXYZ= 1.2816 YYXZ= -0.0290 ZZXY= -0.1696 N-N= 3.261292711837D+03 E-N=-1.023207966269D+04 KE= 7.865520153845D+02 Exact polarizability: 707.331 -0.080 410.400 -0.052 0.070 377.532 Approx polarizability:1513.047 -0.1271091.833 -0.054 0.1821004.307 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Nov 8 13:16:01 2008, MaxMem= 1009254400 cpu: 38.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 14 IXYZ=1 IStep= 1. Leave Link 106 at Sat Nov 8 13:16:01 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2563094524 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Nov 8 13:16:01 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sat Nov 8 13:16:09 2008, MaxMem= 1009254400 cpu: 342.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Nov 8 13:16:09 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Nov 8 13:16:10 2008, MaxMem= 1009254400 cpu: 17.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564496393 DIIS: error= 4.12D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564496393 IErMin= 1 ErrMin= 4.12D-05 ErrMax= 4.12D-05 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.72D-06 MaxDP=2.29D-04 OVMax= 3.36D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.72D-06 CP: 1.00D+00 E= -1706.29564540963 Delta-E= -0.000000445696 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564540963 IErMin= 2 ErrMin= 2.69D-05 ErrMax= 2.69D-05 EMaxC= 1.00D-01 BMatC= 8.16D-08 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D+00 0.708D+00 Coeff: 0.292D+00 0.708D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=2.04D-04 DE=-4.46D-07 OVMax= 1.86D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 9.11D-01 E= -1706.29564542660 Delta-E= -0.000000016968 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564542660 IErMin= 2 ErrMin= 2.69D-05 ErrMax= 3.17D-05 EMaxC= 1.00D-01 BMatC= 6.22D-08 BMatP= 8.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-01 0.470D+00 0.551D+00 Coeff: -0.202D-01 0.470D+00 0.551D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.08D-04 DE=-1.70D-08 OVMax= 1.35D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.67D-07 CP: 1.00D+00 9.85D-01 4.82D-01 E= -1706.29564549949 Delta-E= -0.000000072898 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564549949 IErMin= 4 ErrMin= 4.69D-06 ErrMax= 4.69D-06 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 6.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.256D+00 0.332D+00 0.429D+00 Coeff: -0.166D-01 0.256D+00 0.332D+00 0.429D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=1.52D-05 DE=-7.29D-08 OVMax= 2.45D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.21D-07 CP: 1.00D+00 9.84D-01 5.33D-01 5.52D-01 E= -1706.29564550372 Delta-E= -0.000000004229 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564550372 IErMin= 5 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-02 0.484D-01 0.869D-01 0.263D+00 0.607D+00 Coeff: -0.542D-02 0.484D-01 0.869D-01 0.263D+00 0.607D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=4.76D-06 DE=-4.23D-09 OVMax= 1.39D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 9.85D-01 5.41D-01 6.95D-01 5.36D-01 E= -1706.29564550379 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 7.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564550379 IErMin= 6 ErrMin= 7.10D-07 ErrMax= 7.10D-07 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 2.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02-0.529D-02 0.128D-01 0.127D+00 0.441D+00 0.426D+00 Coeff: -0.130D-02-0.529D-02 0.128D-01 0.127D+00 0.441D+00 0.426D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.66D-08 MaxDP=2.41D-06 DE=-7.09D-11 OVMax= 6.42D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.83D-08 CP: 1.00D+00 9.85D-01 5.43D-01 6.63D-01 7.55D-01 CP: 5.05D-01 E= -1706.29564550541 Delta-E= -0.000000001619 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564550541 IErMin= 7 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 3.64D-12 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.893D-04-0.968D-02-0.511D-02 0.334D-01 0.149D+00 0.215D+00 Coeff-Com: 0.617D+00 Coeff: 0.893D-04-0.968D-02-0.511D-02 0.334D-01 0.149D+00 0.215D+00 Coeff: 0.617D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=7.59D-07 DE=-1.62D-09 OVMax= 1.72D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 9.85D-01 5.43D-01 6.83D-01 7.24D-01 CP: 5.92D-01 7.14D-01 E= -1706.29564550296 Delta-E= 0.000000002448 Rises=F Damp=F DIIS: error= 5.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564550541 IErMin= 8 ErrMin= 5.54D-08 ErrMax= 5.54D-08 EMaxC= 1.00D-01 BMatC= 9.46D-13 BMatP= 3.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-03-0.500D-02-0.484D-02 0.508D-03 0.236D-01 0.612D-01 Coeff-Com: 0.388D+00 0.537D+00 Coeff: 0.243D-03-0.500D-02-0.484D-02 0.508D-03 0.236D-01 0.612D-01 Coeff: 0.388D+00 0.537D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=4.94D-07 DE= 2.45D-09 OVMax= 7.77D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 5.54D-09 CP: 1.00D+00 9.85D-01 5.43D-01 6.84D-01 7.43D-01 CP: 5.65D-01 8.35D-01 4.70D-01 E= -1706.29564550512 Delta-E= -0.000000002157 Rises=F Damp=F DIIS: error= 2.29D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.29564550541 IErMin= 9 ErrMin= 2.29D-08 ErrMax= 2.29D-08 EMaxC= 1.00D-01 BMatC= 1.84D-13 BMatP= 9.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-03-0.210D-02-0.260D-02-0.473D-02-0.455D-02 0.116D-01 Coeff-Com: 0.176D+00 0.359D+00 0.467D+00 Coeff: 0.153D-03-0.210D-02-0.260D-02-0.473D-02-0.455D-02 0.116D-01 Coeff: 0.176D+00 0.359D+00 0.467D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.49D-09 MaxDP=2.04D-07 DE=-2.16D-09 OVMax= 3.46D-07 SCF Done: E(RB+HF-LYP) = -1706.29564551 A.U. after 9 cycles Convg = 0.4490D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865509302011D+02 PE=-1.023200547415D+04 EE= 4.477902588988D+03 Leave Link 502 at Sat Nov 8 13:16:38 2008, MaxMem= 1009254400 cpu: 1114.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031303D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44883111D-01 Leave Link 801 at Sat Nov 8 13:16:39 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.98D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.93D+02 Max=2.94D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.34D+03 Max=9.66D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.62D+04 Max=3.79D+06 LinEq1: Iter= 5 NonCon= 21 RMS=5.16D+04 Max=6.09D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.29D+05 Max=1.40D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.97D+05 Max=2.53D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.35D+05 Max=1.32D+07 LinEq1: Iter= 9 NonCon= 21 RMS=3.39D+05 Max=4.75D+07 LinEq1: Iter= 10 NonCon= 21 RMS=1.12D+06 Max=1.14D+08 LinEq1: Iter= 11 NonCon= 21 RMS=4.28D+06 Max=6.00D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.23D+07 Max=1.18D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.56D+07 Max=2.68D+09 LinEq1: Iter= 14 NonCon= 21 RMS=4.36D+07 Max=4.13D+09 LinEq1: Iter= 15 NonCon= 21 RMS=1.31D+08 Max=2.04D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.84D+08 Max=3.50D+10 LinEq1: Iter= 17 NonCon= 21 RMS=5.88D+08 Max=4.68D+10 LinEq1: Iter= 18 NonCon= 21 RMS=9.53D+08 Max=1.05D+11 LinEq1: Iter= 19 NonCon= 21 RMS=1.69D+09 Max=2.37D+11 LinEq1: Iter= 20 NonCon= 21 RMS=5.48D+09 Max=6.79D+11 LinEq1: Iter= 21 NonCon= 21 RMS=8.84D+09 Max=8.52D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.58D+09 Max=4.13D+11 LinEq1: Iter= 23 NonCon= 21 RMS=7.31D+09 Max=7.31D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.22D+10 Max=1.39D+12 LinEq1: Iter= 25 NonCon= 21 RMS=8.65D+09 Max=1.01D+12 LinEq1: Iter= 26 NonCon= 21 RMS=3.51D+09 Max=3.10D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.71D+09 Max=1.84D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.77D+09 Max=1.85D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.68D+09 Max=3.80D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.57D+09 Max=2.59D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.69D+09 Max=1.91D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.64D+09 Max=9.53D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.25D+09 Max=8.23D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.25D+09 Max=9.86D+10 LinEq1: Iter= 35 NonCon= 18 RMS=8.09D+08 Max=8.63D+10 LinEq1: Iter= 36 NonCon= 18 RMS=1.03D+09 Max=1.04D+11 LinEq1: Iter= 37 NonCon= 18 RMS=8.61D+08 Max=6.47D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.21D+08 Max=2.05D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.41D+08 Max=2.36D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.68D+08 Max=3.00D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.07D+08 Max=2.26D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.69D+08 Max=1.36D+10 LinEq1: Iter= 43 NonCon= 18 RMS=1.06D+08 Max=6.78D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.43D+07 Max=7.30D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.45D+07 Max=4.38D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.97D+07 Max=3.04D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.18D+07 Max=2.07D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.53D+07 Max=1.27D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.25D+07 Max=1.40D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.33D+06 Max=5.04D+08 LinEq1: Iter= 51 NonCon= 15 RMS=7.18D+06 Max=4.63D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.97D+06 Max=3.11D+08 LinEq1: Iter= 53 NonCon= 14 RMS=3.15D+06 Max=4.24D+08 LinEq1: Iter= 54 NonCon= 13 RMS=2.39D+06 Max=1.29D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.49D+06 Max=8.63D+07 LinEq1: Iter= 56 NonCon= 12 RMS=1.04D+06 Max=7.41D+07 LinEq1: Iter= 57 NonCon= 12 RMS=5.60D+05 Max=2.37D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.58D+05 Max=1.52D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.61D+05 Max=9.96D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.40D+05 Max=8.79D+06 LinEq1: Iter= 61 NonCon= 9 RMS=7.50D+04 Max=3.14D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.57D+04 Max=3.09D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.42D+04 Max=2.28D+06 LinEq1: Iter= 64 NonCon= 9 RMS=3.09D+04 Max=2.23D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.92D+04 Max=2.32D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.16D+04 Max=7.00D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.90D+03 Max=3.84D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.60D+03 Max=3.47D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.45D+03 Max=2.82D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.43D+03 Max=1.23D+05 LinEq1: Iter= 71 NonCon= 9 RMS=1.03D+03 Max=6.15D+04 LinEq1: Iter= 72 NonCon= 9 RMS=5.13D+02 Max=5.81D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.73D+02 Max=2.40D+04 LinEq1: Iter= 74 NonCon= 9 RMS=9.51D+01 Max=5.63D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.79D+01 Max=1.97D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.89D+00 Max=7.99D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.77D+00 Max=1.87D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.61D+00 Max=1.22D+02 LinEq1: Iter= 79 NonCon= 9 RMS=8.25D-01 Max=4.56D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.99D-01 Max=1.80D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.70D-01 Max=9.39D+00 LinEq1: Iter= 82 NonCon= 9 RMS=5.14D-02 Max=3.71D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.88D-02 Max=1.71D+00 LinEq1: Iter= 84 NonCon= 8 RMS=1.10D-02 Max=1.05D+00 LinEq1: Iter= 85 NonCon= 6 RMS=3.64D-03 Max=2.94D-01 LinEq1: Iter= 86 NonCon= 6 RMS=9.21D-04 Max=6.26D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.94D-04 Max=3.47D-02 LinEq1: Iter= 88 NonCon= 6 RMS=1.03D-04 Max=6.27D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.85D-05 Max=1.77D-03 LinEq1: Iter= 90 NonCon= 6 RMS=9.80D-06 Max=6.56D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.06D-06 Max=2.95D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.36D-06 Max=8.11D-05 LinEq1: Iter= 93 NonCon= 6 RMS=7.00D-07 Max=4.52D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.98D-07 Max=1.30D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.95D-08 Max=4.74D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.81D-08 Max=3.06D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.63D-08 Max=1.02D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.38D-09 Max=4.12D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.51D-09 Max=2.12D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.09D-09 Max=5.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707292D+03 2 -0.761350D-01 0.410403D+03 3 -0.518463D-01 0.697702D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853822D+03 2 -0.114615D+00 0.452903D+03 3 -0.678037D-01 0.663772D-01 0.419279D+03 Isotropic polarizability for W= 0.058042 575.33 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979605D+03 2 -0.154049D+00 0.483355D+03 3 -0.965827D-01 0.629759D-01 0.449303D+03 Isotropic polarizability for W= 0.072323 637.42 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152137D+04 2 -0.503093D+00 0.541495D+03 3 -0.342978D+00 0.518071D-01 0.506881D+03 Isotropic polarizability for W= 0.088645 856.58 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268580D+05 2 0.111183D+02 0.860937D+03 3 0.635058D+01 0.797512D-01 0.818705D+03 Isotropic polarizability for W= 0.123144 -8392.78 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196241D+03 2 0.266042D+01 0.252279D+04 3 0.117502D+01 0.687410D+00 0.191283D+04 Isotropic polarizability for W= 0.140195 1413.13 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645021D+03 2 0.263302D+01 -0.138743D+04 3 0.588690D-02 -0.141026D+01 -0.514135D+03 Isotropic polarizability for W= 0.154452 -848.86 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707292D+03-0.761350D-01-0.518463D-01 2-0.761350D-01 0.410403D+03 0.697702D-01 3-0.518463D-01 0.697702D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853822D+03-0.114615D+00-0.678037D-01 2-0.114615D+00 0.452903D+03 0.663772D-01 3-0.678037D-01 0.663772D-01 0.419279D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979605D+03-0.154049D+00-0.965827D-01 2-0.154049D+00 0.483355D+03 0.629759D-01 3-0.965827D-01 0.629759D-01 0.449303D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152137D+04-0.503093D+00-0.342978D+00 2-0.503093D+00 0.541495D+03 0.518071D-01 3-0.342978D+00 0.518071D-01 0.506881D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268580D+05 0.111183D+02 0.635058D+01 2 0.111183D+02 0.860937D+03 0.797512D-01 3 0.635058D+01 0.797512D-01 0.818705D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196241D+03 0.266042D+01 0.117502D+01 2 0.266042D+01 0.252279D+04 0.687410D+00 3 0.117502D+01 0.687410D+00 0.191283D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645021D+03 0.263302D+01 0.588690D-02 2 0.263302D+01-0.138743D+04-0.141026D+01 3 0.588690D-02-0.141026D+01-0.514135D+03 Leave Link 1002 at Sat Nov 8 14:33:59 2008, MaxMem= 1009254400 cpu: 222288.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37984 -10.26564 -10.26556 -10.24986 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57531 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23942 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23862 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21256 -0.98555 -0.84022 -0.80073 -0.66793 Alpha occ. eigenvalues -- -0.66345 -0.56437 -0.51694 -0.50585 -0.46906 Alpha occ. eigenvalues -- -0.44377 -0.43228 -0.40211 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36192 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33767 -0.33417 -0.33269 -0.33268 Alpha occ. eigenvalues -- -0.33243 -0.32917 -0.32825 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32383 -0.32132 -0.31728 -0.31675 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30211 -0.30116 Alpha occ. eigenvalues -- -0.30038 -0.29908 -0.29901 -0.29642 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06698 Alpha virt. eigenvalues -- -0.05175 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00687 0.01462 0.01524 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09586 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12168 0.12187 0.12299 Alpha virt. eigenvalues -- 0.13649 0.13682 0.15779 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19890 0.21075 0.21249 0.21328 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21770 0.23983 0.24621 0.25630 Alpha virt. eigenvalues -- 0.25761 0.26112 0.27194 0.27484 0.28510 Alpha virt. eigenvalues -- 0.28701 0.30052 0.30098 0.30794 0.31646 Alpha virt. eigenvalues -- 0.32060 0.32976 0.34498 0.34794 0.35359 Alpha virt. eigenvalues -- 0.36588 0.37029 0.37687 0.38981 0.40920 Alpha virt. eigenvalues -- 0.42091 0.43031 0.44311 0.45499 0.47368 Alpha virt. eigenvalues -- 0.53073 0.54772 0.55214 0.56758 0.56988 Alpha virt. eigenvalues -- 0.57155 0.57399 0.57992 0.58717 0.58767 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62722 0.63446 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67367 0.67414 0.67470 0.67742 Alpha virt. eigenvalues -- 0.67889 0.68704 0.71430 0.72307 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74234 0.74252 0.74976 0.76639 Alpha virt. eigenvalues -- 0.76656 0.76729 0.79799 0.82917 0.86139 Alpha virt. eigenvalues -- 0.88182 0.89606 0.89609 0.90361 0.92014 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03046 1.04123 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06567 1.08507 1.08752 1.08943 Alpha virt. eigenvalues -- 1.09592 1.12241 1.12382 1.12990 1.13202 Alpha virt. eigenvalues -- 1.13331 1.14225 1.19706 1.20958 1.21193 Alpha virt. eigenvalues -- 1.38317 1.45138 1.51881 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67163 1.82796 1.83369 2.60537 2.81341 Alpha virt. eigenvalues -- 2.83625 3.42041 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658852 -0.008755 -0.001497 -0.001597 0.002791 0.089877 2 Ag -0.008755 18.957046 0.086092 0.085708 0.075604 -0.005518 3 Ag -0.001497 0.086092 18.628681 0.016832 0.051501 0.057888 4 Ag -0.001597 0.085708 0.016832 18.629518 0.051900 0.012733 5 Ag 0.002791 0.075604 0.051501 0.051900 18.628240 0.061006 6 Ag 0.089877 -0.005518 0.057888 0.012733 0.061006 18.632522 7 Ag 0.090148 -0.005420 0.012759 0.057711 0.060765 0.047966 8 Ag 0.089850 -0.005443 0.012758 0.057968 0.013087 0.017424 9 Ag 0.089863 -0.005642 0.057851 0.012716 0.013068 0.056940 10 Ag 0.002825 0.075972 0.051310 0.051602 0.018042 0.013090 11 N 0.055463 0.000022 0.000365 0.000376 -0.000586 -0.004411 12 C -0.002355 0.000002 -0.000060 -0.000124 0.000049 -0.002535 13 C -0.002341 0.000002 -0.000124 -0.000060 0.000047 0.002236 14 C -0.002413 0.000000 0.000000 0.000062 -0.000022 -0.000632 15 H 0.012408 -0.000001 -0.000021 -0.000298 0.000051 0.001942 16 C -0.002405 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012335 -0.000001 -0.000295 -0.000022 0.000048 -0.003260 18 C -0.003741 0.000000 -0.000002 -0.000002 0.000000 0.000011 19 H 0.002381 0.000000 0.000000 -0.000011 0.000001 0.000150 20 H 0.002379 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000368 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090148 0.089850 0.089863 0.002825 0.055463 -0.002355 2 Ag -0.005420 -0.005443 -0.005642 0.075972 0.000022 0.000002 3 Ag 0.012759 0.012758 0.057851 0.051310 0.000365 -0.000060 4 Ag 0.057711 0.057968 0.012716 0.051602 0.000376 -0.000124 5 Ag 0.060765 0.013087 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047966 0.017424 0.056940 0.013090 -0.004411 -0.002535 7 Ag 18.632013 0.056661 0.017355 0.013108 -0.004470 0.002288 8 Ag 0.056661 18.632305 0.048188 0.060839 -0.004323 0.002215 9 Ag 0.017355 0.048188 18.632793 0.060842 -0.004521 -0.002546 10 Ag 0.013108 0.060839 0.060842 18.627702 -0.000587 0.000047 11 N -0.004470 -0.004323 -0.004521 -0.000587 6.325369 0.462182 12 C 0.002288 0.002215 -0.002546 0.000047 0.462182 5.281443 13 C -0.002561 -0.002544 0.002290 0.000048 0.461881 -0.197021 14 C 0.000665 0.000683 -0.000637 -0.000021 -0.043389 0.452103 15 H -0.003249 -0.003285 0.001952 0.000047 -0.026606 0.328344 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043341 -0.028836 17 H 0.001952 0.001926 -0.003224 0.000052 -0.026615 0.006384 18 C 0.000010 0.000008 0.000012 0.000000 -0.034912 -0.076410 19 H -0.000293 -0.000290 0.000152 0.000001 0.003471 -0.018036 20 H 0.000152 0.000150 -0.000291 0.000001 0.003476 0.000810 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004187 13 14 15 16 17 18 1 Ag -0.002341 -0.002413 0.012408 -0.002405 0.012335 -0.003741 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002236 -0.000632 0.001942 0.000671 -0.003260 0.000011 7 Ag -0.002561 0.000665 -0.003249 -0.000635 0.001952 0.000010 8 Ag -0.002544 0.000683 -0.003285 -0.000621 0.001926 0.000008 9 Ag 0.002290 -0.000637 0.001952 0.000657 -0.003224 0.000012 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.461881 -0.043389 -0.026606 -0.043341 -0.026615 -0.034912 12 C -0.197021 0.452103 0.328344 -0.028836 0.006384 -0.076410 13 C 5.281218 -0.028882 0.006388 0.452556 0.328420 -0.076301 14 C -0.028882 5.089792 -0.050690 -0.057197 -0.000957 0.527892 15 H 0.006388 -0.050690 0.482358 -0.000959 -0.000069 0.004420 16 C 0.452556 -0.057197 -0.000959 5.089116 -0.050675 0.527674 17 H 0.328420 -0.000957 -0.000069 -0.050675 0.482332 0.004418 18 C -0.076301 0.527892 0.004420 0.527674 0.004418 5.004887 19 H 0.000811 0.312870 0.001980 0.004605 0.000004 -0.018085 20 H -0.018061 0.004613 0.000004 0.312876 0.001971 -0.018116 21 H 0.004183 -0.024674 -0.000068 -0.024610 -0.000068 0.324410 19 20 21 1 Ag 0.002381 0.002379 0.000368 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000150 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000290 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003471 0.003476 -0.000182 12 C -0.018036 0.000810 0.004187 13 C 0.000811 -0.018061 0.004183 14 C 0.312870 0.004613 -0.024674 15 H 0.001980 0.000004 -0.000068 16 C 0.004605 0.312876 -0.024610 17 H 0.000004 0.001971 -0.000068 18 C -0.018085 -0.018116 0.324410 19 H 0.473180 -0.000076 -0.001644 20 H -0.000076 0.473494 -0.001647 21 H -0.001644 -0.001647 0.476959 Mulliken atomic charges: 1 1 Ag -0.084434 2 Ag -0.249669 3 Ag 0.025910 4 Ag 0.024987 5 Ag 0.024430 6 Ag 0.022203 7 Ag 0.023088 8 Ag 0.022460 9 Ag 0.022196 10 Ag 0.025105 11 N -0.118662 12 C -0.212129 13 C -0.212187 14 C -0.179168 15 H 0.245354 16 C -0.178895 17 H 0.245347 18 C -0.166174 19 H 0.238828 20 H 0.238565 21 H 0.242844 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084434 2 Ag -0.249669 3 Ag 0.025910 4 Ag 0.024987 5 Ag 0.024430 6 Ag 0.022203 7 Ag 0.023088 8 Ag 0.022460 9 Ag 0.022196 10 Ag 0.025105 11 N -0.118662 12 C 0.033225 13 C 0.033160 14 C 0.059661 15 H 0.000000 16 C 0.059670 17 H 0.000000 18 C 0.076670 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12543.2526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6214 Y= -0.0006 Z= -0.0010 Tot= 9.6214 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9130 YY= -226.3519 ZZ= -236.6864 XY= 0.0429 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0708 YY= -11.3682 ZZ= -21.7026 XY= 0.0429 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.7427 YYY= 0.0497 ZZZ= 0.0583 XYY= 64.5199 XXY= 0.0606 XXZ= -0.0050 XZZ= 135.7921 YZZ= 0.0318 YYZ= 0.0096 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10469.3061 YYYY= -2406.1433 ZZZZ= -2207.0622 XXXY= 0.5661 XXXZ= 0.8212 YYYX= -0.2303 YYYZ= -0.0373 ZZZX= -0.3239 ZZZY= -0.2147 XXYY= -2540.2597 XXZZ= -3001.2790 YYZZ= -782.6895 XXYZ= 1.2825 YYXZ= -0.0293 ZZXY= -0.1537 N-N= 3.261256309452D+03 E-N=-1.023200546683D+04 KE= 7.865509302011D+02 Exact polarizability: 707.292 -0.076 410.403 -0.052 0.070 377.532 Approx polarizability:1513.003 -0.1181091.880 -0.054 0.1821004.301 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Nov 8 14:34:00 2008, MaxMem= 1009254400 cpu: 34.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 14 IXYZ=1 IStep= 2. Leave Link 106 at Sat Nov 8 14:34:01 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2587240675 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Nov 8 14:34:01 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sat Nov 8 14:34:09 2008, MaxMem= 1009254400 cpu: 355.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Nov 8 14:34:10 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Nov 8 14:34:10 2008, MaxMem= 1009254400 cpu: 15.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564488910 DIIS: error= 3.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564488910 IErMin= 1 ErrMin= 3.18D-05 ErrMax= 3.18D-05 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.11D-06 MaxDP=2.76D-04 OVMax= 1.89D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.11D-06 CP: 1.00D+00 E= -1706.29564530399 Delta-E= -0.000000414886 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564530399 IErMin= 2 ErrMin= 2.07D-05 ErrMax= 2.07D-05 EMaxC= 1.00D-01 BMatC= 4.47D-08 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D+00 0.806D+00 Coeff: 0.194D+00 0.806D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.84D-04 DE=-4.15D-07 OVMax= 1.92D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 9.62D-01 E= -1706.29564528158 Delta-E= 0.000000022412 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564530399 IErMin= 2 ErrMin= 2.07D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 6.22D-08 BMatP= 4.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.735D-02 0.545D+00 0.463D+00 Coeff: -0.735D-02 0.545D+00 0.463D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.02D-04 DE= 2.24D-08 OVMax= 1.27D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.59D-07 CP: 1.00D+00 9.96D-01 3.57D-01 E= -1706.29564535095 Delta-E= -0.000000069371 Rises=F Damp=F DIIS: error= 8.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564535095 IErMin= 4 ErrMin= 8.58D-06 ErrMax= 8.58D-06 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 4.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.325D+00 0.316D+00 0.372D+00 Coeff: -0.133D-01 0.325D+00 0.316D+00 0.372D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.69D-07 MaxDP=1.96D-05 DE=-6.94D-08 OVMax= 3.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.15D-07 CP: 1.00D+00 9.98D-01 4.57D-01 3.15D-01 E= -1706.29564535299 Delta-E= -0.000000002045 Rises=F Damp=F DIIS: error= 9.06D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564535299 IErMin= 5 ErrMin= 9.06D-07 ErrMax= 9.06D-07 EMaxC= 1.00D-01 BMatC= 1.90D-10 BMatP= 5.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-02 0.849D-01 0.102D+00 0.189D+00 0.630D+00 Coeff: -0.561D-02 0.849D-01 0.102D+00 0.189D+00 0.630D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=9.59D-06 DE=-2.05D-09 OVMax= 1.49D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 9.99D-01 4.44D-01 5.25D-01 4.80D-01 E= -1706.29564535318 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 6.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564535318 IErMin= 6 ErrMin= 6.96D-07 ErrMax= 6.96D-07 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-02 0.113D-01 0.274D-01 0.822D-01 0.477D+00 0.405D+00 Coeff: -0.206D-02 0.113D-01 0.274D-01 0.822D-01 0.477D+00 0.405D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=4.91D-06 DE=-1.87D-10 OVMax= 7.52D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 1.00D+00 9.98D-01 4.57D-01 4.36D-01 7.42D-01 CP: 4.72D-01 E= -1706.29564535231 Delta-E= 0.000000000875 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29564535318 IErMin= 7 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 3.05D-12 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-03-0.402D-02 0.296D-02 0.234D-01 0.182D+00 0.203D+00 Coeff-Com: 0.593D+00 Coeff: -0.385D-03-0.402D-02 0.296D-02 0.234D-01 0.182D+00 0.203D+00 Coeff: 0.593D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=5.85D-07 DE= 8.75D-10 OVMax= 1.12D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.08D-09 CP: 1.00D+00 9.98D-01 4.56D-01 4.52D-01 7.27D-01 CP: 5.24D-01 7.82D-01 E= -1706.29564535361 Delta-E= -0.000000001310 Rises=F Damp=F DIIS: error= 6.71D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29564535361 IErMin= 8 ErrMin= 6.71D-08 ErrMax= 6.71D-08 EMaxC= 1.00D-01 BMatC= 2.87D-13 BMatP= 3.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-03-0.328D-02-0.211D-02-0.855D-03 0.178D-01 0.322D-01 Coeff-Com: 0.260D+00 0.696D+00 Coeff: 0.116D-03-0.328D-02-0.211D-02-0.855D-03 0.178D-01 0.322D-01 Coeff: 0.260D+00 0.696D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=1.91D-07 DE=-1.31D-09 OVMax= 4.10D-07 SCF Done: E(RB+HF-LYP) = -1706.29564535 A.U. after 8 cycles Convg = 0.4372D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865505199385D+02 PE=-1.023201041676D+04 EE= 4.477905527395D+03 Leave Link 502 at Sat Nov 8 14:34:36 2008, MaxMem= 1009254400 cpu: 1035.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031188D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44883802D-01 Leave Link 801 at Sat Nov 8 14:34:37 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.58D+00 Max=9.98D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.84D+02 Max=2.92D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.32D+03 Max=9.66D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.30D+04 Max=3.36D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.85D+04 Max=5.27D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.21D+05 Max=1.33D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.89D+05 Max=2.41D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.26D+05 Max=1.17D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.70D+05 Max=3.22D+07 LinEq1: Iter= 10 NonCon= 21 RMS=9.18D+05 Max=1.06D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.88D+06 Max=4.94D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.13D+07 Max=1.05D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.37D+07 Max=2.46D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.78D+07 Max=3.68D+09 LinEq1: Iter= 15 NonCon= 21 RMS=9.87D+07 Max=1.44D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.77D+08 Max=3.35D+10 LinEq1: Iter= 17 NonCon= 21 RMS=5.62D+08 Max=4.41D+10 LinEq1: Iter= 18 NonCon= 21 RMS=9.47D+08 Max=9.26D+10 LinEq1: Iter= 19 NonCon= 21 RMS=2.11D+09 Max=3.28D+11 LinEq1: Iter= 20 NonCon= 21 RMS=5.75D+09 Max=5.16D+11 LinEq1: Iter= 21 NonCon= 21 RMS=8.12D+09 Max=7.95D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.16D+09 Max=3.79D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.67D+09 Max=6.53D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.10D+10 Max=1.28D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.96D+09 Max=9.18D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.32D+09 Max=2.71D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.83D+09 Max=2.21D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.55D+09 Max=1.79D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.28D+09 Max=2.89D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.25D+09 Max=2.54D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.50D+09 Max=1.78D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.49D+09 Max=1.06D+11 LinEq1: Iter= 33 NonCon= 18 RMS=1.16D+09 Max=7.75D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.96D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.54D+08 Max=7.25D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.01D+08 Max=8.62D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.73D+08 Max=5.46D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.93D+08 Max=1.78D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.21D+08 Max=2.16D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.40D+08 Max=2.64D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.98D+08 Max=2.12D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.54D+08 Max=1.19D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.93D+07 Max=6.16D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.96D+07 Max=6.66D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.06D+07 Max=4.06D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.75D+07 Max=2.63D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.12D+07 Max=2.14D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.41D+07 Max=1.25D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.25D+07 Max=1.21D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.39D+06 Max=4.90D+08 LinEq1: Iter= 51 NonCon= 15 RMS=7.39D+06 Max=4.69D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.63D+06 Max=2.97D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.99D+06 Max=3.45D+08 LinEq1: Iter= 54 NonCon= 13 RMS=2.27D+06 Max=1.18D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.26D+06 Max=7.69D+07 LinEq1: Iter= 56 NonCon= 12 RMS=7.74D+05 Max=5.44D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.39D+05 Max=2.22D+07 LinEq1: Iter= 58 NonCon= 12 RMS=3.01D+05 Max=1.44D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.25D+05 Max=8.46D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.05D+05 Max=6.31D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.53D+04 Max=2.94D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.68D+04 Max=2.13D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.94D+04 Max=1.96D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.49D+04 Max=1.32D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.65D+04 Max=2.08D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.89D+03 Max=6.71D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.36D+03 Max=4.37D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.23D+03 Max=2.94D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.01D+03 Max=2.39D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.18D+03 Max=1.08D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.41D+02 Max=5.54D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.66D+02 Max=5.28D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.47D+02 Max=2.23D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.63D+01 Max=5.14D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.54D+01 Max=1.84D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.40D+00 Max=6.93D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.61D+00 Max=1.73D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.51D+00 Max=1.10D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.87D-01 Max=5.94D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.95D-01 Max=2.24D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.84D-01 Max=1.46D+01 LinEq1: Iter= 82 NonCon= 9 RMS=6.79D-02 Max=5.94D+00 LinEq1: Iter= 83 NonCon= 9 RMS=2.28D-02 Max=1.34D+00 LinEq1: Iter= 84 NonCon= 9 RMS=1.19D-02 Max=1.03D+00 LinEq1: Iter= 85 NonCon= 6 RMS=3.67D-03 Max=1.63D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.65D-04 Max=5.94D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.69D-04 Max=3.16D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.45D-05 Max=5.67D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.59D-05 Max=1.62D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.02D-05 Max=5.94D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.01D-06 Max=2.93D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.32D-06 Max=7.56D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.74D-07 Max=4.22D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.84D-07 Max=1.27D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.89D-08 Max=4.68D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.75D-08 Max=3.00D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.57D-08 Max=9.90D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.21D-09 Max=4.10D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.34D-09 Max=2.11D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.05D-09 Max=5.76D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707314D+03 2 -0.777426D-01 0.410401D+03 3 -0.518380D-01 0.697474D-01 0.377531D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.114677D+00 0.452901D+03 3 -0.678445D-01 0.663485D-01 0.419279D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979647D+03 2 -0.151782D+00 0.483353D+03 3 -0.965560D-01 0.629512D-01 0.449303D+03 Isotropic polarizability for W= 0.072323 637.43 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152150D+04 2 -0.487953D+00 0.541493D+03 3 -0.342937D+00 0.517715D-01 0.506882D+03 Isotropic polarizability for W= 0.088645 856.62 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267970D+05 2 0.992525D+01 0.860923D+03 3 0.633300D+01 0.798754D-01 0.818719D+03 Isotropic polarizability for W= 0.123144 -8372.46 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196236D+03 2 0.253247D+01 0.252218D+04 3 0.117427D+01 0.680516D+00 0.191433D+04 Isotropic polarizability for W= 0.140195 1413.43 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645009D+03 2 0.261153D+01 -0.138894D+04 3 0.468855D-02 -0.141313D+01 -0.513831D+03 Isotropic polarizability for W= 0.154452 -849.26 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707314D+03-0.777426D-01-0.518380D-01 2-0.777426D-01 0.410401D+03 0.697474D-01 3-0.518380D-01 0.697474D-01 0.377531D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.114677D+00-0.678445D-01 2-0.114677D+00 0.452901D+03 0.663485D-01 3-0.678445D-01 0.663485D-01 0.419279D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979647D+03-0.151782D+00-0.965560D-01 2-0.151782D+00 0.483353D+03 0.629512D-01 3-0.965560D-01 0.629512D-01 0.449303D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152150D+04-0.487953D+00-0.342937D+00 2-0.487953D+00 0.541493D+03 0.517715D-01 3-0.342937D+00 0.517715D-01 0.506882D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267970D+05 0.992525D+01 0.633300D+01 2 0.992525D+01 0.860923D+03 0.798754D-01 3 0.633300D+01 0.798754D-01 0.818719D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196236D+03 0.253247D+01 0.117427D+01 2 0.253247D+01 0.252218D+04 0.680516D+00 3 0.117427D+01 0.680516D+00 0.191433D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645009D+03 0.261153D+01 0.468855D-02 2 0.261153D+01-0.138894D+04-0.141313D+01 3 0.468855D-02-0.141313D+01-0.513831D+03 Leave Link 1002 at Sat Nov 8 16:00:09 2008, MaxMem= 1009254400 cpu: 251030.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26559 -10.26555 -10.24996 -10.24091 Alpha occ. eigenvalues -- -10.24090 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24224 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98555 -0.84006 -0.80082 -0.66788 Alpha occ. eigenvalues -- -0.66352 -0.56436 -0.51693 -0.50587 -0.46917 Alpha occ. eigenvalues -- -0.44376 -0.43227 -0.40199 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32823 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32375 -0.32132 -0.31728 -0.31674 -0.31255 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30045 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06708 Alpha virt. eigenvalues -- -0.05166 -0.04811 -0.02844 -0.00891 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01758 0.01999 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08169 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09583 0.09779 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13659 0.13680 0.15778 0.16215 0.16768 Alpha virt. eigenvalues -- 0.19886 0.21075 0.21249 0.21328 0.21554 Alpha virt. eigenvalues -- 0.21672 0.21773 0.23981 0.24623 0.25630 Alpha virt. eigenvalues -- 0.25763 0.26112 0.27194 0.27485 0.28517 Alpha virt. eigenvalues -- 0.28701 0.30054 0.30099 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32064 0.32974 0.34498 0.34794 0.35380 Alpha virt. eigenvalues -- 0.36571 0.37031 0.37684 0.38976 0.40923 Alpha virt. eigenvalues -- 0.42076 0.43026 0.44335 0.45500 0.47374 Alpha virt. eigenvalues -- 0.53071 0.54762 0.55179 0.56759 0.56989 Alpha virt. eigenvalues -- 0.57156 0.57397 0.57987 0.58717 0.58765 Alpha virt. eigenvalues -- 0.59854 0.61031 0.62695 0.63447 0.66779 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67414 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68723 0.71431 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74253 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82920 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94881 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03047 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06544 1.08507 1.08731 1.08945 Alpha virt. eigenvalues -- 1.09592 1.12249 1.12373 1.12991 1.13208 Alpha virt. eigenvalues -- 1.13331 1.14230 1.19710 1.20959 1.21200 Alpha virt. eigenvalues -- 1.38346 1.45133 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67172 1.82796 1.83369 2.60553 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42046 3.92857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658809 -0.008756 -0.001492 -0.001595 0.002792 0.089885 2 Ag -0.008756 18.957046 0.086089 0.085710 0.075603 -0.005518 3 Ag -0.001492 0.086089 18.628685 0.016833 0.051501 0.057889 4 Ag -0.001595 0.085710 0.016833 18.629518 0.051899 0.012732 5 Ag 0.002792 0.075603 0.051501 0.051899 18.628241 0.061009 6 Ag 0.089885 -0.005518 0.057889 0.012732 0.061009 18.632521 7 Ag 0.090145 -0.005417 0.012758 0.057709 0.060762 0.047969 8 Ag 0.089847 -0.005441 0.012757 0.057967 0.013086 0.017425 9 Ag 0.089871 -0.005642 0.057852 0.012716 0.013069 0.056944 10 Ag 0.002827 0.075971 0.051309 0.051601 0.018042 0.013091 11 N 0.055463 0.000022 0.000365 0.000376 -0.000586 -0.004409 12 C -0.002346 0.000002 -0.000060 -0.000124 0.000049 -0.002532 13 C -0.002343 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002418 0.000000 0.000000 0.000062 -0.000022 -0.000631 15 H 0.012407 -0.000001 -0.000022 -0.000298 0.000051 0.001941 16 C -0.002410 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000011 19 H 0.002380 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002383 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000368 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090145 0.089847 0.089871 0.002827 0.055463 -0.002346 2 Ag -0.005417 -0.005441 -0.005642 0.075971 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057852 0.051309 0.000365 -0.000060 4 Ag 0.057709 0.057967 0.012716 0.051601 0.000376 -0.000124 5 Ag 0.060762 0.013086 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047969 0.017425 0.056944 0.013091 -0.004409 -0.002532 7 Ag 18.632006 0.056657 0.017356 0.013107 -0.004471 0.002286 8 Ag 0.056657 18.632298 0.048191 0.060836 -0.004325 0.002213 9 Ag 0.017356 0.048191 18.632792 0.060845 -0.004520 -0.002543 10 Ag 0.013107 0.060836 0.060845 18.627703 -0.000587 0.000047 11 N -0.004471 -0.004325 -0.004520 -0.000587 6.325368 0.461960 12 C 0.002286 0.002213 -0.002543 0.000047 0.461960 5.280888 13 C -0.002556 -0.002539 0.002286 0.000048 0.462102 -0.197077 14 C 0.000664 0.000681 -0.000637 -0.000021 -0.043253 0.452349 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026628 0.328437 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043339 -0.028674 17 H 0.001951 0.001924 -0.003221 0.000052 -0.026606 0.006388 18 C 0.000010 0.000008 0.000012 0.000000 -0.035010 -0.076456 19 H -0.000293 -0.000290 0.000152 0.000001 0.003464 -0.017994 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000799 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000180 0.004179 13 14 15 16 17 18 1 Ag -0.002343 -0.002418 0.012407 -0.002410 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000631 0.001941 0.000670 -0.003257 0.000011 7 Ag -0.002556 0.000664 -0.003246 -0.000635 0.001951 0.000010 8 Ag -0.002539 0.000681 -0.003282 -0.000621 0.001924 0.000008 9 Ag 0.002286 -0.000637 0.001951 0.000657 -0.003221 0.000012 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462102 -0.043253 -0.026628 -0.043339 -0.026606 -0.035010 12 C -0.197077 0.452349 0.328437 -0.028674 0.006388 -0.076456 13 C 5.281269 -0.028821 0.006398 0.452339 0.328398 -0.076299 14 C -0.028821 5.090183 -0.050770 -0.057361 -0.000954 0.527531 15 H 0.006398 -0.050770 0.482391 -0.000962 -0.000069 0.004427 16 C 0.452339 -0.057361 -0.000962 5.089030 -0.050683 0.527764 17 H 0.328398 -0.000954 -0.000069 -0.050683 0.482335 0.004415 18 C -0.076299 0.527531 0.004427 0.527764 0.004415 5.005571 19 H 0.000805 0.312985 0.001985 0.004612 0.000004 -0.018084 20 H -0.018074 0.004630 0.000004 0.312894 0.001975 -0.018133 21 H 0.004178 -0.024659 -0.000068 -0.024571 -0.000068 0.324384 19 20 21 1 Ag 0.002380 0.002383 0.000368 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000290 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003464 0.003477 -0.000180 12 C -0.017994 0.000799 0.004179 13 C 0.000805 -0.018074 0.004178 14 C 0.312985 0.004630 -0.024659 15 H 0.001985 0.000004 -0.000068 16 C 0.004612 0.312894 -0.024571 17 H 0.000004 0.001975 -0.000068 18 C -0.018084 -0.018133 0.324384 19 H 0.472793 -0.000076 -0.001632 20 H -0.000076 0.473481 -0.001645 21 H -0.001632 -0.001645 0.476982 Mulliken atomic charges: 1 1 Ag -0.084405 2 Ag -0.249670 3 Ag 0.025906 4 Ag 0.024988 5 Ag 0.024429 6 Ag 0.022183 7 Ag 0.023100 8 Ag 0.022471 9 Ag 0.022176 10 Ag 0.025104 11 N -0.118681 12 C -0.211792 13 C -0.212210 14 C -0.179538 15 H 0.245307 16 C -0.178730 17 H 0.245354 18 C -0.166401 19 H 0.239048 20 H 0.238573 21 H 0.242789 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084405 2 Ag -0.249670 3 Ag 0.025906 4 Ag 0.024988 5 Ag 0.024429 6 Ag 0.022183 7 Ag 0.023100 8 Ag 0.022471 9 Ag 0.022176 10 Ag 0.025104 11 N -0.118681 12 C 0.033515 13 C 0.033144 14 C 0.059509 15 H 0.000000 16 C 0.059843 17 H 0.000000 18 C 0.076387 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6230 Y= -0.0016 Z= -0.0010 Tot= 9.6230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8934 YY= -226.3518 ZZ= -236.6871 XY= 0.0476 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0840 YY= -11.3744 ZZ= -21.7097 XY= 0.0476 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9823 YYY= 0.0309 ZZZ= 0.0583 XYY= 64.5071 XXY= 0.0492 XXZ= -0.0049 XZZ= 135.7926 YZZ= 0.0271 YYZ= 0.0096 XYZ= -0.1868 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10466.6209 YYYY= -2406.2168 ZZZZ= -2207.0669 XXXY= 0.4841 XXXZ= 0.8199 YYYX= -0.1172 YYYZ= -0.0373 ZZZX= -0.3240 ZZZY= -0.2147 XXYY= -2540.1088 XXZZ= -3001.2627 YYZZ= -782.7005 XXYZ= 1.2831 YYXZ= -0.0293 ZZXY= -0.1217 N-N= 3.261258724068D+03 E-N=-1.023201040208D+04 KE= 7.865505199385D+02 Exact polarizability: 707.314 -0.078 410.401 -0.052 0.070 377.531 Approx polarizability:1513.037 -0.1351091.874 -0.054 0.1821004.300 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Nov 8 16:00:11 2008, MaxMem= 1009254400 cpu: 35.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 14 IXYZ=2 IStep= 1. Leave Link 106 at Sat Nov 8 16:00:11 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2902890227 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Nov 8 16:00:11 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sat Nov 8 16:00:19 2008, MaxMem= 1009254400 cpu: 270.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Nov 8 16:00:19 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Nov 8 16:00:20 2008, MaxMem= 1009254400 cpu: 9.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564504059 DIIS: error= 3.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564504059 IErMin= 1 ErrMin= 3.17D-05 ErrMax= 3.17D-05 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.11D-06 MaxDP=2.76D-04 OVMax= 1.89D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.11D-06 CP: 1.00D+00 E= -1706.29564545588 Delta-E= -0.000000415296 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564545588 IErMin= 2 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 4.48D-08 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D+00 0.805D+00 Coeff: 0.195D+00 0.805D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.84D-04 DE=-4.15D-07 OVMax= 1.91D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 9.62D-01 E= -1706.29564543302 Delta-E= 0.000000022862 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564545588 IErMin= 2 ErrMin= 2.06D-05 ErrMax= 3.10D-05 EMaxC= 1.00D-01 BMatC= 6.23D-08 BMatP= 4.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.729D-02 0.545D+00 0.463D+00 Coeff: -0.729D-02 0.545D+00 0.463D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.02D-04 DE= 2.29D-08 OVMax= 1.26D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.62D-07 CP: 1.00D+00 9.96D-01 3.55D-01 E= -1706.29564549816 Delta-E= -0.000000065139 Rises=F Damp=F DIIS: error= 8.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564549816 IErMin= 4 ErrMin= 8.61D-06 ErrMax= 8.61D-06 EMaxC= 1.00D-01 BMatC= 5.07D-09 BMatP= 4.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.325D+00 0.317D+00 0.371D+00 Coeff: -0.133D-01 0.325D+00 0.317D+00 0.371D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.73D-07 MaxDP=1.96D-05 DE=-6.51D-08 OVMax= 3.95D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 9.98D-01 4.57D-01 3.14D-01 E= -1706.29564550835 Delta-E= -0.000000010187 Rises=F Damp=F DIIS: error= 9.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564550835 IErMin= 5 ErrMin= 9.03D-07 ErrMax= 9.03D-07 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 5.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-02 0.854D-01 0.102D+00 0.189D+00 0.629D+00 Coeff: -0.563D-02 0.854D-01 0.102D+00 0.189D+00 0.629D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=9.61D-06 DE=-1.02D-08 OVMax= 1.49D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 9.98D-01 4.43D-01 5.24D-01 4.81D-01 E= -1706.29564550855 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 6.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564550855 IErMin= 6 ErrMin= 6.96D-07 ErrMax= 6.96D-07 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-02 0.113D-01 0.273D-01 0.817D-01 0.476D+00 0.405D+00 Coeff: -0.206D-02 0.113D-01 0.273D-01 0.817D-01 0.476D+00 0.405D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=4.91D-06 DE=-2.04D-10 OVMax= 7.52D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 1.00D+00 9.98D-01 4.57D-01 4.35D-01 7.42D-01 CP: 4.74D-01 E= -1706.29564550972 Delta-E= -0.000000001171 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564550972 IErMin= 7 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 3.05D-12 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-03-0.402D-02 0.297D-02 0.233D-01 0.182D+00 0.204D+00 Coeff-Com: 0.593D+00 Coeff: -0.385D-03-0.402D-02 0.297D-02 0.233D-01 0.182D+00 0.204D+00 Coeff: 0.593D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=5.81D-07 DE=-1.17D-09 OVMax= 1.11D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.08D-09 CP: 1.00D+00 9.98D-01 4.55D-01 4.50D-01 7.28D-01 CP: 5.25D-01 7.82D-01 E= -1706.29564550842 Delta-E= 0.000000001303 Rises=F Damp=F DIIS: error= 6.77D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564550972 IErMin= 8 ErrMin= 6.77D-08 ErrMax= 6.77D-08 EMaxC= 1.00D-01 BMatC= 2.88D-13 BMatP= 3.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-03-0.329D-02-0.211D-02-0.827D-03 0.180D-01 0.323D-01 Coeff-Com: 0.260D+00 0.695D+00 Coeff: 0.116D-03-0.329D-02-0.211D-02-0.827D-03 0.180D-01 0.323D-01 Coeff: 0.260D+00 0.695D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=1.93D-07 DE= 1.30D-09 OVMax= 4.10D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 3.22D-09 CP: 1.00D+00 9.98D-01 4.56D-01 4.49D-01 7.37D-01 CP: 5.20D-01 8.50D-01 8.80D-01 E= -1706.29564550967 Delta-E= -0.000000001248 Rises=F Damp=F DIIS: error= 3.10D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.29564550972 IErMin= 9 ErrMin= 3.10D-08 ErrMax= 3.10D-08 EMaxC= 1.00D-01 BMatC= 6.19D-14 BMatP= 2.88D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.981D-04-0.141D-02-0.148D-02-0.321D-02-0.107D-01-0.427D-02 Coeff-Com: 0.825D-01 0.397D+00 0.541D+00 Coeff: 0.981D-04-0.141D-02-0.148D-02-0.321D-02-0.107D-01-0.427D-02 Coeff: 0.825D-01 0.397D+00 0.541D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.67D-09 MaxDP=6.70D-08 DE=-1.25D-09 OVMax= 1.47D-07 SCF Done: E(RB+HF-LYP) = -1706.29564551 A.U. after 9 cycles Convg = 0.1674D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865524242352D+02 PE=-1.023207470794D+04 EE= 4.477936349175D+03 Leave Link 502 at Sat Nov 8 16:00:43 2008, MaxMem= 1009254400 cpu: 1075.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12032577D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44881934D-01 Leave Link 801 at Sat Nov 8 16:00:43 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=1.00D+03 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.13D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.89D+02 Max=2.88D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.23D+03 Max=9.60D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.49D+04 Max=3.62D+06 LinEq1: Iter= 5 NonCon= 21 RMS=5.02D+04 Max=5.07D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.26D+05 Max=1.37D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.93D+05 Max=2.47D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.24D+05 Max=1.25D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.56D+05 Max=2.89D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.62D+05 Max=1.01D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.72D+06 Max=4.57D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.10D+07 Max=1.02D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.29D+07 Max=2.39D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.48D+07 Max=3.63D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.29D+07 Max=6.74D+09 LinEq1: Iter= 16 NonCon= 21 RMS=2.65D+08 Max=3.21D+10 LinEq1: Iter= 17 NonCon= 21 RMS=5.50D+08 Max=4.36D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.86D+08 Max=7.47D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.32D+09 Max=1.47D+11 LinEq1: Iter= 20 NonCon= 21 RMS=3.94D+09 Max=5.84D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.74D+09 Max=7.31D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.05D+09 Max=3.74D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.53D+09 Max=6.34D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.08D+10 Max=1.26D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.80D+09 Max=9.05D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.16D+09 Max=2.42D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.16D+09 Max=1.44D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.01D+09 Max=1.66D+11 LinEq1: Iter= 29 NonCon= 20 RMS=2.20D+09 Max=2.94D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.23D+09 Max=2.09D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.35D+09 Max=1.67D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.51D+09 Max=7.53D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.14D+09 Max=7.58D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.86D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.62D+08 Max=8.36D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.55D+08 Max=9.88D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.80D+08 Max=5.94D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.91D+08 Max=2.06D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.18D+08 Max=2.19D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.41D+08 Max=2.72D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.91D+08 Max=2.01D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.55D+08 Max=1.31D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.57D+07 Max=6.07D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.83D+07 Max=6.65D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.89D+07 Max=3.67D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.71D+07 Max=2.76D+09 LinEq1: Iter= 47 NonCon= 18 RMS=1.96D+07 Max=1.87D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.45D+07 Max=1.21D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.17D+07 Max=1.30D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.39D+06 Max=5.22D+08 LinEq1: Iter= 51 NonCon= 15 RMS=7.35D+06 Max=3.66D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.33D+06 Max=2.80D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.81D+06 Max=3.73D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.04D+06 Max=1.11D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.31D+07 LinEq1: Iter= 56 NonCon= 12 RMS=9.25D+05 Max=7.42D+07 LinEq1: Iter= 57 NonCon= 12 RMS=5.13D+05 Max=2.16D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.31D+05 Max=1.58D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.45D+05 Max=9.32D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.27D+05 Max=7.39D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.52D+04 Max=3.01D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.58D+04 Max=2.31D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.16D+04 Max=1.76D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.02D+04 Max=1.20D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.50D+04 Max=1.86D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.14D+03 Max=6.08D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.33D+03 Max=3.70D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.76D+03 Max=2.42D+05 LinEq1: Iter= 69 NonCon= 9 RMS=2.96D+03 Max=2.28D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.13D+03 Max=1.07D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.28D+02 Max=5.55D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.63D+02 Max=5.25D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.17D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.53D+01 Max=5.10D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.48D+01 Max=1.78D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.29D+00 Max=7.46D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.58D+00 Max=2.25D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.71D+00 Max=1.11D+02 LinEq1: Iter= 79 NonCon= 9 RMS=8.29D-01 Max=7.22D+01 LinEq1: Iter= 80 NonCon= 9 RMS=3.19D-01 Max=2.49D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.93D-01 Max=1.44D+01 LinEq1: Iter= 82 NonCon= 9 RMS=6.94D-02 Max=5.15D+00 LinEq1: Iter= 83 NonCon= 9 RMS=2.32D-02 Max=1.09D+00 LinEq1: Iter= 84 NonCon= 8 RMS=1.22D-02 Max=1.03D+00 LinEq1: Iter= 85 NonCon= 6 RMS=3.64D-03 Max=1.62D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.53D-04 Max=5.89D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.66D-04 Max=3.15D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.28D-05 Max=5.55D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.55D-05 Max=1.58D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.02D-05 Max=5.89D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.07D-06 Max=2.96D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.35D-06 Max=7.75D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.96D-07 Max=4.43D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.94D-07 Max=1.26D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.95D-08 Max=4.72D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.75D-08 Max=3.04D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.61D-08 Max=1.01D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.31D-09 Max=4.26D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.43D-09 Max=2.16D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.07D-09 Max=5.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707309D+03 2 -0.787896D-01 0.410402D+03 3 -0.518838D-01 0.697855D-01 0.377533D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853852D+03 2 -0.119792D+00 0.452902D+03 3 -0.678511D-01 0.663950D-01 0.419281D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979656D+03 2 -0.162670D+00 0.483355D+03 3 -0.966343D-01 0.629932D-01 0.449305D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152167D+04 2 -0.533622D+00 0.541496D+03 3 -0.343275D+00 0.518410D-01 0.506884D+03 Isotropic polarizability for W= 0.088645 856.68 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268032D+05 2 0.120030D+02 0.860952D+03 3 0.633901D+01 0.794615D-01 0.818725D+03 Isotropic polarizability for W= 0.123144 -8374.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196155D+03 2 0.266724D+01 0.252381D+04 3 0.117518D+01 0.686226D+00 0.191359D+04 Isotropic polarizability for W= 0.140195 1413.75 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644864D+03 2 0.265093D+01 -0.138574D+04 3 0.330222D-02 -0.141037D+01 -0.512122D+03 Isotropic polarizability for W= 0.154452 -847.58 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707309D+03-0.787896D-01-0.518838D-01 2-0.787896D-01 0.410402D+03 0.697855D-01 3-0.518838D-01 0.697855D-01 0.377533D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853852D+03-0.119792D+00-0.678511D-01 2-0.119792D+00 0.452902D+03 0.663950D-01 3-0.678511D-01 0.663950D-01 0.419281D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979656D+03-0.162670D+00-0.966343D-01 2-0.162670D+00 0.483355D+03 0.629932D-01 3-0.966343D-01 0.629932D-01 0.449305D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152167D+04-0.533622D+00-0.343275D+00 2-0.533622D+00 0.541496D+03 0.518410D-01 3-0.343275D+00 0.518410D-01 0.506884D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268032D+05 0.120030D+02 0.633901D+01 2 0.120030D+02 0.860952D+03 0.794615D-01 3 0.633901D+01 0.794615D-01 0.818725D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196155D+03 0.266724D+01 0.117518D+01 2 0.266724D+01 0.252381D+04 0.686226D+00 3 0.117518D+01 0.686226D+00 0.191359D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644864D+03 0.265093D+01 0.330222D-02 2 0.265093D+01-0.138574D+04-0.141037D+01 3 0.330222D-02-0.141037D+01-0.512122D+03 Leave Link 1002 at Sat Nov 8 17:25:45 2008, MaxMem= 1009254400 cpu: 242913.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37982 -10.26557 -10.26555 -10.24984 -10.24090 Alpha occ. eigenvalues -- -10.24088 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57531 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98561 -0.84029 -0.80080 -0.66786 Alpha occ. eigenvalues -- -0.66354 -0.56442 -0.51701 -0.50564 -0.46905 Alpha occ. eigenvalues -- -0.44391 -0.43234 -0.40196 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33243 -0.32917 -0.32826 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32384 -0.32132 -0.31728 -0.31675 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27572 -0.21900 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06701 Alpha virt. eigenvalues -- -0.05164 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08171 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09596 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13642 0.13682 0.15778 0.16214 0.16766 Alpha virt. eigenvalues -- 0.19884 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21756 0.23987 0.24626 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26110 0.27196 0.27484 0.28507 Alpha virt. eigenvalues -- 0.28701 0.30052 0.30096 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32058 0.32972 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36602 0.37026 0.37685 0.38984 0.40922 Alpha virt. eigenvalues -- 0.42086 0.43036 0.44332 0.45500 0.47389 Alpha virt. eigenvalues -- 0.53074 0.54780 0.55219 0.56761 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57403 0.58003 0.58717 0.58775 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62751 0.63456 0.66777 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67470 0.67745 Alpha virt. eigenvalues -- 0.67889 0.68722 0.71429 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76639 Alpha virt. eigenvalues -- 0.76655 0.76729 0.79799 0.82917 0.86139 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92014 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94878 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03038 1.04123 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06546 1.08507 1.08764 1.08948 Alpha virt. eigenvalues -- 1.09592 1.12217 1.12383 1.12990 1.13192 Alpha virt. eigenvalues -- 1.13331 1.14204 1.19710 1.20959 1.21184 Alpha virt. eigenvalues -- 1.38330 1.45170 1.51883 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67158 1.82796 1.83370 2.60528 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42034 3.92849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658790 -0.008757 -0.001490 -0.001594 0.002796 0.089879 2 Ag -0.008757 18.957052 0.086090 0.085709 0.075602 -0.005520 3 Ag -0.001490 0.086090 18.628679 0.016833 0.051500 0.057887 4 Ag -0.001594 0.085709 0.016833 18.629529 0.051902 0.012731 5 Ag 0.002796 0.075602 0.051500 0.051902 18.628241 0.061005 6 Ag 0.089879 -0.005520 0.057887 0.012731 0.061005 18.632526 7 Ag 0.090146 -0.005415 0.012758 0.057707 0.060764 0.047972 8 Ag 0.089849 -0.005438 0.012758 0.057964 0.013086 0.017429 9 Ag 0.089866 -0.005644 0.057850 0.012714 0.013068 0.056945 10 Ag 0.002830 0.075970 0.051308 0.051604 0.018042 0.013089 11 N 0.055475 0.000022 0.000365 0.000376 -0.000586 -0.004415 12 C -0.002358 0.000002 -0.000060 -0.000124 0.000049 -0.002535 13 C -0.002337 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002406 0.000000 0.000000 0.000062 -0.000022 -0.000629 15 H 0.012399 -0.000001 -0.000021 -0.000297 0.000050 0.001940 16 C -0.002401 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012334 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003747 0.000000 -0.000002 -0.000002 0.000000 0.000008 19 H 0.002393 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002378 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000366 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090146 0.089849 0.089866 0.002830 0.055475 -0.002358 2 Ag -0.005415 -0.005438 -0.005644 0.075970 0.000022 0.000002 3 Ag 0.012758 0.012758 0.057850 0.051308 0.000365 -0.000060 4 Ag 0.057707 0.057964 0.012714 0.051604 0.000376 -0.000124 5 Ag 0.060764 0.013086 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047972 0.017429 0.056945 0.013089 -0.004415 -0.002535 7 Ag 18.632008 0.056657 0.017360 0.013108 -0.004467 0.002289 8 Ag 0.056657 18.632300 0.048194 0.060837 -0.004321 0.002216 9 Ag 0.017360 0.048194 18.632797 0.060841 -0.004525 -0.002547 10 Ag 0.013108 0.060837 0.060841 18.627702 -0.000587 0.000047 11 N -0.004467 -0.004321 -0.004525 -0.000587 6.325541 0.462058 12 C 0.002289 0.002216 -0.002547 0.000047 0.462058 5.281528 13 C -0.002557 -0.002540 0.002285 0.000048 0.461983 -0.197119 14 C 0.000664 0.000681 -0.000634 -0.000021 -0.043413 0.452442 15 H -0.003245 -0.003281 0.001950 0.000047 -0.026613 0.328355 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043316 -0.028902 17 H 0.001950 0.001924 -0.003221 0.000052 -0.026621 0.006385 18 C 0.000012 0.000009 0.000010 0.000000 -0.035049 -0.076199 19 H -0.000293 -0.000291 0.000152 0.000001 0.003489 -0.018123 20 H 0.000152 0.000149 -0.000291 0.000001 0.003477 0.000816 21 H -0.000014 -0.000013 -0.000014 0.000000 -0.000183 0.004170 13 14 15 16 17 18 1 Ag -0.002337 -0.002406 0.012399 -0.002401 0.012334 -0.003747 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000297 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000050 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000629 0.001940 0.000671 -0.003257 0.000008 7 Ag -0.002557 0.000664 -0.003245 -0.000635 0.001950 0.000012 8 Ag -0.002540 0.000681 -0.003281 -0.000621 0.001924 0.000009 9 Ag 0.002285 -0.000634 0.001950 0.000657 -0.003221 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.461983 -0.043413 -0.026613 -0.043316 -0.026621 -0.035049 12 C -0.197119 0.452442 0.328355 -0.028902 0.006385 -0.076199 13 C 5.281304 -0.028737 0.006371 0.452518 0.328403 -0.076394 14 C -0.028737 5.088233 -0.050602 -0.057349 -0.000962 0.527971 15 H 0.006371 -0.050602 0.482184 -0.000954 -0.000069 0.004402 16 C 0.452518 -0.057349 -0.000954 5.089268 -0.050674 0.527740 17 H 0.328403 -0.000962 -0.000069 -0.050674 0.482346 0.004417 18 C -0.076394 0.527971 0.004402 0.527740 0.004417 5.005238 19 H 0.000809 0.312799 0.001959 0.004635 0.000004 -0.018209 20 H -0.018040 0.004617 0.000004 0.312868 0.001970 -0.018149 21 H 0.004175 -0.024576 -0.000068 -0.024655 -0.000068 0.324397 19 20 21 1 Ag 0.002393 0.002378 0.000366 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000149 -0.000013 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003489 0.003477 -0.000183 12 C -0.018123 0.000816 0.004170 13 C 0.000809 -0.018040 0.004175 14 C 0.312799 0.004617 -0.024576 15 H 0.001959 0.000004 -0.000068 16 C 0.004635 0.312868 -0.024655 17 H 0.000004 0.001970 -0.000068 18 C -0.018209 -0.018149 0.324397 19 H 0.474160 -0.000076 -0.001663 20 H -0.000076 0.473498 -0.001649 21 H -0.001663 -0.001649 0.476821 Mulliken atomic charges: 1 1 Ag -0.084410 2 Ag -0.249671 3 Ag 0.025913 4 Ag 0.024978 5 Ag 0.024429 6 Ag 0.022195 7 Ag 0.023081 8 Ag 0.022453 9 Ag 0.022188 10 Ag 0.025104 11 N -0.118689 12 C -0.212391 13 C -0.212268 14 C -0.178118 15 H 0.245493 16 C -0.178869 17 H 0.245360 18 C -0.166455 19 H 0.238114 20 H 0.238574 21 H 0.242989 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084410 2 Ag -0.249671 3 Ag 0.025913 4 Ag 0.024978 5 Ag 0.024429 6 Ag 0.022195 7 Ag 0.023081 8 Ag 0.022453 9 Ag 0.022188 10 Ag 0.025104 11 N -0.118689 12 C 0.033102 13 C 0.033092 14 C 0.059996 15 H 0.000000 16 C 0.059705 17 H 0.000000 18 C 0.076534 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.8798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6222 Y= -0.0019 Z= -0.0010 Tot= 9.6222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9060 YY= -226.3579 ZZ= -236.6846 XY= 0.0557 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0768 YY= -11.3751 ZZ= -21.7017 XY= 0.0557 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.8528 YYY= 0.0502 ZZZ= 0.0583 XYY= 64.5645 XXY= -0.0487 XXZ= -0.0054 XZZ= 135.7717 YZZ= 0.0377 YYZ= 0.0095 XYZ= -0.1865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.7807 YYYY= -2406.1319 ZZZZ= -2207.0586 XXXY= 1.4585 XXXZ= 0.8251 YYYX= -0.2352 YYYZ= -0.0374 ZZZX= -0.3239 ZZZY= -0.2147 XXYY= -2540.5950 XXZZ= -3001.0954 YYZZ= -782.6789 XXYZ= 1.2809 YYXZ= -0.0289 ZZXY= -0.2015 N-N= 3.261290289023D+03 E-N=-1.023207470535D+04 KE= 7.865524242352D+02 Exact polarizability: 707.309 -0.079 410.402 -0.052 0.070 377.533 Approx polarizability:1513.013 -0.1101091.838 -0.054 0.1821004.308 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Nov 8 17:25:47 2008, MaxMem= 1009254400 cpu: 49.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 14 IXYZ=2 IStep= 2. Leave Link 106 at Sat Nov 8 17:25:47 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2744525814 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Nov 8 17:25:48 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sat Nov 8 17:25:56 2008, MaxMem= 1009254400 cpu: 375.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Nov 8 17:25:56 2008, MaxMem= 1009254400 cpu: 5.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Nov 8 17:25:57 2008, MaxMem= 1009254400 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564616932 DIIS: error= 4.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564616932 IErMin= 1 ErrMin= 4.03D-05 ErrMax= 4.03D-05 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=1.90D-04 OVMax= 1.23D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.14D-06 CP: 1.00D+00 E= -1706.29564651581 Delta-E= -0.000000346492 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564651581 IErMin= 2 ErrMin= 3.29D-06 ErrMax= 3.29D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-01 0.108D+01 Coeff: -0.849D-01 0.108D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=1.82D-05 DE=-3.46D-07 OVMax= 1.96D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.72D-07 CP: 1.00D+00 1.06D+00 E= -1706.29564651956 Delta-E= -0.000000003747 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564651956 IErMin= 3 ErrMin= 5.26D-07 ErrMax= 5.26D-07 EMaxC= 1.00D-01 BMatC= 3.36D-11 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-01 0.126D+00 0.885D+00 Coeff: -0.112D-01 0.126D+00 0.885D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.76D-06 DE=-3.75D-09 OVMax= 1.14D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.06D+00 9.75D-01 E= -1706.29564651942 Delta-E= 0.000000000132 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.29564651956 IErMin= 3 ErrMin= 5.26D-07 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 3.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-03-0.607D-02 0.662D+00 0.344D+00 Coeff: -0.570D-03-0.607D-02 0.662D+00 0.344D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.51D-08 MaxDP=2.31D-06 DE= 1.32D-10 OVMax= 8.53D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.86D-08 CP: 1.00D+00 1.06D+00 1.05D+00 3.99D-01 E= -1706.29564651964 Delta-E= -0.000000000218 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564651964 IErMin= 5 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 3.39D-12 BMatP= 3.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-02-0.270D-01 0.212D+00 0.180D+00 0.633D+00 Coeff: 0.174D-02-0.270D-01 0.212D+00 0.180D+00 0.633D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=5.13D-07 DE=-2.18D-10 OVMax= 1.69D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.06D+00 1.06D+00 4.22D-01 7.23D-01 E= -1706.29564651976 Delta-E= -0.000000000121 Rises=F Damp=F DIIS: error= 4.62D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564651976 IErMin= 6 ErrMin= 4.62D-08 ErrMax= 4.62D-08 EMaxC= 1.00D-01 BMatC= 4.42D-13 BMatP= 3.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.144D-01 0.532D-01 0.773D-01 0.329D+00 0.553D+00 Coeff: 0.101D-02-0.144D-01 0.532D-01 0.773D-01 0.329D+00 0.553D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.77D-09 MaxDP=1.93D-07 DE=-1.21D-10 OVMax= 2.85D-07 SCF Done: E(RB+HF-LYP) = -1706.29564652 A.U. after 6 cycles Convg = 0.5766D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514648542D+02 PE=-1.023204244383D+04 EE= 4.477920879872D+03 Leave Link 502 at Sat Nov 8 17:26:15 2008, MaxMem= 1009254400 cpu: 721.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031875D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882866D-01 Leave Link 801 at Sat Nov 8 17:26:15 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.90D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.27D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.24D+05 Max=1.27D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.51D+05 Max=2.64D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.41D+05 Max=9.84D+07 LinEq1: Iter= 11 NonCon= 21 RMS=3.75D+06 Max=4.36D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.13D+07 Max=1.05D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.44D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.89D+07 Max=1.08D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.09D+08 Max=2.26D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.20D+08 Max=3.93D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.15D+08 Max=8.36D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.31D+09 Max=1.50D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.31D+09 Max=5.48D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.91D+09 Max=7.57D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.10D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.57D+09 Max=6.39D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.08D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.11D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.11D+09 Max=2.56D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.13D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.04D+09 Max=1.24D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.10D+09 Max=2.86D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.11D+09 Max=2.03D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.37D+09 Max=1.65D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.51D+09 Max=9.67D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.65D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.90D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.19D+08 Max=7.65D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.43D+08 Max=9.51D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.84D+08 Max=5.82D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.00D+08 Max=1.97D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.58D+08 Max=2.66D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.96D+08 Max=2.87D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.12D+08 Max=1.86D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.58D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.83D+07 Max=6.19D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.94D+07 Max=6.79D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.00D+07 Max=3.88D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.70D+07 Max=2.69D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.00D+07 Max=1.96D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.42D+07 Max=1.24D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.13D+07 Max=1.24D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.00D+06 Max=5.03D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.82D+06 Max=4.00D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.91D+06 Max=3.21D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.82D+06 Max=3.77D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.20D+06 Max=1.15D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.69D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.54D+05 Max=4.82D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.89D+05 Max=2.18D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.23D+05 Max=1.71D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.37D+05 Max=8.97D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.19D+05 Max=7.04D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.50D+04 Max=2.99D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.56D+04 Max=2.27D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.46D+04 Max=1.43D+06 LinEq1: Iter= 64 NonCon= 9 RMS=1.83D+04 Max=9.34D+05 LinEq1: Iter= 65 NonCon= 9 RMS=1.49D+04 Max=1.96D+06 LinEq1: Iter= 66 NonCon= 9 RMS=8.73D+03 Max=5.92D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.36D+03 Max=4.14D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.72D+03 Max=2.05D+05 LinEq1: Iter= 69 NonCon= 9 RMS=2.90D+03 Max=2.19D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.11D+03 Max=1.05D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.39D+02 Max=5.64D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.70D+02 Max=5.33D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.49D+02 Max=2.19D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.77D+01 Max=5.00D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.63D+01 Max=1.87D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.61D+00 Max=7.75D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.41D+00 Max=2.17D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.61D+00 Max=1.14D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.78D-01 Max=4.01D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.72D-01 Max=1.62D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.52D-01 Max=8.14D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.52D-02 Max=2.73D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.61D-02 Max=1.33D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.31D-03 Max=8.94D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.12D-03 Max=2.86D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.11D-04 Max=6.01D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.81D-04 Max=3.13D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.29D-05 Max=5.50D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.55D-05 Max=1.62D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.01D-05 Max=5.43D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.05D-06 Max=2.95D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.32D-06 Max=7.67D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.82D-07 Max=4.38D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.90D-07 Max=1.32D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.72D-08 Max=4.66D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.62D-08 Max=3.01D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.56D-08 Max=9.96D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.25D-09 Max=3.42D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.22D-09 Max=1.99D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.10D-09 Max=5.76D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707312D+03 2 -0.782442D-01 0.410401D+03 3 -0.589966D-01 0.771268D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853852D+03 2 -0.117230D+00 0.452902D+03 3 -0.739018D-01 0.740780D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.157230D+00 0.483354D+03 3 -0.104499D+00 0.706328D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510693D+00 0.541494D+03 3 -0.357080D+00 0.594504D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268006D+05 2 0.109594D+02 0.860937D+03 3 0.662509D+01 0.809219D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.66 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.259961D+01 0.252299D+04 3 0.117380D+01 0.700838D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644938D+03 2 0.263093D+01 -0.138735D+04 3 0.910243D-01 -0.135818D+01 -0.512979D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707312D+03-0.782442D-01-0.589966D-01 2-0.782442D-01 0.410401D+03 0.771268D-01 3-0.589966D-01 0.771268D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853852D+03-0.117230D+00-0.739018D-01 2-0.117230D+00 0.452902D+03 0.740780D-01 3-0.739018D-01 0.740780D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.157230D+00-0.104499D+00 2-0.157230D+00 0.483354D+03 0.706328D-01 3-0.104499D+00 0.706328D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510693D+00-0.357080D+00 2-0.510693D+00 0.541494D+03 0.594504D-01 3-0.357080D+00 0.594504D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268006D+05 0.109594D+02 0.662509D+01 2 0.109594D+02 0.860937D+03 0.809219D-01 3 0.662509D+01 0.809219D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.259961D+01 0.117380D+01 2 0.259961D+01 0.252299D+04 0.700838D+00 3 0.117380D+01 0.700838D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644938D+03 0.263093D+01 0.910243D-01 2 0.263093D+01-0.138735D+04-0.135818D+01 3 0.910243D-01-0.135818D+01-0.512979D+03 Leave Link 1002 at Sat Nov 8 18:50:46 2008, MaxMem= 1009254400 cpu: 240170.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55198 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67414 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76639 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45151 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002793 0.089884 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075602 -0.005518 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051502 0.057886 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051901 0.012731 5 Ag 0.002793 0.075602 0.051502 0.051901 18.628244 0.061005 6 Ag 0.089884 -0.005518 0.057886 0.012731 0.061005 18.632523 7 Ag 0.090144 -0.005415 0.012759 0.057708 0.060763 0.047971 8 Ag 0.089850 -0.005441 0.012757 0.057965 0.013085 0.017424 9 Ag 0.089867 -0.005644 0.057853 0.012715 0.013069 0.056945 10 Ag 0.002830 0.075971 0.051307 0.051602 0.018042 0.013089 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004413 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000632 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003259 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090144 0.089850 0.089867 0.002830 0.055469 -0.002352 2 Ag -0.005415 -0.005441 -0.005644 0.075971 0.000022 0.000002 3 Ag 0.012759 0.012757 0.057853 0.051307 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060763 0.013085 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047971 0.017424 0.056945 0.013089 -0.004413 -0.002533 7 Ag 18.631994 0.056657 0.017361 0.013108 -0.004470 0.002288 8 Ag 0.056657 18.632312 0.048192 0.060837 -0.004322 0.002214 9 Ag 0.017361 0.048192 18.632795 0.060845 -0.004521 -0.002545 10 Ag 0.013108 0.060837 0.060845 18.627700 -0.000587 0.000047 11 N -0.004470 -0.004322 -0.004521 -0.000587 6.325454 0.462009 12 C 0.002288 0.002214 -0.002545 0.000047 0.462009 5.281207 13 C -0.002556 -0.002540 0.002285 0.000048 0.462042 -0.197097 14 C 0.000663 0.000682 -0.000634 -0.000021 -0.043333 0.452396 15 H -0.003244 -0.003284 0.001950 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000658 -0.000022 -0.043328 -0.028787 17 H 0.001950 0.001925 -0.003220 0.000052 -0.026614 0.006386 18 C 0.000012 0.000008 0.000010 0.000000 -0.035029 -0.076328 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000632 0.001941 0.000670 -0.003259 0.000010 7 Ag -0.002556 0.000663 -0.003244 -0.000635 0.001950 0.000012 8 Ag -0.002540 0.000682 -0.003284 -0.000621 0.001925 0.000008 9 Ag 0.002285 -0.000634 0.001950 0.000658 -0.003220 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197097 0.452396 0.328396 -0.028787 0.006386 -0.076328 13 C 5.281286 -0.028780 0.006385 0.452428 0.328401 -0.076346 14 C -0.028780 5.089209 -0.050686 -0.057355 -0.000958 0.527750 15 H 0.006385 -0.050686 0.482288 -0.000958 -0.000069 0.004415 16 C 0.452428 -0.057355 -0.000958 5.089148 -0.050679 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050679 0.482340 0.004416 18 C -0.076346 0.527750 0.004415 0.527752 0.004416 5.005404 19 H 0.000807 0.312893 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024618 -0.000068 -0.024612 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312893 0.004624 -0.024618 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024612 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249671 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024427 6 Ag 0.022200 7 Ag 0.023099 8 Ag 0.022454 9 Ag 0.022172 10 Ag 0.025106 11 N -0.118685 12 C -0.212091 13 C -0.212239 14 C -0.178828 15 H 0.245400 16 C -0.178799 17 H 0.245357 18 C -0.166428 19 H 0.238580 20 H 0.238573 21 H 0.242888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249671 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024427 6 Ag 0.022200 7 Ag 0.023099 8 Ag 0.022454 9 Ag 0.022172 10 Ag 0.025106 11 N -0.118685 12 C 0.033309 13 C 0.033118 14 C 0.059752 15 H 0.000000 16 C 0.059775 17 H 0.000000 18 C 0.076460 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0016 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8996 YY= -226.3549 ZZ= -236.6859 XY= 0.0516 XZ= 0.0431 YZ= 0.0216 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3747 ZZ= -21.7057 XY= 0.0516 XZ= 0.0431 YZ= 0.0216 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9181 YYY= 0.0406 ZZZ= 0.0403 XYY= 64.5356 XXY= 0.0006 XXZ= -0.0560 XZZ= 135.7823 YZZ= 0.0324 YYZ= 0.0011 XYZ= -0.1730 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1954 YYYY= -2406.1741 ZZZZ= -2207.0630 XXXY= 0.9682 XXXZ= 1.3261 YYYX= -0.1766 YYYZ= -0.0645 ZZZX= -0.1886 ZZZY= -0.2374 XXYY= -2540.3505 XXZZ= -3001.1800 YYZZ= -782.6897 XXYZ= 1.1680 YYXZ= 0.0354 ZZXY= -0.1615 N-N= 3.261274452581D+03 E-N=-1.023204244661D+04 KE= 7.865514648542D+02 Exact polarizability: 707.312 -0.078 410.401 -0.059 0.077 377.532 Approx polarizability:1513.025 -0.1231091.856 -0.069 0.2011004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Nov 8 18:50:48 2008, MaxMem= 1009254400 cpu: 38.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 14 IXYZ=3 IStep= 1. Leave Link 106 at Sat Nov 8 18:50:48 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745313816 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Nov 8 18:50:49 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sat Nov 8 18:50:56 2008, MaxMem= 1009254400 cpu: 265.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Nov 8 18:50:57 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Nov 8 18:50:58 2008, MaxMem= 1009254400 cpu: 11.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564615512 DIIS: error= 4.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564615512 IErMin= 1 ErrMin= 4.03D-05 ErrMax= 4.03D-05 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=1.90D-04 OVMax= 1.23D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.14D-06 CP: 1.00D+00 E= -1706.29564650161 Delta-E= -0.000000346488 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564650161 IErMin= 2 ErrMin= 3.29D-06 ErrMax= 3.29D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-01 0.108D+01 Coeff: -0.849D-01 0.108D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=1.82D-05 DE=-3.46D-07 OVMax= 1.96D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.72D-07 CP: 1.00D+00 1.06D+00 E= -1706.29564650539 Delta-E= -0.000000003788 Rises=F Damp=F DIIS: error= 5.53D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564650539 IErMin= 3 ErrMin= 5.53D-07 ErrMax= 5.53D-07 EMaxC= 1.00D-01 BMatC= 3.64D-11 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.136D+00 0.876D+00 Coeff: -0.120D-01 0.136D+00 0.876D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=2.98D-06 DE=-3.79D-09 OVMax= 1.19D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.06D+00 9.67D-01 E= -1706.29564650474 Delta-E= 0.000000000658 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.29564650539 IErMin= 3 ErrMin= 5.53D-07 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 3.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-03-0.582D-02 0.664D+00 0.343D+00 Coeff: -0.595D-03-0.582D-02 0.664D+00 0.343D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.84D-08 MaxDP=2.52D-06 DE= 6.58D-10 OVMax= 8.76D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.87D-08 CP: 1.00D+00 1.06D+00 1.04D+00 3.95D-01 E= -1706.29564650574 Delta-E= -0.000000001005 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564650574 IErMin= 5 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 3.14D-12 BMatP= 3.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-02-0.270D-01 0.209D+00 0.172D+00 0.644D+00 Coeff: 0.175D-02-0.270D-01 0.209D+00 0.172D+00 0.644D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=5.52D-07 DE=-1.00D-09 OVMax= 1.78D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.06D+00 1.06D+00 4.17D-01 7.26D-01 E= -1706.29564650512 Delta-E= 0.000000000621 Rises=F Damp=F DIIS: error= 4.22D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564650574 IErMin= 6 ErrMin= 4.22D-08 ErrMax= 4.22D-08 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 3.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.993D-03-0.141D-01 0.511D-01 0.717D-01 0.328D+00 0.562D+00 Coeff: 0.993D-03-0.141D-01 0.511D-01 0.717D-01 0.328D+00 0.562D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.53D-09 MaxDP=2.04D-07 DE= 6.21D-10 OVMax= 4.07D-07 SCF Done: E(RB+HF-LYP) = -1706.29564651 A.U. after 6 cycles Convg = 0.6525D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514693928D+02 PE=-1.023204260504D+04 EE= 4.477920957760D+03 Leave Link 502 at Sat Nov 8 18:51:15 2008, MaxMem= 1009254400 cpu: 771.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031891D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882862D-01 Leave Link 801 at Sat Nov 8 18:51:15 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.90D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.27D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.26D+05 Max=1.18D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.76D+05 Max=3.47D+07 LinEq1: Iter= 10 NonCon= 21 RMS=9.33D+05 Max=1.06D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.81D+06 Max=5.02D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.11D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.37D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.79D+07 Max=1.08D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.25D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.25D+08 Max=4.28D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.14D+08 Max=8.38D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.17D+09 Max=7.99D+10 LinEq1: Iter= 20 NonCon= 21 RMS=3.12D+09 Max=4.39D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.52D+09 Max=6.84D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.11D+09 Max=3.76D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.63D+09 Max=6.47D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.10D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.13D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.11D+09 Max=2.56D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 20 RMS=2.03D+09 Max=1.25D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.09D+09 Max=2.88D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.10D+09 Max=2.06D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.36D+09 Max=1.78D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.44D+09 Max=9.55D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.63D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=9.86D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.76D+08 Max=7.26D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.37D+08 Max=9.42D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.75D+08 Max=5.74D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.85D+08 Max=1.75D+10 LinEq1: Iter= 39 NonCon= 18 RMS=1.99D+08 Max=2.05D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.04D+08 Max=1.91D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.93D+08 Max=1.01D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.24D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=7.23D+07 Max=8.96D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.52D+07 Max=6.16D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.86D+07 Max=3.61D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.74D+07 Max=2.67D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.05D+07 Max=2.03D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.45D+07 Max=1.25D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.17D+07 Max=1.26D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.22D+06 Max=5.24D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.90D+06 Max=4.22D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.13D+06 Max=2.98D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.92D+06 Max=3.89D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.23D+06 Max=1.20D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.77D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.50D+05 Max=4.90D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.85D+05 Max=2.17D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.16D+05 Max=1.34D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.41D+05 Max=8.78D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.25D+05 Max=7.82D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.93D+04 Max=2.94D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.24D+04 Max=2.74D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.49D+04 Max=2.17D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.92D+04 Max=1.87D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.67D+04 Max=2.06D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.03D+04 Max=6.81D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.26D+03 Max=4.05D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.19D+03 Max=3.22D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.16D+03 Max=2.53D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.22D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.39D+02 Max=5.61D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.63D+02 Max=5.27D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.22D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.57D+01 Max=5.68D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.49D+01 Max=2.02D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.19D+00 Max=8.15D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.41D+00 Max=2.19D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.54D+00 Max=1.01D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.39D-01 Max=3.50D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.76D-01 Max=1.71D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.53D-01 Max=8.37D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.56D-02 Max=2.81D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.62D-02 Max=1.36D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.34D-03 Max=8.97D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.15D-03 Max=2.84D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.19D-04 Max=5.87D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.60D-04 Max=2.93D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.28D-05 Max=6.48D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.59D-05 Max=1.56D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.02D-05 Max=6.34D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.02D-06 Max=2.94D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.35D-06 Max=7.64D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.88D-07 Max=4.31D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.88D-07 Max=1.24D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.00D-07 Max=4.73D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.84D-08 Max=3.03D-06 LinEq1: Iter= 97 NonCon= 4 RMS=1.62D-08 Max=1.01D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.37D-09 Max=5.14D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.48D-09 Max=2.16D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.04D-09 Max=5.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707311D+03 2 -0.782988D-01 0.410401D+03 3 -0.447268D-01 0.624062D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.117254D+00 0.452902D+03 3 -0.617959D-01 0.586656D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.157248D+00 0.483354D+03 3 -0.886964D-01 0.553117D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510862D+00 0.541494D+03 3 -0.329135D+00 0.441623D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268005D+05 2 0.109657D+02 0.860937D+03 3 0.604764D+01 0.784168D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.60 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196195D+03 2 0.259998D+01 0.252300D+04 3 0.117571D+01 0.665899D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644935D+03 2 0.263106D+01 -0.138734D+04 3 -0.830990D-01 -0.146532D+01 -0.512972D+03 Isotropic polarizability for W= 0.154452 -848.41 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707311D+03-0.782988D-01-0.447268D-01 2-0.782988D-01 0.410401D+03 0.624062D-01 3-0.447268D-01 0.624062D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.117254D+00-0.617959D-01 2-0.117254D+00 0.452902D+03 0.586656D-01 3-0.617959D-01 0.586656D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.157248D+00-0.886964D-01 2-0.157248D+00 0.483354D+03 0.553117D-01 3-0.886964D-01 0.553117D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510862D+00-0.329135D+00 2-0.510862D+00 0.541494D+03 0.441623D-01 3-0.329135D+00 0.441623D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268005D+05 0.109657D+02 0.604764D+01 2 0.109657D+02 0.860937D+03 0.784168D-01 3 0.604764D+01 0.784168D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196195D+03 0.259998D+01 0.117571D+01 2 0.259998D+01 0.252300D+04 0.665899D+00 3 0.117571D+01 0.665899D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644935D+03 0.263106D+01-0.830990D-01 2 0.263106D+01-0.138734D+04-0.146532D+01 3-0.830990D-01-0.146532D+01-0.512972D+03 Leave Link 1002 at Sat Nov 8 20:10:28 2008, MaxMem= 1009254400 cpu: 230207.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67470 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74253 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06545 1.08507 1.08748 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45151 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83370 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002795 0.089881 2 Ag -0.008757 18.957048 0.086089 0.085710 0.075603 -0.005519 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051499 0.057890 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051900 0.012732 5 Ag 0.002795 0.075603 0.051499 0.051900 18.628238 0.061008 6 Ag 0.089881 -0.005519 0.057890 0.012732 0.061008 18.632525 7 Ag 0.090147 -0.005418 0.012758 0.057708 0.060763 0.047970 8 Ag 0.089846 -0.005438 0.012758 0.057965 0.013087 0.017430 9 Ag 0.089870 -0.005643 0.057849 0.012715 0.013067 0.056945 10 Ag 0.002827 0.075970 0.051310 0.051603 0.018042 0.013091 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004411 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000628 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000050 0.001940 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000672 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003256 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090147 0.089846 0.089870 0.002827 0.055469 -0.002352 2 Ag -0.005418 -0.005438 -0.005643 0.075970 0.000022 0.000002 3 Ag 0.012758 0.012758 0.057849 0.051310 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051603 0.000376 -0.000124 5 Ag 0.060763 0.013087 0.013067 0.018042 -0.000586 0.000049 6 Ag 0.047970 0.017430 0.056945 0.013091 -0.004411 -0.002534 7 Ag 18.632020 0.056657 0.017355 0.013107 -0.004468 0.002287 8 Ag 0.056657 18.632286 0.048193 0.060837 -0.004324 0.002215 9 Ag 0.017355 0.048193 18.632794 0.060842 -0.004524 -0.002545 10 Ag 0.013107 0.060837 0.060842 18.627706 -0.000587 0.000047 11 N -0.004468 -0.004324 -0.004524 -0.000587 6.325455 0.462009 12 C 0.002287 0.002215 -0.002545 0.000047 0.462009 5.281208 13 C -0.002557 -0.002539 0.002285 0.000048 0.462042 -0.197097 14 C 0.000665 0.000680 -0.000637 -0.000021 -0.043333 0.452396 15 H -0.003248 -0.003280 0.001952 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000656 -0.000022 -0.043328 -0.028788 17 H 0.001951 0.001924 -0.003223 0.000052 -0.026614 0.006386 18 C 0.000010 0.000010 0.000011 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018059 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000050 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000628 0.001940 0.000672 -0.003256 0.000009 7 Ag -0.002557 0.000665 -0.003248 -0.000635 0.001951 0.000010 8 Ag -0.002539 0.000680 -0.003280 -0.000621 0.001924 0.000010 9 Ag 0.002285 -0.000637 0.001952 0.000656 -0.003223 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197097 0.452396 0.328396 -0.028788 0.006386 -0.076327 13 C 5.281286 -0.028779 0.006385 0.452429 0.328401 -0.076346 14 C -0.028779 5.089204 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089148 -0.050679 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050679 0.482340 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005404 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018059 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473480 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024432 6 Ag 0.022178 7 Ag 0.023082 8 Ag 0.022470 9 Ag 0.022192 10 Ag 0.025102 11 N -0.118685 12 C -0.212093 13 C -0.212239 14 C -0.178825 15 H 0.245400 16 C -0.178799 17 H 0.245357 18 C -0.166428 19 H 0.238577 20 H 0.238573 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024432 6 Ag 0.022178 7 Ag 0.023082 8 Ag 0.022470 9 Ag 0.022192 10 Ag 0.025102 11 N -0.118685 12 C 0.033308 13 C 0.033118 14 C 0.059753 15 H 0.000000 16 C 0.059774 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0004 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8997 YY= -226.3549 ZZ= -236.6858 XY= 0.0517 XZ= 0.0319 YZ= 0.0250 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3748 ZZ= -21.7057 XY= 0.0517 XZ= 0.0319 YZ= 0.0250 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9174 YYY= 0.0405 ZZZ= 0.0764 XYY= 64.5360 XXY= 0.0001 XXZ= 0.0457 XZZ= 135.7821 YZZ= 0.0324 YYZ= 0.0180 XYZ= -0.2003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.2009 YYYY= -2406.1745 ZZZZ= -2207.0626 XXXY= 0.9734 XXXZ= 0.3189 YYYX= -0.1759 YYYZ= -0.0102 ZZZX= -0.4593 ZZZY= -0.1920 XXYY= -2540.3530 XXZZ= -3001.1785 YYZZ= -782.6896 XXYZ= 1.3961 YYXZ= -0.0936 ZZXY= -0.1617 N-N= 3.261274531382D+03 E-N=-1.023204260747D+04 KE= 7.865514693928D+02 Exact polarizability: 707.311 -0.078 410.401 -0.045 0.062 377.532 Approx polarizability:1513.025 -0.1231091.856 -0.039 0.1631004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Nov 8 20:10:29 2008, MaxMem= 1009254400 cpu: 42.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 14 IXYZ=3 IStep= 2. Leave Link 106 at Sat Nov 8 20:10:30 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745768531 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Nov 8 20:10:30 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sat Nov 8 20:10:38 2008, MaxMem= 1009254400 cpu: 361.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Nov 8 20:10:38 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Nov 8 20:10:39 2008, MaxMem= 1009254400 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564646211 DIIS: error= 1.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564646211 IErMin= 1 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 4.47D-08 BMatP= 4.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=1.20D-04 OVMax= 6.16D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 2.39D-06 CP: 1.00D+00 E= -1706.29564652030 Delta-E= -0.000000058192 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564652030 IErMin= 1 ErrMin= 1.11D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 4.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D+00 0.733D+00 Coeff: 0.267D+00 0.733D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.52D-07 MaxDP=9.59D-05 DE=-5.82D-08 OVMax= 9.26D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 8.27D-07 CP: 1.00D+00 9.15D-01 E= -1706.29564652204 Delta-E= -0.000000001736 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564652204 IErMin= 1 ErrMin= 1.11D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 9.94D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.667D-02 0.478D+00 0.515D+00 Coeff: 0.667D-02 0.478D+00 0.515D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.85D-07 MaxDP=4.34D-05 DE=-1.74D-09 OVMax= 5.12D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.20D-07 CP: 1.00D+00 9.70D-01 5.02D-01 E= -1706.29564653392 Delta-E= -0.000000011882 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564653392 IErMin= 4 ErrMin= 1.69D-06 ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 9.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-02 0.247D+00 0.293D+00 0.464D+00 Coeff: -0.332D-02 0.247D+00 0.293D+00 0.464D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=5.60D-06 DE=-1.19D-08 OVMax= 7.01D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 6.07D-08 CP: 1.00D+00 9.69D-01 5.36D-01 6.51D-01 E= -1706.29564653550 Delta-E= -0.000000001582 Rises=F Damp=F DIIS: error= 4.62D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564653550 IErMin= 5 ErrMin= 4.62D-07 ErrMax= 4.62D-07 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 3.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-02 0.661D-01 0.898D-01 0.249D+00 0.598D+00 Coeff: -0.335D-02 0.661D-01 0.898D-01 0.249D+00 0.598D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=2.31D-06 DE=-1.58D-09 OVMax= 1.82D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.33D-08 CP: 1.00D+00 9.70D-01 5.31D-01 6.70D-01 7.71D-01 E= -1706.29564653545 Delta-E= 0.000000000051 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564653550 IErMin= 6 ErrMin= 1.94D-07 ErrMax= 1.94D-07 EMaxC= 1.00D-01 BMatC= 5.11D-12 BMatP= 2.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-02 0.936D-02 0.184D-01 0.914D-01 0.360D+00 0.522D+00 Coeff: -0.168D-02 0.936D-02 0.184D-01 0.914D-01 0.360D+00 0.522D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=7.66D-07 DE= 5.09D-11 OVMax= 8.06D-07 Cycle 7 Pass 1 IDiag 1: RMSU= 9.46D-09 CP: 1.00D+00 9.70D-01 5.33D-01 6.68D-01 8.01D-01 CP: 6.36D-01 E= -1706.29564653676 Delta-E= -0.000000001315 Rises=F Damp=F DIIS: error= 6.81D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564653676 IErMin= 7 ErrMin= 6.81D-08 ErrMax= 6.81D-08 EMaxC= 1.00D-01 BMatC= 5.77D-13 BMatP= 5.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-03 0.223D-02 0.641D-02 0.405D-01 0.177D+00 0.329D+00 Coeff-Com: 0.445D+00 Coeff: -0.815D-03 0.223D-02 0.641D-02 0.405D-01 0.177D+00 0.329D+00 Coeff: 0.445D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.14D-09 MaxDP=2.65D-07 DE=-1.32D-09 OVMax= 3.70D-07 SCF Done: E(RB+HF-LYP) = -1706.29564654 A.U. after 7 cycles Convg = 0.5140D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865508028532D+02 PE=-1.023204195537D+04 EE= 4.477920929128D+03 Leave Link 502 at Sat Nov 8 20:11:03 2008, MaxMem= 1009254400 cpu: 944.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031959D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44883413D-01 Leave Link 801 at Sat Nov 8 20:11:03 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.88D+02 Max=2.95D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.37D+03 Max=9.68D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.43D+04 Max=3.54D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.99D+04 Max=5.12D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.24D+05 Max=1.36D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.93D+05 Max=2.46D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.24D+05 Max=1.21D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.61D+05 Max=3.01D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.82D+05 Max=1.03D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.78D+06 Max=4.71D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.11D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.32D+07 Max=2.40D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.60D+07 Max=3.65D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.64D+07 Max=1.06D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.06D+08 Max=2.22D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.79D+08 Max=3.62D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.15D+08 Max=8.24D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.30D+09 Max=1.25D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.16D+09 Max=4.49D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.82D+09 Max=7.47D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.07D+09 Max=3.74D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.55D+09 Max=6.38D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.08D+10 Max=1.26D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.82D+09 Max=9.06D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.18D+09 Max=2.59D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.24D+09 Max=1.48D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.02D+09 Max=1.47D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.41D+09 Max=3.43D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.32D+09 Max=2.17D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.47D+09 Max=1.72D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.49D+09 Max=8.51D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.14D+09 Max=7.63D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.87D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.35D+08 Max=7.74D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.47D+08 Max=9.68D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.79D+08 Max=5.84D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.92D+08 Max=1.97D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.09D+08 Max=2.04D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.36D+08 Max=2.65D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.92D+08 Max=2.00D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.51D+08 Max=1.30D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.60D+07 Max=6.18D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.72D+07 Max=6.41D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.88D+07 Max=3.66D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.65D+07 Max=2.62D+09 LinEq1: Iter= 47 NonCon= 18 RMS=1.93D+07 Max=1.92D+09 LinEq1: Iter= 48 NonCon= 17 RMS=1.43D+07 Max=1.23D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.14D+07 Max=1.26D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.03D+06 Max=5.09D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.77D+06 Max=4.09D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.76D+06 Max=3.16D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.77D+06 Max=3.78D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.17D+06 Max=1.15D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.26D+06 Max=7.48D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.48D+05 Max=4.77D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.81D+05 Max=2.16D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.18D+05 Max=1.35D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.38D+05 Max=8.82D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.21D+05 Max=7.39D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.64D+04 Max=3.01D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.78D+04 Max=2.28D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.97D+04 Max=1.83D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.60D+04 Max=1.33D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.48D+04 Max=1.83D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.51D+03 Max=7.24D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.01D+03 Max=4.97D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.14D+03 Max=3.07D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.12D+03 Max=2.53D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.20D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.33D+02 Max=5.62D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.63D+02 Max=5.27D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.45D+02 Max=2.18D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.54D+01 Max=5.07D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.54D+01 Max=1.83D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.18D+00 Max=7.91D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.49D+00 Max=2.18D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.68D+00 Max=1.06D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.43D-01 Max=3.85D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.68D-01 Max=1.57D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.50D-01 Max=8.20D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.47D-02 Max=2.56D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.58D-02 Max=1.26D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.06D-03 Max=8.65D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.05D-03 Max=2.88D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.02D-04 Max=6.03D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.61D-04 Max=3.00D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.24D-05 Max=5.51D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.55D-05 Max=1.58D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.04D-05 Max=5.87D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.11D-06 Max=3.00D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.37D-06 Max=7.86D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.94D-07 Max=4.39D-05 LinEq1: Iter= 94 NonCon= 6 RMS=3.00D-07 Max=1.37D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.04D-07 Max=4.74D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.91D-08 Max=3.05D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.62D-08 Max=1.01D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.33D-09 Max=4.22D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.46D-09 Max=2.13D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.08D-09 Max=5.74D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707331D+03 2 -0.798787D-01 0.410404D+03 3 -0.518605D-01 0.697775D-01 0.377531D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853878D+03 2 -0.121472D+00 0.452904D+03 3 -0.678449D-01 0.663846D-01 0.419278D+03 Isotropic polarizability for W= 0.058042 575.35 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979689D+03 2 -0.165053D+00 0.483356D+03 3 -0.966099D-01 0.629870D-01 0.449302D+03 Isotropic polarizability for W= 0.072323 637.45 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152179D+04 2 -0.542121D+00 0.541496D+03 3 -0.343264D+00 0.518376D-01 0.506880D+03 Isotropic polarizability for W= 0.088645 856.72 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268079D+05 2 0.115168D+02 0.860934D+03 3 0.633857D+01 0.795681D-01 0.818706D+03 Isotropic polarizability for W= 0.123144 -8376.09 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196257D+03 2 0.261241D+01 0.252325D+04 3 0.117460D+01 0.683855D+00 0.191375D+04 Isotropic polarizability for W= 0.140195 1413.58 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645039D+03 2 0.258082D+01 -0.138728D+04 3 0.507074D-02 -0.141034D+01 -0.513565D+03 Isotropic polarizability for W= 0.154452 -848.63 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707331D+03-0.798787D-01-0.518605D-01 2-0.798787D-01 0.410404D+03 0.697775D-01 3-0.518605D-01 0.697775D-01 0.377531D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853878D+03-0.121472D+00-0.678449D-01 2-0.121472D+00 0.452904D+03 0.663846D-01 3-0.678449D-01 0.663846D-01 0.419278D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979689D+03-0.165053D+00-0.966099D-01 2-0.165053D+00 0.483356D+03 0.629870D-01 3-0.966099D-01 0.629870D-01 0.449302D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152179D+04-0.542121D+00-0.343264D+00 2-0.542121D+00 0.541496D+03 0.518376D-01 3-0.343264D+00 0.518376D-01 0.506880D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268079D+05 0.115168D+02 0.633857D+01 2 0.115168D+02 0.860934D+03 0.795681D-01 3 0.633857D+01 0.795681D-01 0.818706D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196257D+03 0.261241D+01 0.117460D+01 2 0.261241D+01 0.252325D+04 0.683855D+00 3 0.117460D+01 0.683855D+00 0.191375D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645039D+03 0.258082D+01 0.507074D-02 2 0.258082D+01-0.138728D+04-0.141034D+01 3 0.507074D-02-0.141034D+01-0.513565D+03 Leave Link 1002 at Sat Nov 8 21:28:41 2008, MaxMem= 1009254400 cpu: 228205.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37982 -10.26561 -10.26557 -10.24991 -10.24092 Alpha occ. eigenvalues -- -10.24090 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57531 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24032 -2.24028 -2.23995 -2.23966 -2.23942 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23862 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21259 Alpha occ. eigenvalues -- -2.21256 -0.98558 -0.84018 -0.80080 -0.66787 Alpha occ. eigenvalues -- -0.66350 -0.56437 -0.51695 -0.50573 -0.46909 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40195 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36192 -0.36003 -0.36000 Alpha occ. eigenvalues -- -0.35597 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34353 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33268 Alpha occ. eigenvalues -- -0.33243 -0.32918 -0.32825 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32133 -0.31728 -0.31674 -0.31255 Alpha occ. eigenvalues -- -0.31172 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30721 -0.30480 -0.30219 -0.30211 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29909 -0.29902 -0.29642 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08870 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00687 0.01462 0.01524 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05048 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07622 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09590 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13650 0.13681 0.15778 0.16214 0.16764 Alpha virt. eigenvalues -- 0.19881 0.21075 0.21249 0.21328 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21762 0.23983 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25763 0.26108 0.27195 0.27484 0.28507 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30094 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36585 0.37030 0.37685 0.38982 0.40922 Alpha virt. eigenvalues -- 0.42080 0.43031 0.44339 0.45500 0.47380 Alpha virt. eigenvalues -- 0.53073 0.54772 0.55196 0.56761 0.56988 Alpha virt. eigenvalues -- 0.57155 0.57399 0.57994 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67414 0.67470 0.67745 Alpha virt. eigenvalues -- 0.67889 0.68723 0.71431 0.72307 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74234 0.74252 0.74976 0.76639 Alpha virt. eigenvalues -- 0.76656 0.76729 0.79799 0.82918 0.86139 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92014 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94879 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04123 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06546 1.08507 1.08746 1.08940 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13194 Alpha virt. eigenvalues -- 1.13331 1.14216 1.19702 1.20958 1.21185 Alpha virt. eigenvalues -- 1.38327 1.45148 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67160 1.82796 1.83369 2.60543 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658830 -0.008756 -0.001492 -0.001598 0.002794 0.089882 2 Ag -0.008756 18.957046 0.086096 0.085710 0.075601 -0.005522 3 Ag -0.001492 0.086096 18.628675 0.016832 0.051498 0.057888 4 Ag -0.001598 0.085710 0.016832 18.629524 0.051901 0.012732 5 Ag 0.002794 0.075601 0.051498 0.051901 18.628236 0.061008 6 Ag 0.089882 -0.005522 0.057888 0.012732 0.061008 18.632531 7 Ag 0.090144 -0.005416 0.012759 0.057710 0.060765 0.047970 8 Ag 0.089846 -0.005439 0.012758 0.057967 0.013087 0.017426 9 Ag 0.089868 -0.005646 0.057851 0.012715 0.013069 0.056947 10 Ag 0.002829 0.075969 0.051307 0.051602 0.018042 0.013091 11 N 0.055468 0.000022 0.000365 0.000376 -0.000586 -0.004414 12 C -0.002357 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002350 0.000002 -0.000124 -0.000060 0.000047 0.002234 14 C -0.002409 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012423 -0.000001 -0.000022 -0.000298 0.000051 0.001944 16 C -0.002408 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012332 -0.000001 -0.000295 -0.000022 0.000048 -0.003258 18 C -0.003748 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002385 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000368 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090144 0.089846 0.089868 0.002829 0.055468 -0.002357 2 Ag -0.005416 -0.005439 -0.005646 0.075969 0.000022 0.000002 3 Ag 0.012759 0.012758 0.057851 0.051307 0.000365 -0.000060 4 Ag 0.057710 0.057967 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060765 0.013087 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047970 0.017426 0.056947 0.013091 -0.004414 -0.002534 7 Ag 18.631998 0.056652 0.017357 0.013108 -0.004468 0.002286 8 Ag 0.056652 18.632290 0.048192 0.060839 -0.004322 0.002212 9 Ag 0.017357 0.048192 18.632801 0.060844 -0.004525 -0.002545 10 Ag 0.013108 0.060839 0.060844 18.627698 -0.000587 0.000047 11 N -0.004468 -0.004322 -0.004525 -0.000587 6.325511 0.462059 12 C 0.002286 0.002212 -0.002545 0.000047 0.462059 5.281127 13 C -0.002559 -0.002541 0.002288 0.000048 0.461989 -0.197122 14 C 0.000664 0.000681 -0.000636 -0.000021 -0.043331 0.452331 15 H -0.003246 -0.003282 0.001954 0.000047 -0.026697 0.328349 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043327 -0.028785 17 H 0.001951 0.001924 -0.003222 0.000052 -0.026610 0.006389 18 C 0.000011 0.000009 0.000011 0.000000 -0.035034 -0.076286 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018036 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000809 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000181 0.004169 13 14 15 16 17 18 1 Ag -0.002350 -0.002409 0.012423 -0.002408 0.012332 -0.003748 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002234 -0.000630 0.001944 0.000671 -0.003258 0.000010 7 Ag -0.002559 0.000664 -0.003246 -0.000635 0.001951 0.000011 8 Ag -0.002541 0.000681 -0.003282 -0.000621 0.001924 0.000009 9 Ag 0.002288 -0.000636 0.001954 0.000657 -0.003222 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.461989 -0.043331 -0.026697 -0.043327 -0.026610 -0.035034 12 C -0.197122 0.452331 0.328349 -0.028785 0.006389 -0.076286 13 C 5.281393 -0.028792 0.006391 0.452429 0.328401 -0.076336 14 C -0.028792 5.089206 -0.050661 -0.057353 -0.000959 0.527730 15 H 0.006391 -0.050661 0.482570 -0.000959 -0.000069 0.004409 16 C 0.452429 -0.057353 -0.000959 5.089136 -0.050682 0.527749 17 H 0.328401 -0.000959 -0.000069 -0.050682 0.482336 0.004416 18 C -0.076336 0.527730 0.004409 0.527749 0.004416 5.005427 19 H 0.000808 0.312893 0.001963 0.004622 0.000004 -0.018161 20 H -0.018056 0.004622 0.000004 0.312883 0.001973 -0.018141 21 H 0.004177 -0.024612 -0.000068 -0.024608 -0.000068 0.324378 19 20 21 1 Ag 0.002385 0.002380 0.000368 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000181 12 C -0.018036 0.000809 0.004169 13 C 0.000808 -0.018056 0.004177 14 C 0.312893 0.004622 -0.024612 15 H 0.001963 0.000004 -0.000068 16 C 0.004622 0.312883 -0.024608 17 H 0.000004 0.001973 -0.000068 18 C -0.018161 -0.018141 0.324378 19 H 0.473462 -0.000076 -0.001646 20 H -0.000076 0.473489 -0.001647 21 H -0.001646 -0.001647 0.476904 Mulliken atomic charges: 1 1 Ag -0.084429 2 Ag -0.249668 3 Ag 0.025915 4 Ag 0.024983 5 Ag 0.024433 6 Ag 0.022180 7 Ag 0.023106 8 Ag 0.022478 9 Ag 0.022173 10 Ag 0.025108 11 N -0.118660 12 C -0.211980 13 C -0.212267 14 C -0.178763 15 H 0.245200 16 C -0.178789 17 H 0.245361 18 C -0.166441 19 H 0.238596 20 H 0.238570 21 H 0.242894 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084429 2 Ag -0.249668 3 Ag 0.025915 4 Ag 0.024983 5 Ag 0.024433 6 Ag 0.022180 7 Ag 0.023106 8 Ag 0.022478 9 Ag 0.022173 10 Ag 0.025108 11 N -0.118660 12 C 0.033220 13 C 0.033094 14 C 0.059833 15 H 0.000000 16 C 0.059782 17 H 0.000000 18 C 0.076453 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.8909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6217 Y= -0.0023 Z= -0.0010 Tot= 9.6217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9029 YY= -226.3569 ZZ= -236.6860 XY= 0.0558 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0791 YY= -11.3750 ZZ= -21.7041 XY= 0.0558 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.8985 YYY= 0.0323 ZZZ= 0.0583 XYY= 64.5525 XXY= -0.0260 XXZ= -0.0052 XZZ= 135.7852 YZZ= 0.0311 YYZ= 0.0095 XYZ= -0.1866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1106 YYYY= -2406.1969 ZZZZ= -2207.0582 XXXY= 1.1426 XXXZ= 0.8229 YYYX= -0.1289 YYYZ= -0.0374 ZZZX= -0.3239 ZZZY= -0.2147 XXYY= -2540.4515 XXZZ= -3001.1869 YYZZ= -782.6910 XXYZ= 1.2818 YYXZ= -0.0291 ZZXY= -0.1559 N-N= 3.261274576853D+03 E-N=-1.023204195534D+04 KE= 7.865508028532D+02 Exact polarizability: 707.331 -0.080 410.404 -0.052 0.070 377.531 Approx polarizability:1513.057 -0.1331091.863 -0.054 0.1821004.300 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Nov 8 21:28:43 2008, MaxMem= 1009254400 cpu: 33.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 15 IXYZ=1 IStep= 1. Leave Link 106 at Sat Nov 8 21:28:43 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2744298262 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Nov 8 21:28:43 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sat Nov 8 21:28:50 2008, MaxMem= 1009254400 cpu: 245.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Nov 8 21:28:51 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Nov 8 21:28:51 2008, MaxMem= 1009254400 cpu: 12.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564637552 DIIS: error= 1.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564637552 IErMin= 1 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 4.47D-08 BMatP= 4.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=1.20D-04 OVMax= 6.20D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 2.39D-06 CP: 1.00D+00 E= -1706.29564643286 Delta-E= -0.000000057348 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564643286 IErMin= 1 ErrMin= 1.11D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 4.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D+00 0.733D+00 Coeff: 0.267D+00 0.733D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.54D-07 MaxDP=9.59D-05 DE=-5.73D-08 OVMax= 9.26D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 8.30D-07 CP: 1.00D+00 9.15D-01 E= -1706.29564643476 Delta-E= -0.000000001896 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564643476 IErMin= 1 ErrMin= 1.11D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 9.94D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-02 0.478D+00 0.515D+00 Coeff: 0.676D-02 0.478D+00 0.515D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.87D-07 MaxDP=4.34D-05 DE=-1.90D-09 OVMax= 5.11D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.21D-07 CP: 1.00D+00 9.69D-01 5.00D-01 E= -1706.29564644619 Delta-E= -0.000000011431 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564644619 IErMin= 4 ErrMin= 1.69D-06 ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 9.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-02 0.247D+00 0.293D+00 0.464D+00 Coeff: -0.331D-02 0.247D+00 0.293D+00 0.464D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=5.58D-06 DE=-1.14D-08 OVMax= 6.92D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 6.14D-08 CP: 1.00D+00 9.69D-01 5.36D-01 6.48D-01 E= -1706.29564644532 Delta-E= 0.000000000871 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.29564644619 IErMin= 5 ErrMin= 4.45D-07 ErrMax= 4.45D-07 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 3.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-02 0.653D-01 0.889D-01 0.249D+00 0.600D+00 Coeff: -0.334D-02 0.653D-01 0.889D-01 0.249D+00 0.600D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=2.24D-06 DE= 8.71D-10 OVMax= 1.75D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 1.00D+00 9.70D-01 5.30D-01 6.71D-01 7.53D-01 E= -1706.29564644543 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -1706.29564644619 IErMin= 6 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 4.99D-12 BMatP= 2.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-02 0.944D-02 0.184D-01 0.913D-01 0.360D+00 0.523D+00 Coeff: -0.167D-02 0.944D-02 0.184D-01 0.913D-01 0.360D+00 0.523D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=7.17D-07 DE=-1.12D-10 OVMax= 1.03D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.51D-09 CP: 1.00D+00 9.70D-01 5.33D-01 6.66D-01 7.97D-01 CP: 6.06D-01 E= -1706.29564644454 Delta-E= 0.000000000894 Rises=F Damp=F DIIS: error= 6.95D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 4 EnMin= -1706.29564644619 IErMin= 7 ErrMin= 6.95D-08 ErrMax= 6.95D-08 EMaxC= 1.00D-01 BMatC= 5.77D-13 BMatP= 4.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.818D-03 0.220D-02 0.639D-02 0.408D-01 0.179D+00 0.330D+00 Coeff-Com: 0.443D+00 Coeff: -0.818D-03 0.220D-02 0.639D-02 0.408D-01 0.179D+00 0.330D+00 Coeff: 0.443D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.36D-09 MaxDP=2.55D-07 DE= 8.94D-10 OVMax= 4.11D-07 SCF Done: E(RB+HF-LYP) = -1706.29564644 A.U. after 7 cycles Convg = 0.5361D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865521345999D+02 PE=-1.023204314610D+04 EE= 4.477920935226D+03 Leave Link 502 at Sat Nov 8 21:29:12 2008, MaxMem= 1009254400 cpu: 856.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031806D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882319D-01 Leave Link 801 at Sat Nov 8 21:29:13 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.98D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.13D+02 Max=1.45D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.84D+02 Max=2.86D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.17D+03 Max=9.57D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.37D+04 Max=3.45D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.88D+04 Max=5.22D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.22D+05 Max=1.33D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.89D+05 Max=2.41D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.26D+05 Max=1.17D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.65D+05 Max=3.10D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.98D+05 Max=1.04D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.82D+06 Max=4.81D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.04D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.34D+07 Max=2.44D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.64D+07 Max=3.67D+09 LinEq1: Iter= 15 NonCon= 21 RMS=8.01D+07 Max=1.10D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.10D+08 Max=2.29D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.69D+08 Max=4.01D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.07D+08 Max=8.47D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.23D+09 Max=1.20D+11 LinEq1: Iter= 20 NonCon= 21 RMS=3.87D+09 Max=4.92D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.86D+09 Max=7.43D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.14D+09 Max=3.79D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.64D+09 Max=6.48D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.10D+10 Max=1.28D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.92D+09 Max=9.18D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.11D+09 Max=2.52D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.06D+09 Max=1.43D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.05D+09 Max=1.25D+11 LinEq1: Iter= 29 NonCon= 19 RMS=1.78D+09 Max=2.25D+11 LinEq1: Iter= 30 NonCon= 19 RMS=1.82D+09 Max=1.74D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.22D+09 Max=1.73D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.39D+09 Max=9.43D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.14D+09 Max=7.38D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.86D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.53D+08 Max=7.67D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.30D+08 Max=9.20D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.80D+08 Max=5.70D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.94D+08 Max=1.71D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.29D+08 Max=2.29D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.45D+08 Max=2.73D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.97D+08 Max=2.14D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.58D+08 Max=1.24D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.89D+07 Max=6.09D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.00D+07 Max=6.90D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.05D+07 Max=4.06D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.79D+07 Max=2.75D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.12D+07 Max=2.06D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.44D+07 Max=1.26D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.15D+07 Max=1.24D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.19D+06 Max=5.18D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.94D+06 Max=4.14D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.21D+06 Max=3.07D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.95D+06 Max=3.88D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.26D+06 Max=1.19D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.31D+06 Max=7.94D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.57D+05 Max=4.95D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.91D+05 Max=2.19D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.18D+05 Max=1.58D+07 LinEq1: Iter= 59 NonCon= 9 RMS=1.40D+05 Max=8.93D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.24D+05 Max=7.49D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.72D+04 Max=2.94D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.66D+04 Max=2.16D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.03D+04 Max=2.38D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.78D+04 Max=1.65D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.77D+04 Max=2.24D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.02D+04 Max=5.96D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.24D+03 Max=3.71D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.16D+03 Max=3.19D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.15D+03 Max=2.52D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.22D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.44D+02 Max=5.68D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.68D+02 Max=5.31D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.48D+02 Max=2.21D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.62D+01 Max=5.16D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.50D+01 Max=1.81D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.15D+00 Max=8.05D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.41D+00 Max=1.71D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.34D+00 Max=1.01D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.30D-01 Max=3.74D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.71D-01 Max=1.56D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.52D-01 Max=8.29D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.62D-02 Max=3.03D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.65D-02 Max=1.44D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.62D-03 Max=9.23D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.22D-03 Max=2.80D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.27D-04 Max=5.85D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.73D-04 Max=3.28D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.38D-05 Max=5.60D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.58D-05 Max=1.60D-03 LinEq1: Iter= 90 NonCon= 6 RMS=9.89D-06 Max=5.94D-04 LinEq1: Iter= 91 NonCon= 6 RMS=3.96D-06 Max=2.89D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.30D-06 Max=7.44D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.76D-07 Max=4.27D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.76D-07 Max=1.24D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.32D-08 Max=4.66D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.58D-08 Max=2.99D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.55D-08 Max=9.91D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.19D-09 Max=4.13D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.30D-09 Max=2.13D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.05D-09 Max=5.55D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707292D+03 2 -0.766458D-01 0.410399D+03 3 -0.518611D-01 0.697555D-01 0.377533D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853827D+03 2 -0.112994D+00 0.452900D+03 3 -0.678500D-01 0.663590D-01 0.419282D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979614D+03 2 -0.149404D+00 0.483352D+03 3 -0.965806D-01 0.629574D-01 0.449306D+03 Isotropic polarizability for W= 0.072323 637.42 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152138D+04 2 -0.479509D+00 0.541493D+03 3 -0.342948D+00 0.517751D-01 0.506886D+03 Isotropic polarizability for W= 0.088645 856.59 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267933D+05 2 0.104114D+02 0.860940D+03 3 0.633369D+01 0.797700D-01 0.818737D+03 Isotropic polarizability for W= 0.123144 -8371.19 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196134D+03 2 0.258727D+01 0.252274D+04 3 0.117485D+01 0.682895D+00 0.191417D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644834D+03 2 0.268108D+01 -0.138740D+04 3 0.291217D-02 -0.141317D+01 -0.512385D+03 Isotropic polarizability for W= 0.154452 -848.21 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707292D+03-0.766458D-01-0.518611D-01 2-0.766458D-01 0.410399D+03 0.697555D-01 3-0.518611D-01 0.697555D-01 0.377533D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853827D+03-0.112994D+00-0.678500D-01 2-0.112994D+00 0.452900D+03 0.663590D-01 3-0.678500D-01 0.663590D-01 0.419282D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979614D+03-0.149404D+00-0.965806D-01 2-0.149404D+00 0.483352D+03 0.629574D-01 3-0.965806D-01 0.629574D-01 0.449306D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152138D+04-0.479509D+00-0.342948D+00 2-0.479509D+00 0.541493D+03 0.517751D-01 3-0.342948D+00 0.517751D-01 0.506886D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267933D+05 0.104114D+02 0.633369D+01 2 0.104114D+02 0.860940D+03 0.797700D-01 3 0.633369D+01 0.797700D-01 0.818737D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196134D+03 0.258727D+01 0.117485D+01 2 0.258727D+01 0.252274D+04 0.682895D+00 3 0.117485D+01 0.682895D+00 0.191417D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644834D+03 0.268108D+01 0.291217D-02 2 0.268108D+01-0.138740D+04-0.141317D+01 3 0.291217D-02-0.141317D+01-0.512385D+03 Leave Link 1002 at Sat Nov 8 22:51:09 2008, MaxMem= 1009254400 cpu: 234421.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37984 -10.26558 -10.26552 -10.24990 -10.24090 Alpha occ. eigenvalues -- -10.24088 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60143 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24224 -2.24223 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24027 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23895 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23853 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84017 -0.80083 -0.66787 Alpha occ. eigenvalues -- -0.66356 -0.56441 -0.51699 -0.50579 -0.46913 Alpha occ. eigenvalues -- -0.44383 -0.43231 -0.40200 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36447 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35392 Alpha occ. eigenvalues -- -0.35120 -0.35110 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32917 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31727 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29361 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08915 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00891 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05844 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09779 0.09938 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13682 0.15778 0.16215 0.16770 Alpha virt. eigenvalues -- 0.19889 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21767 0.23985 0.24624 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26114 0.27195 0.27485 0.28517 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30100 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34498 0.34794 0.35380 Alpha virt. eigenvalues -- 0.36588 0.37027 0.37685 0.38977 0.40923 Alpha virt. eigenvalues -- 0.42082 0.43031 0.44328 0.45500 0.47382 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55202 0.56759 0.56989 Alpha virt. eigenvalues -- 0.57156 0.57401 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67063 0.67369 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68721 0.71429 0.72308 0.72705 Alpha virt. eigenvalues -- 0.73495 0.74236 0.74253 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08749 1.08952 Alpha virt. eigenvalues -- 1.09592 1.12234 1.12378 1.12991 1.13205 Alpha virt. eigenvalues -- 1.13331 1.14218 1.19718 1.20959 1.21199 Alpha virt. eigenvalues -- 1.38349 1.45155 1.51883 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67171 1.82796 1.83370 2.60538 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658769 -0.008758 -0.001490 -0.001590 0.002794 0.089883 2 Ag -0.008758 18.957052 0.086083 0.085709 0.075604 -0.005516 3 Ag -0.001490 0.086083 18.628689 0.016833 0.051502 0.057888 4 Ag -0.001590 0.085709 0.016833 18.629523 0.051900 0.012731 5 Ag 0.002794 0.075604 0.051502 0.051900 18.628246 0.061006 6 Ag 0.089883 -0.005516 0.057888 0.012731 0.061006 18.632516 7 Ag 0.090147 -0.005416 0.012758 0.057706 0.060761 0.047971 8 Ag 0.089850 -0.005439 0.012757 0.057964 0.013085 0.017428 9 Ag 0.089869 -0.005640 0.057851 0.012715 0.013068 0.056942 10 Ag 0.002829 0.075971 0.051311 0.051602 0.018043 0.013089 11 N 0.055470 0.000022 0.000365 0.000376 -0.000586 -0.004410 12 C -0.002347 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002330 0.000002 -0.000124 -0.000060 0.000047 0.002228 14 C -0.002415 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012383 -0.000001 -0.000021 -0.000297 0.000050 0.001937 16 C -0.002404 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012335 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003745 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002387 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002381 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090147 0.089850 0.089869 0.002829 0.055470 -0.002347 2 Ag -0.005416 -0.005439 -0.005640 0.075971 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057851 0.051311 0.000365 -0.000060 4 Ag 0.057706 0.057964 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060761 0.013085 0.013068 0.018043 -0.000586 0.000049 6 Ag 0.047971 0.017428 0.056942 0.013089 -0.004410 -0.002534 7 Ag 18.632016 0.056662 0.017359 0.013107 -0.004471 0.002290 8 Ag 0.056662 18.632308 0.048193 0.060834 -0.004325 0.002216 9 Ag 0.017359 0.048193 18.632787 0.060842 -0.004520 -0.002545 10 Ag 0.013107 0.060834 0.060842 18.627708 -0.000587 0.000047 11 N -0.004471 -0.004325 -0.004520 -0.000587 6.325397 0.461959 12 C 0.002290 0.002216 -0.002545 0.000047 0.461959 5.281290 13 C -0.002555 -0.002538 0.002282 0.000048 0.462096 -0.197073 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043335 0.452461 15 H -0.003245 -0.003281 0.001948 0.000047 -0.026543 0.328444 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043328 -0.028791 17 H 0.001950 0.001924 -0.003221 0.000052 -0.026617 0.006384 18 C 0.000011 0.000009 0.000010 0.000000 -0.035025 -0.076369 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018081 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000806 21 H -0.000014 -0.000013 -0.000014 0.000000 -0.000182 0.004180 13 14 15 16 17 18 1 Ag -0.002330 -0.002415 0.012383 -0.002404 0.012335 -0.003745 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000297 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000050 -0.000022 0.000048 0.000000 6 Ag 0.002228 -0.000630 0.001937 0.000670 -0.003257 0.000009 7 Ag -0.002555 0.000664 -0.003245 -0.000635 0.001950 0.000011 8 Ag -0.002538 0.000681 -0.003281 -0.000621 0.001924 0.000009 9 Ag 0.002282 -0.000635 0.001948 0.000657 -0.003221 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462096 -0.043335 -0.026543 -0.043328 -0.026617 -0.035025 12 C -0.197073 0.452461 0.328444 -0.028791 0.006384 -0.076369 13 C 5.281181 -0.028767 0.006378 0.452428 0.328400 -0.076357 14 C -0.028767 5.089210 -0.050711 -0.057356 -0.000958 0.527772 15 H 0.006378 -0.050711 0.482004 -0.000958 -0.000069 0.004419 16 C 0.452428 -0.057356 -0.000958 5.089160 -0.050675 0.527756 17 H 0.328400 -0.000958 -0.000069 -0.050675 0.482344 0.004417 18 C -0.076357 0.527772 0.004419 0.527756 0.004417 5.005380 19 H 0.000806 0.312890 0.001981 0.004625 0.000004 -0.018132 20 H -0.018058 0.004625 0.000004 0.312878 0.001973 -0.018141 21 H 0.004176 -0.024622 -0.000069 -0.024617 -0.000068 0.324403 19 20 21 1 Ag 0.002387 0.002381 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000013 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018081 0.000806 0.004180 13 C 0.000806 -0.018058 0.004176 14 C 0.312890 0.004625 -0.024622 15 H 0.001981 0.000004 -0.000069 16 C 0.004625 0.312878 -0.024617 17 H 0.000004 0.001973 -0.000068 18 C -0.018132 -0.018141 0.324403 19 H 0.473492 -0.000076 -0.001648 20 H -0.000076 0.473490 -0.001647 21 H -0.001648 -0.001647 0.476899 Mulliken atomic charges: 1 1 Ag -0.084386 2 Ag -0.249674 3 Ag 0.025905 4 Ag 0.024983 5 Ag 0.024425 6 Ag 0.022198 7 Ag 0.023075 8 Ag 0.022446 9 Ag 0.022191 10 Ag 0.025100 11 N -0.118711 12 C -0.212205 13 C -0.212212 14 C -0.178893 15 H 0.245601 16 C -0.178809 17 H 0.245353 18 C -0.166415 19 H 0.238564 20 H 0.238576 21 H 0.242884 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084386 2 Ag -0.249674 3 Ag 0.025905 4 Ag 0.024983 5 Ag 0.024425 6 Ag 0.022198 7 Ag 0.023075 8 Ag 0.022446 9 Ag 0.022191 10 Ag 0.025100 11 N -0.118711 12 C 0.033396 13 C 0.033142 14 C 0.059671 15 H 0.000000 16 C 0.059767 17 H 0.000000 18 C 0.076469 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6235 Y= -0.0012 Z= -0.0010 Tot= 9.6235 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8964 YY= -226.3528 ZZ= -236.6857 XY= 0.0474 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0819 YY= -11.3745 ZZ= -21.7074 XY= 0.0474 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9373 YYY= 0.0488 ZZZ= 0.0583 XYY= 64.5191 XXY= 0.0268 XXZ= -0.0051 XZZ= 135.7791 YZZ= 0.0338 YYZ= 0.0096 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.2859 YYYY= -2406.1516 ZZZZ= -2207.0673 XXXY= 0.7975 XXXZ= 0.8220 YYYX= -0.2237 YYYZ= -0.0373 ZZZX= -0.3240 ZZZY= -0.2147 XXYY= -2540.2517 XXZZ= -3001.1714 YYZZ= -782.6883 XXYZ= 1.2823 YYXZ= -0.0292 ZZXY= -0.1673 N-N= 3.261274429826D+03 E-N=-1.023204314189D+04 KE= 7.865521345999D+02 Exact polarizability: 707.292 -0.077 410.399 -0.052 0.070 377.533 Approx polarizability:1512.993 -0.1121091.849 -0.054 0.1821004.308 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Nov 8 22:51:10 2008, MaxMem= 1009254400 cpu: 40.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 15 IXYZ=1 IStep= 2. Leave Link 106 at Sat Nov 8 22:51:11 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2692657490 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Nov 8 22:51:11 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sat Nov 8 22:51:19 2008, MaxMem= 1009254400 cpu: 363.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Nov 8 22:51:19 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Nov 8 22:51:20 2008, MaxMem= 1009254400 cpu: 14.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564612830 DIIS: error= 1.77D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564612830 IErMin= 1 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 8.10D-08 BMatP= 8.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=1.21D-04 OVMax= 8.68D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 2.75D-06 CP: 1.00D+00 E= -1706.29564621125 Delta-E= -0.000000082956 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564621125 IErMin= 1 ErrMin= 1.77D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 8.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D+00 0.647D+00 Coeff: 0.353D+00 0.647D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=1.46D-04 DE=-8.30D-08 OVMax= 1.35D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 8.44D-01 E= -1706.29564622952 Delta-E= -0.000000018264 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564622952 IErMin= 3 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 3.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-01 0.415D+00 0.567D+00 Coeff: 0.184D-01 0.415D+00 0.567D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.50D-07 MaxDP=5.61D-05 DE=-1.83D-08 OVMax= 6.52D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.92D-07 CP: 1.00D+00 9.14D-01 5.39D-01 E= -1706.29564624879 Delta-E= -0.000000019275 Rises=F Damp=F DIIS: error= 3.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564624879 IErMin= 4 ErrMin= 3.16D-06 ErrMax= 3.16D-06 EMaxC= 1.00D-01 BMatC= 7.85D-10 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-02 0.234D+00 0.345D+00 0.419D+00 Coeff: 0.301D-02 0.234D+00 0.345D+00 0.419D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=7.86D-06 DE=-1.93D-08 OVMax= 1.57D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 9.13D-01 5.90D-01 4.59D-01 E= -1706.29564625402 Delta-E= -0.000000005230 Rises=F Damp=F DIIS: error= 5.76D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564625402 IErMin= 5 ErrMin= 5.76D-07 ErrMax= 5.76D-07 EMaxC= 1.00D-01 BMatC= 7.94D-11 BMatP= 7.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.859D-01 0.135D+00 0.251D+00 0.529D+00 Coeff: -0.113D-02 0.859D-01 0.135D+00 0.251D+00 0.529D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=3.56D-06 DE=-5.23D-09 OVMax= 8.22D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.04D-08 CP: 1.00D+00 9.14D-01 5.81D-01 5.99D-01 4.21D-01 E= -1706.29564625233 Delta-E= 0.000000001688 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564625402 IErMin= 6 ErrMin= 3.22D-07 ErrMax= 3.22D-07 EMaxC= 1.00D-01 BMatC= 2.79D-11 BMatP= 7.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-02 0.125D-01 0.252D-01 0.895D-01 0.391D+00 0.484D+00 Coeff: -0.159D-02 0.125D-01 0.252D-01 0.895D-01 0.391D+00 0.484D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.45D-08 MaxDP=1.65D-06 DE= 1.69D-09 OVMax= 3.46D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 9.13D-01 5.84D-01 5.52D-01 6.67D-01 CP: 5.36D-01 E= -1706.29564625349 Delta-E= -0.000000001155 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1706.29564625402 IErMin= 7 ErrMin= 1.30D-07 ErrMax= 1.30D-07 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 2.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-03 0.410D-03 0.398D-02 0.322D-01 0.189D+00 0.294D+00 Coeff-Com: 0.481D+00 Coeff: -0.890D-03 0.410D-03 0.398D-02 0.322D-01 0.189D+00 0.294D+00 Coeff: 0.481D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.14D-09 MaxDP=4.32D-07 DE=-1.16D-09 OVMax= 7.02D-07 SCF Done: E(RB+HF-LYP) = -1706.29564625 A.U. after 7 cycles Convg = 0.9138D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865503279367D+02 PE=-1.023203134867D+04 EE= 4.477916108734D+03 Leave Link 502 at Sat Nov 8 22:51:42 2008, MaxMem= 1009254400 cpu: 874.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031457D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44883463D-01 Leave Link 801 at Sat Nov 8 22:51:43 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.91D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.28D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.39D+04 Max=3.48D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.92D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.43D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.18D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.63D+05 Max=3.06D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.92D+05 Max=1.04D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.81D+06 Max=4.77D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.04D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.63D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.94D+07 Max=1.10D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.09D+08 Max=2.28D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.35D+08 Max=4.39D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.59D+08 Max=8.44D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.49D+09 Max=1.58D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.77D+09 Max=5.10D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.97D+09 Max=7.69D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.11D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.60D+09 Max=6.45D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.12D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.18D+09 Max=2.66D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.24D+09 Max=1.49D+11 LinEq1: Iter= 28 NonCon= 20 RMS=2.04D+09 Max=1.44D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.35D+09 Max=3.31D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.30D+09 Max=2.22D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.48D+09 Max=1.72D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.49D+09 Max=8.60D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.67D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.15D+09 Max=8.94D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.38D+08 Max=7.76D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.52D+08 Max=9.73D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.84D+08 Max=5.88D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.94D+08 Max=1.98D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.17D+08 Max=2.14D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.39D+08 Max=2.66D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.94D+08 Max=2.09D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.54D+08 Max=1.30D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.78D+07 Max=6.16D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.85D+07 Max=6.62D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.99D+07 Max=3.95D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.75D+07 Max=2.74D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.03D+07 Max=1.98D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.44D+07 Max=1.23D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.16D+07 Max=1.27D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.11D+06 Max=5.11D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.90D+06 Max=3.95D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.95D+06 Max=3.17D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.85D+06 Max=3.74D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.21D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.69D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.62D+05 Max=4.81D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.91D+05 Max=2.18D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.22D+05 Max=1.42D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.41D+05 Max=9.02D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.24D+05 Max=7.48D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.75D+04 Max=2.92D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.78D+04 Max=2.26D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.08D+04 Max=2.30D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.75D+04 Max=1.60D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.75D+04 Max=2.21D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.03D+04 Max=6.40D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.26D+03 Max=3.87D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.20D+03 Max=3.15D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.15D+03 Max=2.54D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.22D+03 Max=1.13D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.39D+02 Max=5.66D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.66D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.20D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.59D+01 Max=5.11D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.54D+01 Max=1.83D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.15D+00 Max=8.01D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.42D+00 Max=2.11D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.68D+00 Max=1.05D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.44D-01 Max=3.86D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.69D-01 Max=1.56D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.51D-01 Max=8.27D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.45D-02 Max=2.59D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.55D-02 Max=1.15D+00 LinEq1: Iter= 84 NonCon= 9 RMS=8.84D-03 Max=8.27D-01 LinEq1: Iter= 85 NonCon= 6 RMS=2.97D-03 Max=2.93D-01 LinEq1: Iter= 86 NonCon= 6 RMS=7.95D-04 Max=5.95D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.66D-04 Max=3.10D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.31D-05 Max=5.56D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.56D-05 Max=1.59D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.03D-05 Max=5.88D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.06D-06 Max=2.96D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.34D-06 Max=7.72D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.84D-07 Max=4.31D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.93D-07 Max=1.31D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.01D-07 Max=4.71D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.79D-08 Max=3.02D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.59D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.26D-09 Max=4.18D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.40D-09 Max=2.14D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707320D+03 2 -0.766953D-01 0.410412D+03 3 -0.518462D-01 0.697879D-01 0.377533D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853866D+03 2 -0.116821D+00 0.452912D+03 3 -0.678329D-01 0.663922D-01 0.419281D+03 Isotropic polarizability for W= 0.058042 575.35 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979675D+03 2 -0.158596D+00 0.483364D+03 3 -0.965783D-01 0.629926D-01 0.449305D+03 Isotropic polarizability for W= 0.072323 637.45 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152173D+04 2 -0.524995D+00 0.541505D+03 3 -0.343149D+00 0.518339D-01 0.506884D+03 Isotropic polarizability for W= 0.088645 856.71 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267963D+05 2 0.111401D+02 0.860952D+03 3 0.633467D+01 0.796260D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8372.20 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196199D+03 2 0.264402D+01 0.252355D+04 3 0.117457D+01 0.682795D+00 0.191400D+04 Isotropic polarizability for W= 0.140195 1413.78 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644948D+03 2 0.266435D+01 -0.138667D+04 3 0.457561D-02 -0.140895D+01 -0.512951D+03 Isotropic polarizability for W= 0.154452 -848.19 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707320D+03-0.766953D-01-0.518462D-01 2-0.766953D-01 0.410412D+03 0.697879D-01 3-0.518462D-01 0.697879D-01 0.377533D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853866D+03-0.116821D+00-0.678329D-01 2-0.116821D+00 0.452912D+03 0.663922D-01 3-0.678329D-01 0.663922D-01 0.419281D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979675D+03-0.158596D+00-0.965783D-01 2-0.158596D+00 0.483364D+03 0.629926D-01 3-0.965783D-01 0.629926D-01 0.449305D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152173D+04-0.524995D+00-0.343149D+00 2-0.524995D+00 0.541505D+03 0.518339D-01 3-0.343149D+00 0.518339D-01 0.506884D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267963D+05 0.111401D+02 0.633467D+01 2 0.111401D+02 0.860952D+03 0.796260D-01 3 0.633467D+01 0.796260D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196199D+03 0.264402D+01 0.117457D+01 2 0.264402D+01 0.252355D+04 0.682795D+00 3 0.117457D+01 0.682795D+00 0.191400D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644948D+03 0.266435D+01 0.457561D-02 2 0.266435D+01-0.138667D+04-0.140895D+01 3 0.457561D-02-0.140895D+01-0.512951D+03 Leave Link 1002 at Sun Nov 9 00:14:13 2008, MaxMem= 1009254400 cpu: 240327.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37984 -10.26564 -10.26558 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24224 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80080 -0.66784 Alpha occ. eigenvalues -- -0.66352 -0.56435 -0.51698 -0.50572 -0.46907 Alpha occ. eigenvalues -- -0.44383 -0.43231 -0.40195 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32917 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00891 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03535 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07622 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13646 0.13681 0.15778 0.16214 0.16760 Alpha virt. eigenvalues -- 0.19884 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21759 0.23980 0.24624 0.25630 Alpha virt. eigenvalues -- 0.25763 0.26110 0.27195 0.27484 0.28501 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30096 0.30794 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35383 Alpha virt. eigenvalues -- 0.36586 0.37031 0.37684 0.38981 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44330 0.45500 0.47383 Alpha virt. eigenvalues -- 0.53072 0.54771 0.55199 0.56759 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58771 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63453 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67369 0.67414 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76641 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82917 0.86140 Alpha virt. eigenvalues -- 0.88182 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08739 1.08937 Alpha virt. eigenvalues -- 1.09592 1.12234 1.12376 1.12991 1.13185 Alpha virt. eigenvalues -- 1.13331 1.14209 1.19696 1.20959 1.21184 Alpha virt. eigenvalues -- 1.38335 1.45152 1.51883 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67174 1.82796 1.83369 2.60542 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42042 3.92857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658785 -0.008757 -0.001488 -0.001597 0.002794 0.089881 2 Ag -0.008757 18.957050 0.086087 0.085718 0.075601 -0.005523 3 Ag -0.001488 0.086087 18.628679 0.016833 0.051499 0.057888 4 Ag -0.001597 0.085718 0.016833 18.629528 0.051900 0.012730 5 Ag 0.002794 0.075601 0.051499 0.051900 18.628240 0.061008 6 Ag 0.089881 -0.005523 0.057888 0.012730 0.061008 18.632532 7 Ag 0.090144 -0.005414 0.012759 0.057706 0.060763 0.047972 8 Ag 0.089847 -0.005437 0.012758 0.057964 0.013086 0.017428 9 Ag 0.089867 -0.005647 0.057851 0.012714 0.013070 0.056950 10 Ag 0.002829 0.075969 0.051307 0.051602 0.018042 0.013091 11 N 0.055472 0.000022 0.000365 0.000376 -0.000587 -0.004417 12 C -0.002343 0.000002 -0.000060 -0.000124 0.000049 -0.002530 13 C -0.002347 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002418 0.000000 0.000000 0.000062 -0.000022 -0.000631 15 H 0.012416 -0.000001 -0.000022 -0.000298 0.000051 0.001942 16 C -0.002404 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003256 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002385 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090144 0.089847 0.089867 0.002829 0.055472 -0.002343 2 Ag -0.005414 -0.005437 -0.005647 0.075969 0.000022 0.000002 3 Ag 0.012759 0.012758 0.057851 0.051307 0.000365 -0.000060 4 Ag 0.057706 0.057964 0.012714 0.051602 0.000376 -0.000124 5 Ag 0.060763 0.013086 0.013070 0.018042 -0.000587 0.000049 6 Ag 0.047972 0.017428 0.056950 0.013091 -0.004417 -0.002530 7 Ag 18.632000 0.056652 0.017359 0.013108 -0.004467 0.002284 8 Ag 0.056652 18.632292 0.048194 0.060837 -0.004321 0.002211 9 Ag 0.017359 0.048194 18.632803 0.060844 -0.004527 -0.002541 10 Ag 0.013108 0.060837 0.060844 18.627701 -0.000588 0.000047 11 N -0.004467 -0.004321 -0.004527 -0.000588 6.325481 0.461936 12 C 0.002284 0.002211 -0.002541 0.000047 0.461936 5.281101 13 C -0.002555 -0.002538 0.002284 0.000048 0.462047 -0.197041 14 C 0.000665 0.000682 -0.000637 -0.000021 -0.043317 0.452305 15 H -0.003248 -0.003284 0.001952 0.000047 -0.026609 0.328406 16 C -0.000634 -0.000621 0.000656 -0.000022 -0.043333 -0.028788 17 H 0.001950 0.001924 -0.003220 0.000052 -0.026613 0.006382 18 C 0.000011 0.000009 0.000011 0.000000 -0.035028 -0.076347 19 H -0.000293 -0.000291 0.000152 0.000001 0.003476 -0.018073 20 H 0.000152 0.000149 -0.000291 0.000001 0.003478 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002347 -0.002418 0.012416 -0.002404 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000631 0.001942 0.000670 -0.003256 0.000010 7 Ag -0.002555 0.000665 -0.003248 -0.000634 0.001950 0.000011 8 Ag -0.002538 0.000682 -0.003284 -0.000621 0.001924 0.000009 9 Ag 0.002284 -0.000637 0.001952 0.000656 -0.003220 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462047 -0.043317 -0.026609 -0.043333 -0.026613 -0.035028 12 C -0.197041 0.452305 0.328406 -0.028788 0.006382 -0.076347 13 C 5.281263 -0.028789 0.006368 0.452427 0.328394 -0.076341 14 C -0.028789 5.089301 -0.050740 -0.057363 -0.000957 0.527719 15 H 0.006368 -0.050740 0.482636 -0.000957 -0.000069 0.004419 16 C 0.452427 -0.057363 -0.000957 5.089162 -0.050674 0.527754 17 H 0.328394 -0.000957 -0.000069 -0.050674 0.482343 0.004416 18 C -0.076341 0.527719 0.004419 0.527754 0.004416 5.005468 19 H 0.000806 0.312919 0.001964 0.004625 0.000004 -0.018152 20 H -0.018057 0.004623 0.000004 0.312880 0.001972 -0.018143 21 H 0.004176 -0.024608 -0.000068 -0.024616 -0.000068 0.324385 19 20 21 1 Ag 0.002385 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000149 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003476 0.003478 -0.000182 12 C -0.018073 0.000807 0.004175 13 C 0.000806 -0.018057 0.004176 14 C 0.312919 0.004623 -0.024608 15 H 0.001964 0.000004 -0.000068 16 C 0.004625 0.312880 -0.024616 17 H 0.000004 0.001972 -0.000068 18 C -0.018152 -0.018143 0.324385 19 H 0.473466 -0.000076 -0.001647 20 H -0.000076 0.473487 -0.001648 21 H -0.001647 -0.001648 0.476900 Mulliken atomic charges: 1 1 Ag -0.084400 2 Ag -0.249671 3 Ag 0.025911 4 Ag 0.024979 5 Ag 0.024431 6 Ag 0.022175 7 Ag 0.023099 8 Ag 0.022471 9 Ag 0.022169 10 Ag 0.025105 11 N -0.118665 12 C -0.211858 13 C -0.212241 14 C -0.178773 15 H 0.245092 16 C -0.178804 17 H 0.245358 18 C -0.166442 19 H 0.238593 20 H 0.238580 21 H 0.242890 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084400 2 Ag -0.249671 3 Ag 0.025911 4 Ag 0.024979 5 Ag 0.024431 6 Ag 0.022175 7 Ag 0.023099 8 Ag 0.022471 9 Ag 0.022169 10 Ag 0.025105 11 N -0.118665 12 C 0.033234 13 C 0.033117 14 C 0.059820 15 H 0.000000 16 C 0.059776 17 H 0.000000 18 C 0.076448 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6228 Y= -0.0019 Z= -0.0010 Tot= 9.6228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8978 YY= -226.3546 ZZ= -236.6867 XY= 0.0523 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0819 YY= -11.3749 ZZ= -21.7070 XY= 0.0523 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9306 YYY= 0.0389 ZZZ= 0.0583 XYY= 64.5339 XXY= -0.0058 XXZ= -0.0052 XZZ= 135.7867 YZZ= 0.0299 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1288 YYYY= -2406.1913 ZZZZ= -2207.0640 XXXY= 1.0201 XXXZ= 0.8228 YYYX= -0.1647 YYYZ= -0.0374 ZZZX= -0.3239 ZZZY= -0.2147 XXYY= -2540.3480 XXZZ= -3001.2055 YYZZ= -782.6972 XXYZ= 1.2820 YYXZ= -0.0291 ZZXY= -0.1471 N-N= 3.261269265749D+03 E-N=-1.023203134747D+04 KE= 7.865503279367D+02 Exact polarizability: 707.320 -0.077 410.412 -0.052 0.070 377.533 Approx polarizability:1513.037 -0.1181091.875 -0.054 0.1821004.306 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Nov 9 00:14:15 2008, MaxMem= 1009254400 cpu: 31.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 15 IXYZ=2 IStep= 1. Leave Link 106 at Sun Nov 9 00:14:15 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2797438268 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Nov 9 00:14:15 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sun Nov 9 00:14:22 2008, MaxMem= 1009254400 cpu: 258.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Nov 9 00:14:23 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Nov 9 00:14:24 2008, MaxMem= 1009254400 cpu: 13.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564616960 DIIS: error= 1.78D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564616960 IErMin= 1 ErrMin= 1.78D-05 ErrMax= 1.78D-05 EMaxC= 1.00D-01 BMatC= 8.12D-08 BMatP= 8.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=1.21D-04 OVMax= 8.74D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 2.76D-06 CP: 1.00D+00 E= -1706.29564625268 Delta-E= -0.000000083077 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564625268 IErMin= 1 ErrMin= 1.78D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 8.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D+00 0.647D+00 Coeff: 0.353D+00 0.647D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=1.46D-04 DE=-8.31D-08 OVMax= 1.35D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 8.44D-01 E= -1706.29564627111 Delta-E= -0.000000018432 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564627111 IErMin= 3 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 3.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01 0.415D+00 0.567D+00 Coeff: 0.185D-01 0.415D+00 0.567D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.48D-07 MaxDP=5.61D-05 DE=-1.84D-08 OVMax= 6.51D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 1.00D+00 9.14D-01 5.40D-01 E= -1706.29564629070 Delta-E= -0.000000019591 Rises=F Damp=F DIIS: error= 3.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564629070 IErMin= 4 ErrMin= 3.17D-06 ErrMax= 3.17D-06 EMaxC= 1.00D-01 BMatC= 7.75D-10 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-02 0.233D+00 0.344D+00 0.420D+00 Coeff: 0.305D-02 0.233D+00 0.344D+00 0.420D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=7.88D-06 DE=-1.96D-08 OVMax= 1.54D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 9.13D-01 5.91D-01 4.66D-01 E= -1706.29564628777 Delta-E= 0.000000002932 Rises=F Damp=F DIIS: error= 5.78D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.29564629070 IErMin= 5 ErrMin= 5.78D-07 ErrMax= 5.78D-07 EMaxC= 1.00D-01 BMatC= 7.81D-11 BMatP= 7.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.851D-01 0.134D+00 0.251D+00 0.531D+00 Coeff: -0.112D-02 0.851D-01 0.134D+00 0.251D+00 0.531D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.93D-08 MaxDP=3.48D-06 DE= 2.93D-09 OVMax= 8.19D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.06D-08 CP: 1.00D+00 9.14D-01 5.81D-01 6.03D-01 4.20D-01 E= -1706.29564628957 Delta-E= -0.000000001804 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -1706.29564629070 IErMin= 6 ErrMin= 3.31D-07 ErrMax= 3.31D-07 EMaxC= 1.00D-01 BMatC= 2.81D-11 BMatP= 7.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-02 0.125D-01 0.251D-01 0.899D-01 0.393D+00 0.481D+00 Coeff: -0.159D-02 0.125D-01 0.251D-01 0.899D-01 0.393D+00 0.481D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.46D-08 MaxDP=1.63D-06 DE=-1.80D-09 OVMax= 3.49D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 9.13D-01 5.85D-01 5.57D-01 6.69D-01 CP: 5.32D-01 E= -1706.29564628851 Delta-E= 0.000000001057 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 4 EnMin= -1706.29564629070 IErMin= 7 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 2.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-03 0.402D-03 0.396D-02 0.324D-01 0.190D+00 0.293D+00 Coeff-Com: 0.481D+00 Coeff: -0.889D-03 0.402D-03 0.396D-02 0.324D-01 0.190D+00 0.293D+00 Coeff: 0.481D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.16D-09 MaxDP=4.31D-07 DE= 1.06D-09 OVMax= 7.09D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 5.10D-09 CP: 1.00D+00 9.13D-01 5.85D-01 5.67D-01 6.38D-01 CP: 5.98D-01 6.66D-01 E= -1706.29564628957 Delta-E= -0.000000001058 Rises=F Damp=F DIIS: error= 3.75D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 4 EnMin= -1706.29564629070 IErMin= 8 ErrMin= 3.75D-08 ErrMax= 3.75D-08 EMaxC= 1.00D-01 BMatC= 7.87D-14 BMatP= 1.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-03-0.428D-03 0.492D-03 0.969D-02 0.682D-01 0.113D+00 Coeff-Com: 0.241D+00 0.569D+00 Coeff: -0.311D-03-0.428D-03 0.492D-03 0.969D-02 0.682D-01 0.113D+00 Coeff: 0.241D+00 0.569D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.54D-09 MaxDP=1.25D-07 DE=-1.06D-09 OVMax= 3.90D-07 SCF Done: E(RB+HF-LYP) = -1706.29564629 A.U. after 8 cycles Convg = 0.3544D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865526108900D+02 PE=-1.023205375676D+04 EE= 4.477925755753D+03 Leave Link 502 at Sun Nov 9 00:14:47 2008, MaxMem= 1009254400 cpu: 991.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12032308D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882271D-01 Leave Link 801 at Sun Nov 9 00:14:48 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.98D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.13D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.90D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.26D+03 Max=9.62D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.41D+04 Max=3.51D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.94D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.20D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.63D+05 Max=3.05D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.88D+05 Max=1.03D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.79D+06 Max=4.75D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.32D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.61D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.72D+07 Max=1.06D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.07D+08 Max=2.23D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.31D+08 Max=4.47D+10 LinEq1: Iter= 18 NonCon= 21 RMS=7.65D+08 Max=8.30D+10 LinEq1: Iter= 19 NonCon= 21 RMS=9.92D+08 Max=6.31D+10 LinEq1: Iter= 20 NonCon= 21 RMS=1.37D+09 Max=1.19D+11 LinEq1: Iter= 21 NonCon= 21 RMS=3.72D+09 Max=6.34D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.02D+09 Max=3.66D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.59D+09 Max=6.39D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.11D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.09D+09 Max=2.45D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.04D+09 Max=1.42D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.04D+09 Max=1.25D+11 LinEq1: Iter= 29 NonCon= 19 RMS=1.77D+09 Max=2.38D+11 LinEq1: Iter= 30 NonCon= 19 RMS=1.81D+09 Max=1.74D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.21D+09 Max=1.73D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.44D+09 Max=9.64D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.14D+09 Max=7.54D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.13D+09 Max=8.83D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.31D+08 Max=7.43D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.26D+08 Max=9.16D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.76D+08 Max=5.67D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.92D+08 Max=1.69D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.22D+08 Max=2.20D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.42D+08 Max=2.73D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.96D+08 Max=2.05D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.55D+08 Max=1.24D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.72D+07 Max=6.08D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.88D+07 Max=6.74D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.94D+07 Max=3.76D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.70D+07 Max=2.64D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.02D+07 Max=2.00D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.43D+07 Max=1.26D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.14D+07 Max=1.23D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.10D+06 Max=5.16D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.81D+06 Max=4.27D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.05D+06 Max=3.09D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.89D+06 Max=3.88D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.22D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.75D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.44D+05 Max=4.91D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.81D+05 Max=2.18D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.13D+05 Max=1.50D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.37D+05 Max=8.73D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.21D+05 Max=7.40D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.60D+04 Max=3.03D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.64D+04 Max=2.18D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.92D+04 Max=1.93D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.62D+04 Max=1.37D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.52D+04 Max=1.92D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.55D+03 Max=6.84D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.03D+03 Max=4.71D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.10D+03 Max=3.12D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.12D+03 Max=2.51D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.20D+03 Max=1.11D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.38D+02 Max=5.65D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.66D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.19D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.57D+01 Max=5.12D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.50D+01 Max=1.81D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.06D+00 Max=7.94D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.38D+00 Max=1.69D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.48D+00 Max=1.03D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.32D-01 Max=3.76D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.70D-01 Max=1.61D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.52D-01 Max=8.24D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.64D-02 Max=3.27D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.68D-02 Max=1.51D+00 LinEq1: Iter= 84 NonCon= 8 RMS=9.78D-03 Max=9.29D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.26D-03 Max=2.68D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.28D-04 Max=5.88D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.69D-04 Max=3.20D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.32D-05 Max=5.61D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.57D-05 Max=1.59D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.00D-05 Max=5.93D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.01D-06 Max=2.93D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.32D-06 Max=7.58D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.86D-07 Max=4.34D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.85D-07 Max=1.23D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.68D-08 Max=4.69D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.71D-08 Max=3.02D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.58D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.26D-09 Max=4.18D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.37D-09 Max=2.13D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707303D+03 2 -0.798345D-01 0.410391D+03 3 -0.518756D-01 0.697451D-01 0.377531D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853839D+03 2 -0.117651D+00 0.452891D+03 3 -0.678622D-01 0.663514D-01 0.419279D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979628D+03 2 -0.155877D+00 0.483343D+03 3 -0.966121D-01 0.629518D-01 0.449303D+03 Isotropic polarizability for W= 0.072323 637.43 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152143D+04 2 -0.496652D+00 0.541484D+03 3 -0.343063D+00 0.517787D-01 0.506882D+03 Isotropic polarizability for W= 0.088645 856.60 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268050D+05 2 0.107906D+02 0.860923D+03 3 0.633757D+01 0.797112D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8375.11 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196192D+03 2 0.255649D+01 0.252245D+04 3 0.117488D+01 0.683949D+00 0.191393D+04 Isotropic polarizability for W= 0.140195 1413.40 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644925D+03 2 0.259777D+01 -0.138800D+04 3 0.341976D-02 -0.141454D+01 -0.512997D+03 Isotropic polarizability for W= 0.154452 -848.64 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707303D+03-0.798345D-01-0.518756D-01 2-0.798345D-01 0.410391D+03 0.697451D-01 3-0.518756D-01 0.697451D-01 0.377531D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853839D+03-0.117651D+00-0.678622D-01 2-0.117651D+00 0.452891D+03 0.663514D-01 3-0.678622D-01 0.663514D-01 0.419279D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979628D+03-0.155877D+00-0.966121D-01 2-0.155877D+00 0.483343D+03 0.629518D-01 3-0.966121D-01 0.629518D-01 0.449303D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152143D+04-0.496652D+00-0.343063D+00 2-0.496652D+00 0.541484D+03 0.517787D-01 3-0.343063D+00 0.517787D-01 0.506882D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268050D+05 0.107906D+02 0.633757D+01 2 0.107906D+02 0.860923D+03 0.797112D-01 3 0.633757D+01 0.797112D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196192D+03 0.255649D+01 0.117488D+01 2 0.255649D+01 0.252245D+04 0.683949D+00 3 0.117488D+01 0.683949D+00 0.191393D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644925D+03 0.259777D+01 0.341976D-02 2 0.259777D+01-0.138800D+04-0.141454D+01 3 0.341976D-02-0.141454D+01-0.512997D+03 Leave Link 1002 at Sun Nov 9 01:36:50 2008, MaxMem= 1009254400 cpu: 242781.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37981 -10.26556 -10.26549 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57531 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21256 -0.98557 -0.84017 -0.80083 -0.66790 Alpha occ. eigenvalues -- -0.66354 -0.56443 -0.51696 -0.50579 -0.46914 Alpha occ. eigenvalues -- -0.44384 -0.43230 -0.40199 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36192 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33243 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29909 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03537 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07624 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09590 0.09779 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13655 0.13681 0.15778 0.16214 0.16773 Alpha virt. eigenvalues -- 0.19886 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21770 0.23988 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26112 0.27195 0.27484 0.28523 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30098 0.30797 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32974 0.34497 0.34794 0.35375 Alpha virt. eigenvalues -- 0.36587 0.37026 0.37685 0.38978 0.40923 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44337 0.45500 0.47380 Alpha virt. eigenvalues -- 0.53073 0.54772 0.55198 0.56761 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57994 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62722 0.63450 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76638 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82920 0.86140 Alpha virt. eigenvalues -- 0.88184 0.89606 0.89609 0.90360 0.92014 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94879 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04123 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06546 1.08507 1.08755 1.08956 Alpha virt. eigenvalues -- 1.09592 1.12232 1.12380 1.12990 1.13214 Alpha virt. eigenvalues -- 1.13331 1.14226 1.19724 1.20959 1.21201 Alpha virt. eigenvalues -- 1.38342 1.45151 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67157 1.82796 1.83370 2.60540 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42038 3.92848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658814 -0.008756 -0.001494 -0.001592 0.002794 0.089883 2 Ag -0.008756 18.957049 0.086092 0.085701 0.075604 -0.005515 3 Ag -0.001494 0.086092 18.628685 0.016832 0.051501 0.057887 4 Ag -0.001592 0.085701 0.016832 18.629520 0.051901 0.012733 5 Ag 0.002794 0.075604 0.051501 0.051901 18.628243 0.061006 6 Ag 0.089883 -0.005515 0.057887 0.012733 0.061006 18.632514 7 Ag 0.090147 -0.005419 0.012757 0.057710 0.060763 0.047969 8 Ag 0.089849 -0.005442 0.012756 0.057967 0.013086 0.017426 9 Ag 0.089869 -0.005639 0.057850 0.012716 0.013067 0.056939 10 Ag 0.002828 0.075972 0.051310 0.051603 0.018042 0.013089 11 N 0.055466 0.000022 0.000365 0.000375 -0.000586 -0.004407 12 C -0.002361 0.000002 -0.000060 -0.000124 0.000049 -0.002537 13 C -0.002333 0.000002 -0.000124 -0.000060 0.000047 0.002232 14 C -0.002406 0.000000 0.000000 0.000062 -0.000022 -0.000628 15 H 0.012390 -0.000001 -0.000021 -0.000297 0.000050 0.001939 16 C -0.002407 0.000000 0.000062 0.000000 -0.000022 0.000672 17 H 0.012334 -0.000001 -0.000295 -0.000022 0.000048 -0.003259 18 C -0.003747 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002388 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002381 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000368 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090147 0.089849 0.089869 0.002828 0.055466 -0.002361 2 Ag -0.005419 -0.005442 -0.005639 0.075972 0.000022 0.000002 3 Ag 0.012757 0.012756 0.057850 0.051310 0.000365 -0.000060 4 Ag 0.057710 0.057967 0.012716 0.051603 0.000375 -0.000124 5 Ag 0.060763 0.013086 0.013067 0.018042 -0.000586 0.000049 6 Ag 0.047969 0.017426 0.056939 0.013089 -0.004407 -0.002537 7 Ag 18.632015 0.056662 0.017357 0.013107 -0.004472 0.002291 8 Ag 0.056662 18.632307 0.048191 0.060837 -0.004325 0.002218 9 Ag 0.017357 0.048191 18.632785 0.060842 -0.004518 -0.002549 10 Ag 0.013107 0.060837 0.060842 18.627704 -0.000587 0.000047 11 N -0.004472 -0.004325 -0.004518 -0.000587 6.325427 0.462082 12 C 0.002291 0.002218 -0.002549 0.000047 0.462082 5.281317 13 C -0.002558 -0.002541 0.002286 0.000048 0.462038 -0.197154 14 C 0.000663 0.000680 -0.000634 -0.000021 -0.043349 0.452487 15 H -0.003244 -0.003280 0.001949 0.000047 -0.026631 0.328386 16 C -0.000635 -0.000622 0.000658 -0.000022 -0.043323 -0.028788 17 H 0.001951 0.001925 -0.003223 0.000052 -0.026614 0.006391 18 C 0.000011 0.000009 0.000010 0.000000 -0.035031 -0.076307 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018044 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000808 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004174 13 14 15 16 17 18 1 Ag -0.002333 -0.002406 0.012390 -0.002407 0.012334 -0.003747 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000297 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000050 -0.000022 0.000048 0.000000 6 Ag 0.002232 -0.000628 0.001939 0.000672 -0.003259 0.000009 7 Ag -0.002558 0.000663 -0.003244 -0.000635 0.001951 0.000011 8 Ag -0.002541 0.000680 -0.003280 -0.000622 0.001925 0.000009 9 Ag 0.002286 -0.000634 0.001949 0.000658 -0.003223 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462038 -0.043349 -0.026631 -0.043323 -0.026614 -0.035031 12 C -0.197154 0.452487 0.328386 -0.028788 0.006391 -0.076307 13 C 5.281310 -0.028770 0.006401 0.452430 0.328407 -0.076352 14 C -0.028770 5.089114 -0.050632 -0.057347 -0.000960 0.527783 15 H 0.006401 -0.050632 0.481937 -0.000960 -0.000069 0.004410 16 C 0.452430 -0.057347 -0.000960 5.089135 -0.050683 0.527751 17 H 0.328407 -0.000960 -0.000069 -0.050683 0.482337 0.004417 18 C -0.076352 0.527783 0.004410 0.527751 0.004417 5.005339 19 H 0.000807 0.312865 0.001980 0.004623 0.000004 -0.018141 20 H -0.018056 0.004624 0.000004 0.312882 0.001973 -0.018139 21 H 0.004177 -0.024626 -0.000068 -0.024609 -0.000068 0.324395 19 20 21 1 Ag 0.002388 0.002381 0.000368 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018044 0.000808 0.004174 13 C 0.000807 -0.018056 0.004177 14 C 0.312865 0.004624 -0.024626 15 H 0.001980 0.000004 -0.000068 16 C 0.004623 0.312882 -0.024609 17 H 0.000004 0.001973 -0.000068 18 C -0.018141 -0.018139 0.324395 19 H 0.473489 -0.000076 -0.001648 20 H -0.000076 0.473492 -0.001647 21 H -0.001648 -0.001647 0.476903 Mulliken atomic charges: 1 1 Ag -0.084415 2 Ag -0.249670 3 Ag 0.025909 4 Ag 0.024987 5 Ag 0.024427 6 Ag 0.022203 7 Ag 0.023081 8 Ag 0.022453 9 Ag 0.022196 10 Ag 0.025102 11 N -0.118705 12 C -0.212327 13 C -0.212237 14 C -0.178882 15 H 0.245710 16 C -0.178794 17 H 0.245356 18 C -0.166414 19 H 0.238567 20 H 0.238567 21 H 0.242888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084415 2 Ag -0.249670 3 Ag 0.025909 4 Ag 0.024987 5 Ag 0.024427 6 Ag 0.022203 7 Ag 0.023081 8 Ag 0.022453 9 Ag 0.022196 10 Ag 0.025102 11 N -0.118705 12 C 0.033383 13 C 0.033119 14 C 0.059685 15 H 0.000000 16 C 0.059773 17 H 0.000000 18 C 0.076474 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6224 Y= -0.0017 Z= -0.0010 Tot= 9.6224 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9016 YY= -226.3551 ZZ= -236.6850 XY= 0.0509 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0790 YY= -11.3746 ZZ= -21.7044 XY= 0.0509 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9050 YYY= 0.0421 ZZZ= 0.0583 XYY= 64.5376 XXY= 0.0065 XXZ= -0.0051 XZZ= 135.7776 YZZ= 0.0349 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.2718 YYYY= -2406.1573 ZZZZ= -2207.0615 XXXY= 0.9204 XXXZ= 0.8222 YYYX= -0.1880 YYYZ= -0.0374 ZZZX= -0.3240 ZZZY= -0.2147 XXYY= -2540.3553 XXZZ= -3001.1529 YYZZ= -782.6821 XXYZ= 1.2821 YYXZ= -0.0292 ZZXY= -0.1761 N-N= 3.261279743827D+03 E-N=-1.023205375119D+04 KE= 7.865526108900D+02 Exact polarizability: 707.303 -0.080 410.391 -0.052 0.070 377.531 Approx polarizability:1513.013 -0.1271091.837 -0.054 0.1821004.303 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Nov 9 01:36:54 2008, MaxMem= 1009254400 cpu: 45.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 15 IXYZ=2 IStep= 2. Leave Link 106 at Sun Nov 9 01:36:55 2008, MaxMem= 1009254400 cpu: 8.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2744873065 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Nov 9 01:36:55 2008, MaxMem= 1009254400 cpu: 9.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sun Nov 9 01:37:03 2008, MaxMem= 1009254400 cpu: 278.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Nov 9 01:37:03 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Nov 9 01:37:04 2008, MaxMem= 1009254400 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564665731 DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564665731 IErMin= 1 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.09D-04 OVMax= 8.68D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 E= -1706.29564671551 Delta-E= -0.000000058205 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564671551 IErMin= 2 ErrMin= 2.21D-06 ErrMax= 2.21D-06 EMaxC= 1.00D-01 BMatC= 3.95D-10 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-01 0.105D+01 Coeff: -0.533D-01 0.105D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.68D-07 MaxDP=2.03D-05 DE=-5.82D-08 OVMax= 2.60D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.65D-07 CP: 1.00D+00 1.03D+00 E= -1706.29564671561 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564671561 IErMin= 2 ErrMin= 2.21D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 4.66D-10 BMatP= 3.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-01 0.587D+00 0.453D+00 Coeff: -0.397D-01 0.587D+00 0.453D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=6.01D-06 DE=-9.73D-11 OVMax= 2.52D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 1.04D+00 5.44D-01 E= -1706.29564671623 Delta-E= -0.000000000620 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564671623 IErMin= 4 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 3.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.168D+00 0.368D+00 0.480D+00 Coeff: -0.159D-01 0.168D+00 0.368D+00 0.480D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=2.75D-06 DE=-6.20D-10 OVMax= 9.30D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 5.35D-08 CP: 1.00D+00 1.04D+00 6.40D-01 5.83D-01 E= -1706.29564671662 Delta-E= -0.000000000388 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564671662 IErMin= 5 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 4.40D-12 BMatP= 1.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-02 0.309D-01 0.149D+00 0.212D+00 0.613D+00 Coeff: -0.431D-02 0.309D-01 0.149D+00 0.212D+00 0.613D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=7.81D-07 DE=-3.88D-10 OVMax= 2.19D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.04D+00 6.70D-01 5.74D-01 7.27D-01 E= -1706.29564671655 Delta-E= 0.000000000065 Rises=F Damp=F DIIS: error= 4.23D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564671662 IErMin= 6 ErrMin= 4.23D-08 ErrMax= 4.23D-08 EMaxC= 1.00D-01 BMatC= 7.76D-13 BMatP= 4.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-03-0.635D-02 0.299D-01 0.577D-01 0.319D+00 0.600D+00 Coeff: -0.206D-03-0.635D-02 0.299D-01 0.577D-01 0.319D+00 0.600D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.02D-09 MaxDP=2.43D-07 DE= 6.46D-11 OVMax= 2.02D-07 SCF Done: E(RB+HF-LYP) = -1706.29564672 A.U. after 6 cycles Convg = 0.7019D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514650589D+02 PE=-1.023204251463D+04 EE= 4.477920915545D+03 Leave Link 502 at Sun Nov 9 01:37:26 2008, MaxMem= 1009254400 cpu: 820.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031883D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882874D-01 Leave Link 801 at Sun Nov 9 01:37:26 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.91D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.28D+03 Max=9.62D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.18D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.61D+05 Max=3.09D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.91D+05 Max=1.04D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.73D+06 Max=4.78D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.10D+07 Max=1.02D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.38D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.80D+07 Max=1.08D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.25D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.22D+08 Max=4.74D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.19D+08 Max=8.36D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.11D+09 Max=6.93D+10 LinEq1: Iter= 20 NonCon= 21 RMS=2.17D+09 Max=3.15D+11 LinEq1: Iter= 21 NonCon= 21 RMS=6.59D+09 Max=7.32D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.10D+09 Max=3.75D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.61D+09 Max=6.45D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.12D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.11D+09 Max=2.56D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.06D+09 Max=1.27D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.08D+09 Max=2.87D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.10D+09 Max=2.07D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.36D+09 Max=1.88D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.45D+09 Max=9.10D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.16D+09 Max=7.70D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.15D+09 Max=8.82D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.33D+08 Max=7.52D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.95D+08 Max=9.75D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.89D+08 Max=5.90D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.90D+08 Max=1.83D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.25D+08 Max=2.21D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.52D+08 Max=2.87D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.96D+08 Max=1.97D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.53D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.68D+07 Max=5.93D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.68D+07 Max=6.46D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.90D+07 Max=3.78D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.78D+07 Max=2.71D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.05D+07 Max=2.03D+09 LinEq1: Iter= 48 NonCon= 17 RMS=1.45D+07 Max=1.21D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.22D+07 Max=1.33D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.45D+06 Max=5.54D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.91D+06 Max=4.09D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.93D+06 Max=3.15D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.84D+06 Max=3.87D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.21D+06 Max=1.16D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.28D+06 Max=7.63D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.52D+05 Max=5.25D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.86D+05 Max=2.06D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.19D+05 Max=1.54D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.38D+05 Max=8.90D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.22D+05 Max=7.33D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.58D+04 Max=3.01D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.58D+04 Max=2.22D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.67D+04 Max=1.74D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.43D+04 Max=1.26D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.49D+04 Max=1.90D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.33D+03 Max=6.76D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.09D+03 Max=5.03D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.20D+03 Max=3.11D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.20D+03 Max=2.48D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.24D+03 Max=1.13D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.43D+02 Max=5.77D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.65D+02 Max=5.31D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.21D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.56D+01 Max=5.64D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.49D+01 Max=2.02D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.40D+00 Max=8.49D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.44D+00 Max=2.10D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.53D+00 Max=1.24D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.54D-01 Max=3.62D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.77D-01 Max=1.76D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.53D-01 Max=8.55D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.57D-02 Max=2.80D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.61D-02 Max=1.35D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.28D-03 Max=8.90D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.14D-03 Max=2.85D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.14D-04 Max=5.93D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.57D-04 Max=2.71D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.27D-05 Max=5.99D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.54D-05 Max=1.61D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.03D-05 Max=5.56D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.08D-06 Max=2.98D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.28D-06 Max=7.53D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.77D-07 Max=5.03D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.88D-07 Max=1.35D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.42D-08 Max=4.69D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.42D-08 Max=3.02D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.51D-08 Max=1.01D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.27D-09 Max=3.45D-07 LinEq1: Iter= 99 NonCon= 2 RMS=2.42D-09 Max=1.96D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707312D+03 2 -0.782530D-01 0.410401D+03 3 -0.545371D-01 0.717570D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.117213D+00 0.452902D+03 3 -0.731145D-01 0.686067D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979652D+03 2 -0.157202D+00 0.483354D+03 3 -0.103708D+00 0.655507D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152159D+04 2 -0.510797D+00 0.541494D+03 3 -0.360946D+00 0.549524D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268005D+05 2 0.109633D+02 0.860937D+03 3 0.666918D+01 0.933284D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.61 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.260041D+01 0.252300D+04 3 0.120127D+01 0.971090D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644936D+03 2 0.263190D+01 -0.138734D+04 3 -0.110199D+00 -0.182636D+01 -0.512977D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707312D+03-0.782530D-01-0.545371D-01 2-0.782530D-01 0.410401D+03 0.717570D-01 3-0.545371D-01 0.717570D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.117213D+00-0.731145D-01 2-0.117213D+00 0.452902D+03 0.686067D-01 3-0.731145D-01 0.686067D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979652D+03-0.157202D+00-0.103708D+00 2-0.157202D+00 0.483354D+03 0.655507D-01 3-0.103708D+00 0.655507D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152159D+04-0.510797D+00-0.360946D+00 2-0.510797D+00 0.541494D+03 0.549524D-01 3-0.360946D+00 0.549524D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268005D+05 0.109633D+02 0.666918D+01 2 0.109633D+02 0.860937D+03 0.933284D-01 3 0.666918D+01 0.933284D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.260041D+01 0.120127D+01 2 0.260041D+01 0.252300D+04 0.971090D+00 3 0.120127D+01 0.971090D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644936D+03 0.263190D+01-0.110199D+00 2 0.263190D+01-0.138734D+04-0.182636D+01 3-0.110199D+00-0.182636D+01-0.512977D+03 Leave Link 1002 at Sun Nov 9 02:53:16 2008, MaxMem= 1009254400 cpu: 223798.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37029 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67414 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67889 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76639 Alpha virt. eigenvalues -- 0.76657 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002795 0.089874 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075598 -0.005517 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051501 0.057888 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051900 0.012732 5 Ag 0.002795 0.075598 0.051501 0.051900 18.628240 0.061008 6 Ag 0.089874 -0.005517 0.057888 0.012732 0.061008 18.632515 7 Ag 0.090155 -0.005419 0.012759 0.057708 0.060765 0.047971 8 Ag 0.089838 -0.005437 0.012757 0.057966 0.013087 0.017425 9 Ag 0.089876 -0.005645 0.057850 0.012714 0.013069 0.056945 10 Ag 0.002828 0.075975 0.051308 0.051603 0.018042 0.013089 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004410 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001940 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090155 0.089838 0.089876 0.002828 0.055469 -0.002352 2 Ag -0.005419 -0.005437 -0.005645 0.075975 0.000022 0.000002 3 Ag 0.012759 0.012757 0.057850 0.051308 0.000365 -0.000060 4 Ag 0.057708 0.057966 0.012714 0.051603 0.000376 -0.000124 5 Ag 0.060765 0.013087 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047971 0.017425 0.056945 0.013089 -0.004410 -0.002533 7 Ag 18.632019 0.056657 0.017360 0.013107 -0.004469 0.002291 8 Ag 0.056657 18.632288 0.048192 0.060834 -0.004323 0.002211 9 Ag 0.017360 0.048192 18.632803 0.060842 -0.004524 -0.002546 10 Ag 0.013107 0.060834 0.060842 18.627704 -0.000587 0.000047 11 N -0.004469 -0.004323 -0.004524 -0.000587 6.325454 0.462009 12 C 0.002291 0.002211 -0.002546 0.000047 0.462009 5.281208 13 C -0.002558 -0.002538 0.002286 0.000048 0.462042 -0.197097 14 C 0.000664 0.000681 -0.000636 -0.000021 -0.043333 0.452396 15 H -0.003244 -0.003283 0.001951 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043328 -0.028788 17 H 0.001951 0.001924 -0.003222 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000630 0.001940 0.000671 -0.003257 0.000009 7 Ag -0.002558 0.000664 -0.003244 -0.000635 0.001951 0.000011 8 Ag -0.002538 0.000681 -0.003283 -0.000621 0.001924 0.000009 9 Ag 0.002286 -0.000636 0.001951 0.000657 -0.003222 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197097 0.452396 0.328396 -0.028788 0.006386 -0.076327 13 C 5.281287 -0.028779 0.006385 0.452429 0.328401 -0.076346 14 C -0.028779 5.089208 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482289 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089148 -0.050679 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050679 0.482340 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005403 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324390 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324390 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022202 7 Ag 0.023064 8 Ag 0.022488 9 Ag 0.022169 10 Ag 0.025104 11 N -0.118685 12 C -0.212091 13 C -0.212239 14 C -0.178828 15 H 0.245399 16 C -0.178799 17 H 0.245357 18 C -0.166428 19 H 0.238580 20 H 0.238573 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022202 7 Ag 0.023064 8 Ag 0.022488 9 Ag 0.022169 10 Ag 0.025104 11 N -0.118685 12 C 0.033308 13 C 0.033118 14 C 0.059753 15 H 0.000000 16 C 0.059774 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0005 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8996 YY= -226.3549 ZZ= -236.6858 XY= 0.0516 XZ= 0.0343 YZ= 0.0251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3748 ZZ= -21.7057 XY= 0.0516 XZ= 0.0343 YZ= 0.0251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9179 YYY= 0.0405 ZZZ= 0.0555 XYY= 64.5358 XXY= 0.0003 XXZ= 0.0113 XZZ= 135.7821 YZZ= 0.0324 YYZ= 0.0130 XYZ= -0.1965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1967 YYYY= -2406.1744 ZZZZ= -2207.0628 XXXY= 0.9703 XXXZ= 0.7503 YYYX= -0.1761 YYYZ= -0.0322 ZZZX= -0.3124 ZZZY= -0.2194 XXYY= -2540.3519 XXZZ= -3001.1789 YYZZ= -782.6896 XXYZ= 1.3327 YYXZ= -0.0487 ZZXY= -0.1617 N-N= 3.261274487307D+03 E-N=-1.023204251664D+04 KE= 7.865514650589D+02 Exact polarizability: 707.312 -0.078 410.401 -0.055 0.072 377.532 Approx polarizability:1513.025 -0.1231091.856 -0.061 0.1871004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Nov 9 02:53:21 2008, MaxMem= 1009254400 cpu: 50.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 15 IXYZ=3 IStep= 1. Leave Link 106 at Sun Nov 9 02:53:22 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745147812 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Nov 9 02:53:22 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sun Nov 9 02:53:30 2008, MaxMem= 1009254400 cpu: 343.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Nov 9 02:53:30 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Nov 9 02:53:31 2008, MaxMem= 1009254400 cpu: 21.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564665657 DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564665657 IErMin= 1 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.09D-04 OVMax= 8.68D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 E= -1706.29564671478 Delta-E= -0.000000058210 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564671478 IErMin= 2 ErrMin= 2.20D-06 ErrMax= 2.20D-06 EMaxC= 1.00D-01 BMatC= 3.93D-10 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-01 0.105D+01 Coeff: -0.534D-01 0.105D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=2.03D-05 DE=-5.82D-08 OVMax= 2.58D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.63D-07 CP: 1.00D+00 1.03D+00 E= -1706.29564671492 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564671492 IErMin= 2 ErrMin= 2.20D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 4.56D-10 BMatP= 3.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-01 0.584D+00 0.456D+00 Coeff: -0.396D-01 0.584D+00 0.456D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.53D-07 MaxDP=5.94D-06 DE=-1.41D-10 OVMax= 2.51D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 1.04D+00 5.47D-01 E= -1706.29564671557 Delta-E= -0.000000000653 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564671557 IErMin= 4 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 3.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.168D+00 0.371D+00 0.477D+00 Coeff: -0.159D-01 0.168D+00 0.371D+00 0.477D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=2.75D-06 DE=-6.53D-10 OVMax= 9.34D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 5.35D-08 CP: 1.00D+00 1.04D+00 6.43D-01 5.81D-01 E= -1706.29564671595 Delta-E= -0.000000000379 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564671595 IErMin= 5 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 4.38D-12 BMatP= 1.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-02 0.308D-01 0.150D+00 0.210D+00 0.613D+00 Coeff: -0.431D-02 0.308D-01 0.150D+00 0.210D+00 0.613D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=7.80D-07 DE=-3.79D-10 OVMax= 2.19D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.04D+00 6.72D-01 5.71D-01 7.27D-01 E= -1706.29564671591 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 4.24D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564671595 IErMin= 6 ErrMin= 4.24D-08 ErrMax= 4.24D-08 EMaxC= 1.00D-01 BMatC= 7.74D-13 BMatP= 4.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-03-0.637D-02 0.301D-01 0.574D-01 0.319D+00 0.600D+00 Coeff: -0.204D-03-0.637D-02 0.301D-01 0.574D-01 0.319D+00 0.600D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.00D-09 MaxDP=2.41D-07 DE= 4.46D-11 OVMax= 1.94D-07 SCF Done: E(RB+HF-LYP) = -1706.29564672 A.U. after 6 cycles Convg = 0.7002D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514712757D+02 PE=-1.023204257410D+04 EE= 4.477920941329D+03 Leave Link 502 at Sun Nov 9 02:53:50 2008, MaxMem= 1009254400 cpu: 782.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031884D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882855D-01 Leave Link 801 at Sun Nov 9 02:53:51 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.87D+02 Max=2.90D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.27D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.50D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.21D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.65D+05 Max=3.01D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.90D+05 Max=1.03D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.87D+06 Max=4.73D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.14D+07 Max=1.08D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.46D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.85D+07 Max=1.08D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.26D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.27D+08 Max=3.97D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.08D+08 Max=8.37D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.22D+09 Max=1.31D+11 LinEq1: Iter= 20 NonCon= 21 RMS=3.90D+09 Max=5.55D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.83D+09 Max=7.42D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.10D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.59D+09 Max=6.41D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.11D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.10D+09 Max=2.55D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 20 RMS=2.01D+09 Max=1.22D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.09D+09 Max=2.88D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.10D+09 Max=2.06D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.36D+09 Max=1.53D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.49D+09 Max=9.49D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.14D+09 Max=7.59D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.13D+09 Max=9.07D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.44D+08 Max=7.46D+10 LinEq1: Iter= 36 NonCon= 18 RMS=8.77D+08 Max=8.96D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.67D+08 Max=5.61D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.97D+08 Max=1.84D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.13D+08 Max=2.13D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.29D+08 Max=2.44D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.95D+08 Max=2.12D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.55D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.81D+07 Max=6.29D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.04D+07 Max=6.87D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.02D+07 Max=3.93D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.70D+07 Max=2.68D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.01D+07 Max=1.96D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.42D+07 Max=1.31D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.09D+07 Max=1.15D+09 LinEq1: Iter= 50 NonCon= 15 RMS=6.73D+06 Max=4.64D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.75D+06 Max=4.09D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.08D+06 Max=3.10D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.90D+06 Max=3.80D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.23D+06 Max=1.19D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.81D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.53D+05 Max=4.08D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.86D+05 Max=2.17D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.17D+05 Max=1.38D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.40D+05 Max=8.84D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.23D+05 Max=7.56D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.79D+04 Max=2.94D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.90D+04 Max=2.28D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.28D+04 Max=2.39D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.88D+04 Max=1.83D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.76D+04 Max=2.20D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.03D+04 Max=6.32D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.11D+03 Max=3.63D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.06D+03 Max=3.03D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.04D+03 Max=2.54D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.18D+03 Max=1.09D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.38D+02 Max=5.50D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.70D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.50D+02 Max=2.22D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.94D+01 Max=5.79D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.70D+01 Max=2.08D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.75D+00 Max=7.16D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.43D+00 Max=2.13D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.61D+00 Max=1.11D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.87D-01 Max=3.80D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.77D-01 Max=1.70D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.53D-01 Max=8.16D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.52D-02 Max=2.79D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.62D-02 Max=1.35D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.41D-03 Max=9.06D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.14D-03 Max=2.84D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.17D-04 Max=5.94D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.78D-04 Max=3.13D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.27D-05 Max=5.56D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.59D-05 Max=1.57D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.03D-05 Max=6.21D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.00D-06 Max=2.92D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.39D-06 Max=7.75D-05 LinEq1: Iter= 93 NonCon= 6 RMS=7.41D-07 Max=4.34D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.95D-07 Max=1.28D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.04D-07 Max=4.69D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.98D-08 Max=3.10D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.64D-08 Max=9.96D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.31D-09 Max=5.55D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.37D-09 Max=2.32D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.05D-09 Max=5.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707312D+03 2 -0.782546D-01 0.410401D+03 3 -0.491845D-01 0.677760D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853852D+03 2 -0.117226D+00 0.452902D+03 3 -0.625805D-01 0.641368D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.157220D+00 0.483354D+03 3 -0.894823D-01 0.603937D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510699D+00 0.541494D+03 3 -0.325265D+00 0.486601D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268006D+05 2 0.109629D+02 0.860937D+03 3 0.600302D+01 0.660099D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.65 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.259925D+01 0.252300D+04 3 0.114818D+01 0.395654D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644937D+03 2 0.263034D+01 -0.138734D+04 3 0.118195D+00 -0.997144D+00 -0.512975D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707312D+03-0.782546D-01-0.491845D-01 2-0.782546D-01 0.410401D+03 0.677760D-01 3-0.491845D-01 0.677760D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853852D+03-0.117226D+00-0.625805D-01 2-0.117226D+00 0.452902D+03 0.641368D-01 3-0.625805D-01 0.641368D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.157220D+00-0.894823D-01 2-0.157220D+00 0.483354D+03 0.603937D-01 3-0.894823D-01 0.603937D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510699D+00-0.325265D+00 2-0.510699D+00 0.541494D+03 0.486601D-01 3-0.325265D+00 0.486601D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268006D+05 0.109629D+02 0.600302D+01 2 0.109629D+02 0.860937D+03 0.660099D-01 3 0.600302D+01 0.660099D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.259925D+01 0.114818D+01 2 0.259925D+01 0.252300D+04 0.395654D+00 3 0.114818D+01 0.395654D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644937D+03 0.263034D+01 0.118195D+00 2 0.263034D+01-0.138734D+04-0.997144D+00 3 0.118195D+00-0.997144D+00-0.512975D+03 Leave Link 1002 at Sun Nov 9 04:14:39 2008, MaxMem= 1009254400 cpu: 228637.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67470 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76655 0.76730 0.79799 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06545 1.08507 1.08748 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83370 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002793 0.089890 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075608 -0.005521 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051500 0.057887 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051901 0.012731 5 Ag 0.002793 0.075608 0.051500 0.051901 18.628242 0.061006 6 Ag 0.089890 -0.005521 0.057887 0.012731 0.061006 18.632532 7 Ag 0.090136 -0.005414 0.012758 0.057708 0.060761 0.047970 8 Ag 0.089858 -0.005442 0.012758 0.057965 0.013085 0.017429 9 Ag 0.089861 -0.005641 0.057851 0.012716 0.013068 0.056945 10 Ag 0.002829 0.075965 0.051309 0.051601 0.018042 0.013091 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004414 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000050 0.001941 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090136 0.089858 0.089861 0.002829 0.055469 -0.002352 2 Ag -0.005414 -0.005442 -0.005641 0.075965 0.000022 0.000002 3 Ag 0.012758 0.012758 0.057851 0.051309 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012716 0.051601 0.000376 -0.000124 5 Ag 0.060761 0.013085 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047970 0.017429 0.056945 0.013091 -0.004414 -0.002534 7 Ag 18.631995 0.056657 0.017356 0.013109 -0.004469 0.002285 8 Ag 0.056657 18.632311 0.048193 0.060839 -0.004323 0.002217 9 Ag 0.017356 0.048193 18.632786 0.060844 -0.004521 -0.002544 10 Ag 0.013109 0.060839 0.060844 18.627702 -0.000588 0.000047 11 N -0.004469 -0.004323 -0.004521 -0.000588 6.325454 0.462009 12 C 0.002285 0.002217 -0.002544 0.000047 0.462009 5.281208 13 C -0.002555 -0.002541 0.002285 0.000048 0.462042 -0.197098 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003247 -0.003280 0.001950 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000658 -0.000022 -0.043328 -0.028788 17 H 0.001950 0.001925 -0.003221 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000050 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001941 0.000670 -0.003257 0.000010 7 Ag -0.002555 0.000664 -0.003247 -0.000635 0.001950 0.000011 8 Ag -0.002541 0.000681 -0.003280 -0.000621 0.001925 0.000009 9 Ag 0.002285 -0.000635 0.001950 0.000658 -0.003221 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197098 0.452396 0.328396 -0.028788 0.006386 -0.076327 13 C 5.281287 -0.028779 0.006385 0.452429 0.328401 -0.076346 14 C -0.028779 5.089208 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089148 -0.050679 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050679 0.482340 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005403 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022176 7 Ag 0.023116 8 Ag 0.022436 9 Ag 0.022195 10 Ag 0.025104 11 N -0.118685 12 C -0.212092 13 C -0.212239 14 C -0.178828 15 H 0.245401 16 C -0.178799 17 H 0.245357 18 C -0.166428 19 H 0.238580 20 H 0.238573 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022176 7 Ag 0.023116 8 Ag 0.022436 9 Ag 0.022195 10 Ag 0.025104 11 N -0.118685 12 C 0.033308 13 C 0.033118 14 C 0.059752 15 H 0.000000 16 C 0.059775 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0015 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8996 YY= -226.3549 ZZ= -236.6859 XY= 0.0516 XZ= 0.0407 YZ= 0.0215 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3747 ZZ= -21.7057 XY= 0.0516 XZ= 0.0407 YZ= 0.0215 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9179 YYY= 0.0406 ZZZ= 0.0611 XYY= 64.5357 XXY= 0.0004 XXZ= -0.0215 XZZ= 135.7822 YZZ= 0.0324 YYZ= 0.0061 XYZ= -0.1769 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1973 YYYY= -2406.1742 ZZZZ= -2207.0627 XXXY= 0.9700 XXXZ= 0.8947 YYYX= -0.1765 YYYZ= -0.0426 ZZZX= -0.3355 ZZZY= -0.2100 XXYY= -2540.3513 XXZZ= -3001.1793 YYZZ= -782.6897 XXYZ= 1.2314 YYXZ= -0.0096 ZZXY= -0.1615 N-N= 3.261274514781D+03 E-N=-1.023204257541D+04 KE= 7.865514712757D+02 Exact polarizability: 707.312 -0.078 410.401 -0.049 0.068 377.532 Approx polarizability:1513.025 -0.1231091.856 -0.048 0.1761004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Nov 9 04:14:42 2008, MaxMem= 1009254400 cpu: 36.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 15 IXYZ=3 IStep= 2. Leave Link 106 at Sun Nov 9 04:14:43 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2926995693 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Nov 9 04:14:43 2008, MaxMem= 1009254400 cpu: 8.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sun Nov 9 04:14:52 2008, MaxMem= 1009254400 cpu: 339.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Nov 9 04:14:52 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Nov 9 04:14:53 2008, MaxMem= 1009254400 cpu: 13.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564504436 DIIS: error= 4.12D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564504436 IErMin= 1 ErrMin= 4.12D-05 ErrMax= 4.12D-05 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.73D-06 MaxDP=2.29D-04 OVMax= 3.47D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.73D-06 CP: 1.00D+00 E= -1706.29564549226 Delta-E= -0.000000447896 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564549226 IErMin= 2 ErrMin= 2.69D-05 ErrMax= 2.69D-05 EMaxC= 1.00D-01 BMatC= 8.18D-08 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D+00 0.708D+00 Coeff: 0.292D+00 0.708D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=2.04D-04 DE=-4.48D-07 OVMax= 1.90D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 9.10D-01 E= -1706.29564550947 Delta-E= -0.000000017215 Rises=F Damp=F DIIS: error= 3.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564550947 IErMin= 2 ErrMin= 2.69D-05 ErrMax= 3.16D-05 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 8.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01 0.469D+00 0.551D+00 Coeff: -0.201D-01 0.469D+00 0.551D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.08D-04 DE=-1.72D-08 OVMax= 1.38D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.68D-07 CP: 1.00D+00 9.85D-01 4.83D-01 E= -1706.29564558337 Delta-E= -0.000000073903 Rises=F Damp=F DIIS: error= 4.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564558337 IErMin= 4 ErrMin= 4.70D-06 ErrMax= 4.70D-06 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 6.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.256D+00 0.332D+00 0.429D+00 Coeff: -0.165D-01 0.256D+00 0.332D+00 0.429D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=1.51D-05 DE=-7.39D-08 OVMax= 2.43D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.20D-07 CP: 1.00D+00 9.84D-01 5.34D-01 5.53D-01 E= -1706.29564558457 Delta-E= -0.000000001198 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564558457 IErMin= 5 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 2.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-02 0.480D-01 0.867D-01 0.262D+00 0.608D+00 Coeff: -0.540D-02 0.480D-01 0.867D-01 0.262D+00 0.608D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=4.73D-06 DE=-1.20D-09 OVMax= 1.39D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 9.84D-01 5.42D-01 6.95D-01 5.38D-01 E= -1706.29564558512 Delta-E= -0.000000000544 Rises=F Damp=F DIIS: error= 7.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564558512 IErMin= 6 ErrMin= 7.17D-07 ErrMax= 7.17D-07 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 2.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02-0.526D-02 0.128D-01 0.127D+00 0.441D+00 0.426D+00 Coeff: -0.130D-02-0.526D-02 0.128D-01 0.127D+00 0.441D+00 0.426D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.65D-08 MaxDP=2.41D-06 DE=-5.44D-10 OVMax= 6.43D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.84D-08 CP: 1.00D+00 9.85D-01 5.44D-01 6.64D-01 7.56D-01 CP: 5.04D-01 E= -1706.29564558378 Delta-E= 0.000000001333 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29564558512 IErMin= 7 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 3.68D-12 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.860D-04-0.967D-02-0.510D-02 0.335D-01 0.149D+00 0.216D+00 Coeff-Com: 0.616D+00 Coeff: 0.860D-04-0.967D-02-0.510D-02 0.335D-01 0.149D+00 0.216D+00 Coeff: 0.616D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=7.52D-07 DE= 1.33D-09 OVMax= 1.72D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 9.85D-01 5.44D-01 6.84D-01 7.25D-01 CP: 5.92D-01 7.13D-01 E= -1706.29564558625 Delta-E= -0.000000002470 Rises=F Damp=F DIIS: error= 5.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29564558625 IErMin= 8 ErrMin= 5.47D-08 ErrMax= 5.47D-08 EMaxC= 1.00D-01 BMatC= 9.46D-13 BMatP= 3.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-03-0.498D-02-0.484D-02 0.504D-03 0.236D-01 0.612D-01 Coeff-Com: 0.386D+00 0.538D+00 Coeff: 0.242D-03-0.498D-02-0.484D-02 0.504D-03 0.236D-01 0.612D-01 Coeff: 0.386D+00 0.538D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=4.91D-07 DE=-2.47D-09 OVMax= 7.75D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 5.53D-09 CP: 1.00D+00 9.85D-01 5.44D-01 6.84D-01 7.44D-01 CP: 5.65D-01 8.34D-01 4.72D-01 E= -1706.29564558408 Delta-E= 0.000000002176 Rises=F Damp=F DIIS: error= 2.30D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1706.29564558625 IErMin= 9 ErrMin= 2.30D-08 ErrMax= 2.30D-08 EMaxC= 1.00D-01 BMatC= 1.83D-13 BMatP= 9.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-03-0.209D-02-0.260D-02-0.473D-02-0.458D-02 0.116D-01 Coeff-Com: 0.175D+00 0.359D+00 0.468D+00 Coeff: 0.152D-03-0.209D-02-0.260D-02-0.473D-02-0.458D-02 0.116D-01 Coeff: 0.175D+00 0.359D+00 0.468D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.48D-09 MaxDP=2.04D-07 DE= 2.18D-09 OVMax= 3.44D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 2.11D-09 CP: 1.00D+00 9.85D-01 5.44D-01 6.84D-01 7.45D-01 CP: 5.74D-01 8.10D-01 6.80D-01 4.96D-01 E= -1706.29564558559 Delta-E= -0.000000001512 Rises=F Damp=F DIIS: error= 9.64D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1706.29564558625 IErMin=10 ErrMin= 9.64D-09 ErrMax= 9.64D-09 EMaxC= 1.00D-01 BMatC= 2.63D-14 BMatP= 1.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.660D-04-0.682D-03-0.104D-02-0.332D-02-0.645D-02-0.137D-02 Coeff-Com: 0.527D-01 0.159D+00 0.313D+00 0.488D+00 Coeff: 0.660D-04-0.682D-03-0.104D-02-0.332D-02-0.645D-02-0.137D-02 Coeff: 0.527D-01 0.159D+00 0.313D+00 0.488D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.60D-09 MaxDP=5.70D-08 DE=-1.51D-09 OVMax= 1.29D-07 SCF Done: E(RB+HF-LYP) = -1706.29564559 A.U. after 10 cycles Convg = 0.1605D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865520146261D+02 PE=-1.023207963974D+04 EE= 4.477939279961D+03 Leave Link 502 at Sun Nov 9 04:15:23 2008, MaxMem= 1009254400 cpu: 1303.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12032460D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882622D-01 Leave Link 801 at Sun Nov 9 04:15:25 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.13D+02 Max=1.45D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.80D+02 Max=2.87D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.21D+03 Max=9.59D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.20D+04 Max=3.20D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.71D+04 Max=4.24D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.17D+05 Max=1.30D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.85D+05 Max=2.35D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.18D+05 Max=1.14D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.21D+05 Max=2.47D+07 LinEq1: Iter= 10 NonCon= 21 RMS=7.06D+05 Max=7.78D+07 LinEq1: Iter= 11 NonCon= 21 RMS=3.22D+06 Max=3.51D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.00D+07 Max=9.24D+08 LinEq1: Iter= 13 NonCon= 21 RMS=2.14D+07 Max=2.15D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.53D+07 Max=3.29D+09 LinEq1: Iter= 15 NonCon= 21 RMS=1.04D+08 Max=1.72D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.47D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.73D+08 Max=5.03D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.04D+08 Max=6.42D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.05D+09 Max=6.61D+10 LinEq1: Iter= 20 NonCon= 21 RMS=1.89D+09 Max=2.61D+11 LinEq1: Iter= 21 NonCon= 21 RMS=5.62D+09 Max=6.95D+11 LinEq1: Iter= 22 NonCon= 21 RMS=4.68D+09 Max=3.43D+11 LinEq1: Iter= 23 NonCon= 21 RMS=5.99D+09 Max=5.67D+11 LinEq1: Iter= 24 NonCon= 21 RMS=9.73D+09 Max=1.16D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.21D+09 Max=8.26D+11 LinEq1: Iter= 26 NonCon= 21 RMS=2.98D+09 Max=2.69D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.35D+09 Max=1.62D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.33D+09 Max=1.66D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.23D+09 Max=3.10D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.20D+09 Max=2.24D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.36D+09 Max=1.62D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.37D+09 Max=8.39D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.06D+09 Max=7.19D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.04D+09 Max=8.40D+10 LinEq1: Iter= 35 NonCon= 18 RMS=6.77D+08 Max=6.52D+10 LinEq1: Iter= 36 NonCon= 18 RMS=8.59D+08 Max=8.63D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.12D+08 Max=5.29D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.70D+08 Max=1.81D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.00D+08 Max=2.00D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.14D+08 Max=2.33D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.76D+08 Max=1.95D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.47D+08 Max=1.15D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.03D+07 Max=5.76D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.46D+07 Max=6.22D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.61D+07 Max=3.61D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.60D+07 Max=2.65D+09 LinEq1: Iter= 47 NonCon= 18 RMS=1.86D+07 Max=1.78D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.31D+07 Max=1.09D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.06D+07 Max=1.18D+09 LinEq1: Iter= 50 NonCon= 15 RMS=6.39D+06 Max=4.40D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.30D+06 Max=3.69D+08 LinEq1: Iter= 52 NonCon= 15 RMS=3.91D+06 Max=2.08D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.64D+06 Max=3.59D+08 LinEq1: Iter= 54 NonCon= 13 RMS=1.36D+06 Max=7.85D+07 LinEq1: Iter= 55 NonCon= 12 RMS=9.64D+05 Max=5.23D+07 LinEq1: Iter= 56 NonCon= 12 RMS=6.78D+05 Max=5.75D+07 LinEq1: Iter= 57 NonCon= 12 RMS=3.89D+05 Max=1.98D+07 LinEq1: Iter= 58 NonCon= 12 RMS=2.70D+05 Max=1.33D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.07D+05 Max=7.48D+06 LinEq1: Iter= 60 NonCon= 10 RMS=8.29D+04 Max=4.27D+06 LinEq1: Iter= 61 NonCon= 9 RMS=5.28D+04 Max=2.39D+06 LinEq1: Iter= 62 NonCon= 9 RMS=3.99D+04 Max=1.82D+06 LinEq1: Iter= 63 NonCon= 9 RMS=1.98D+04 Max=1.60D+06 LinEq1: Iter= 64 NonCon= 9 RMS=1.52D+04 Max=1.31D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.29D+04 Max=1.44D+06 LinEq1: Iter= 66 NonCon= 9 RMS=7.43D+03 Max=4.47D+05 LinEq1: Iter= 67 NonCon= 9 RMS=5.42D+03 Max=2.18D+05 LinEq1: Iter= 68 NonCon= 9 RMS=3.43D+03 Max=1.35D+05 LinEq1: Iter= 69 NonCon= 9 RMS=1.77D+03 Max=9.90D+04 LinEq1: Iter= 70 NonCon= 9 RMS=1.29D+03 Max=6.71D+04 LinEq1: Iter= 71 NonCon= 9 RMS=7.90D+02 Max=3.59D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.12D+02 Max=4.58D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.22D+02 Max=2.02D+04 LinEq1: Iter= 74 NonCon= 9 RMS=7.79D+01 Max=4.69D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.28D+01 Max=1.66D+03 LinEq1: Iter= 76 NonCon= 9 RMS=8.82D+00 Max=7.40D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.19D+00 Max=1.74D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.45D+00 Max=9.95D+01 LinEq1: Iter= 79 NonCon= 9 RMS=6.65D-01 Max=3.19D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.41D-01 Max=1.47D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.37D-01 Max=7.20D+00 LinEq1: Iter= 82 NonCon= 9 RMS=3.99D-02 Max=2.44D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.34D-02 Max=9.56D-01 LinEq1: Iter= 84 NonCon= 9 RMS=7.30D-03 Max=5.68D-01 LinEq1: Iter= 85 NonCon= 6 RMS=2.37D-03 Max=2.43D-01 LinEq1: Iter= 86 NonCon= 6 RMS=7.45D-04 Max=5.81D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.43D-04 Max=2.85D-02 LinEq1: Iter= 88 NonCon= 6 RMS=8.40D-05 Max=4.93D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.30D-05 Max=1.45D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.02D-05 Max=5.43D-04 LinEq1: Iter= 91 NonCon= 6 RMS=3.97D-06 Max=2.90D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.30D-06 Max=7.50D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.75D-07 Max=4.26D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.80D-07 Max=1.21D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.54D-08 Max=4.66D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.56D-08 Max=2.99D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.55D-08 Max=9.82D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.13D-09 Max=4.18D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.26D-09 Max=2.15D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.03D-09 Max=5.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707331D+03 2 -0.761167D-01 0.410400D+03 3 -0.518639D-01 0.697610D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853883D+03 2 -0.114603D+00 0.452900D+03 3 -0.678807D-01 0.663647D-01 0.419281D+03 Isotropic polarizability for W= 0.058042 575.35 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979698D+03 2 -0.154044D+00 0.483353D+03 3 -0.965909D-01 0.629655D-01 0.449305D+03 Isotropic polarizability for W= 0.072323 637.45 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152180D+04 2 -0.503358D+00 0.541494D+03 3 -0.343185D+00 0.517966D-01 0.506884D+03 Isotropic polarizability for W= 0.088645 856.73 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267437D+05 2 0.110629D+02 0.860938D+03 3 0.632151D+01 0.795335D-01 0.818739D+03 Isotropic polarizability for W= 0.123144 -8354.67 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196150D+03 2 0.266130D+01 0.252320D+04 3 0.117450D+01 0.680149D+00 0.191507D+04 Isotropic polarizability for W= 0.140195 1414.04 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644853D+03 2 0.263195D+01 -0.138724D+04 3 0.202526D-02 -0.141365D+01 -0.511809D+03 Isotropic polarizability for W= 0.154452 -847.97 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707331D+03-0.761167D-01-0.518639D-01 2-0.761167D-01 0.410400D+03 0.697610D-01 3-0.518639D-01 0.697610D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853883D+03-0.114603D+00-0.678807D-01 2-0.114603D+00 0.452900D+03 0.663647D-01 3-0.678807D-01 0.663647D-01 0.419281D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979698D+03-0.154044D+00-0.965909D-01 2-0.154044D+00 0.483353D+03 0.629655D-01 3-0.965909D-01 0.629655D-01 0.449305D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152180D+04-0.503358D+00-0.343185D+00 2-0.503358D+00 0.541494D+03 0.517966D-01 3-0.343185D+00 0.517966D-01 0.506884D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267437D+05 0.110629D+02 0.632151D+01 2 0.110629D+02 0.860938D+03 0.795335D-01 3 0.632151D+01 0.795335D-01 0.818739D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196150D+03 0.266130D+01 0.117450D+01 2 0.266130D+01 0.252320D+04 0.680149D+00 3 0.117450D+01 0.680149D+00 0.191507D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644853D+03 0.263195D+01 0.202526D-02 2 0.263195D+01-0.138724D+04-0.141365D+01 3 0.202526D-02-0.141365D+01-0.511809D+03 Leave Link 1002 at Sun Nov 9 05:36:58 2008, MaxMem= 1009254400 cpu: 235174.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37981 -10.26558 -10.26549 -10.24995 -10.24090 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58409 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24224 -2.24223 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24027 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23895 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98561 -0.84013 -0.80090 -0.66781 Alpha occ. eigenvalues -- -0.66361 -0.56441 -0.51700 -0.50566 -0.46915 Alpha occ. eigenvalues -- -0.44390 -0.43234 -0.40183 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36447 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35110 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33769 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32823 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32375 -0.32132 -0.31727 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30051 -0.29909 -0.29903 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29361 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08915 -0.08869 -0.07546 -0.07513 -0.06711 Alpha virt. eigenvalues -- -0.05155 -0.04811 -0.02844 -0.00891 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09593 0.09778 0.09938 0.10017 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12158 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13682 0.15777 0.16215 0.16766 Alpha virt. eigenvalues -- 0.19881 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21759 0.23985 0.24628 0.25630 Alpha virt. eigenvalues -- 0.25766 0.26110 0.27196 0.27485 0.28514 Alpha virt. eigenvalues -- 0.28701 0.30054 0.30097 0.30797 0.31646 Alpha virt. eigenvalues -- 0.32062 0.32970 0.34497 0.34794 0.35400 Alpha virt. eigenvalues -- 0.36585 0.37027 0.37683 0.38978 0.40925 Alpha virt. eigenvalues -- 0.42071 0.43032 0.44357 0.45500 0.47395 Alpha virt. eigenvalues -- 0.53072 0.54770 0.55183 0.56762 0.56989 Alpha virt. eigenvalues -- 0.57156 0.57401 0.57997 0.58717 0.58773 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63457 0.66778 Alpha virt. eigenvalues -- 0.67063 0.67370 0.67415 0.67471 0.67747 Alpha virt. eigenvalues -- 0.67890 0.68741 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74236 0.74253 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76731 0.79800 0.82920 0.86140 Alpha virt. eigenvalues -- 0.88184 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94879 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03039 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06523 1.08507 1.08742 1.08950 Alpha virt. eigenvalues -- 1.09592 1.12225 1.12374 1.12991 1.13198 Alpha virt. eigenvalues -- 1.13331 1.14209 1.19714 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38359 1.45165 1.51884 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67167 1.82797 1.83370 2.60545 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42039 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658747 -0.008759 -0.001489 -0.001588 0.002797 0.089880 2 Ag -0.008759 18.957052 0.086091 0.085707 0.075601 -0.005515 3 Ag -0.001489 0.086091 18.628687 0.016833 0.051501 0.057885 4 Ag -0.001588 0.085707 0.016833 18.629524 0.051899 0.012731 5 Ag 0.002797 0.075601 0.051501 0.051899 18.628242 0.061004 6 Ag 0.089880 -0.005515 0.057885 0.012731 0.061004 18.632518 7 Ag 0.090151 -0.005417 0.012757 0.057708 0.060764 0.047975 8 Ag 0.089854 -0.005440 0.012756 0.057965 0.013086 0.017430 9 Ag 0.089866 -0.005640 0.057848 0.012715 0.013068 0.056941 10 Ag 0.002832 0.075969 0.051309 0.051601 0.018042 0.013089 11 N 0.055475 0.000022 0.000365 0.000376 -0.000586 -0.004412 12 C -0.002351 0.000002 -0.000060 -0.000124 0.000049 -0.002530 13 C -0.002337 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012401 -0.000001 -0.000022 -0.000298 0.000051 0.001939 16 C -0.002405 0.000000 0.000062 0.000000 -0.000022 0.000669 17 H 0.012329 -0.000001 -0.000295 -0.000022 0.000048 -0.003254 18 C -0.003751 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002387 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002385 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090151 0.089854 0.089866 0.002832 0.055475 -0.002351 2 Ag -0.005417 -0.005440 -0.005640 0.075969 0.000022 0.000002 3 Ag 0.012757 0.012756 0.057848 0.051309 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051601 0.000376 -0.000124 5 Ag 0.060764 0.013086 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047975 0.017430 0.056941 0.013089 -0.004412 -0.002530 7 Ag 18.632009 0.056661 0.017361 0.013107 -0.004470 0.002282 8 Ag 0.056661 18.632300 0.048197 0.060838 -0.004324 0.002209 9 Ag 0.017361 0.048197 18.632788 0.060841 -0.004522 -0.002541 10 Ag 0.013107 0.060838 0.060841 18.627704 -0.000587 0.000047 11 N -0.004470 -0.004324 -0.004522 -0.000587 6.325539 0.462170 12 C 0.002282 0.002209 -0.002541 0.000047 0.462170 5.281277 13 C -0.002556 -0.002538 0.002285 0.000048 0.461869 -0.197175 14 C 0.000664 0.000681 -0.000636 -0.000021 -0.043320 0.452268 15 H -0.003243 -0.003279 0.001950 0.000047 -0.026619 0.328377 16 C -0.000633 -0.000620 0.000656 -0.000022 -0.043271 -0.028685 17 H 0.001949 0.001923 -0.003218 0.000052 -0.026628 0.006383 18 C 0.000010 0.000008 0.000011 0.000000 -0.035147 -0.076373 19 H -0.000293 -0.000291 0.000152 0.000001 0.003478 -0.018055 20 H 0.000152 0.000150 -0.000292 0.000001 0.003483 0.000803 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004168 13 14 15 16 17 18 1 Ag -0.002337 -0.002412 0.012401 -0.002405 0.012329 -0.003751 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000630 0.001939 0.000669 -0.003254 0.000010 7 Ag -0.002556 0.000664 -0.003243 -0.000633 0.001949 0.000010 8 Ag -0.002538 0.000681 -0.003279 -0.000620 0.001923 0.000008 9 Ag 0.002285 -0.000636 0.001950 0.000656 -0.003218 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.461869 -0.043320 -0.026619 -0.043271 -0.026628 -0.035147 12 C -0.197175 0.452268 0.328377 -0.028685 0.006383 -0.076373 13 C 5.281053 -0.028731 0.006387 0.452722 0.328453 -0.076264 14 C -0.028731 5.089240 -0.050690 -0.057513 -0.000958 0.527829 15 H 0.006387 -0.050690 0.482296 -0.000960 -0.000069 0.004413 16 C 0.452722 -0.057513 -0.000960 5.088565 -0.050675 0.527611 17 H 0.328453 -0.000958 -0.000069 -0.050675 0.482269 0.004411 18 C -0.076264 0.527829 0.004413 0.527611 0.004411 5.005920 19 H 0.000805 0.312897 0.001974 0.004634 0.000004 -0.018172 20 H -0.018080 0.004643 0.000004 0.312903 0.001965 -0.018202 21 H 0.004164 -0.024620 -0.000068 -0.024557 -0.000068 0.324371 19 20 21 1 Ag 0.002387 0.002385 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000292 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003478 0.003483 -0.000182 12 C -0.018055 0.000803 0.004168 13 C 0.000805 -0.018080 0.004164 14 C 0.312897 0.004643 -0.024620 15 H 0.001974 0.000004 -0.000068 16 C 0.004634 0.312903 -0.024557 17 H 0.000004 0.001965 -0.000068 18 C -0.018172 -0.018202 0.324371 19 H 0.473473 -0.000076 -0.001647 20 H -0.000076 0.473786 -0.001651 21 H -0.001647 -0.001651 0.476845 Mulliken atomic charges: 1 1 Ag -0.084381 2 Ag -0.249673 3 Ag 0.025906 4 Ag 0.024983 5 Ag 0.024428 6 Ag 0.022191 7 Ag 0.023076 8 Ag 0.022448 9 Ag 0.022184 10 Ag 0.025103 11 N -0.118708 12 C -0.212144 13 C -0.212202 14 C -0.178731 15 H 0.245411 16 C -0.178460 17 H 0.245403 18 C -0.166683 19 H 0.238588 20 H 0.238326 21 H 0.242934 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084381 2 Ag -0.249673 3 Ag 0.025906 4 Ag 0.024983 5 Ag 0.024428 6 Ag 0.022191 7 Ag 0.023076 8 Ag 0.022448 9 Ag 0.022184 10 Ag 0.025103 11 N -0.118708 12 C 0.033266 13 C 0.033201 14 C 0.059857 15 H 0.000000 16 C 0.059866 17 H 0.000000 18 C 0.076251 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.5988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6238 Y= -0.0006 Z= -0.0010 Tot= 9.6238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8864 YY= -226.3579 ZZ= -236.6853 XY= 0.0430 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0901 YY= -11.3813 ZZ= -21.7088 XY= 0.0430 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -282.0931 YYY= 0.0498 ZZZ= 0.0583 XYY= 64.5516 XXY= 0.0605 XXZ= -0.0050 XZZ= 135.7722 YZZ= 0.0318 YYZ= 0.0096 XYZ= -0.1866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10465.0914 YYYY= -2406.2054 ZZZZ= -2207.0633 XXXY= 0.5679 XXXZ= 0.8216 YYYX= -0.2304 YYYZ= -0.0374 ZZZX= -0.3238 ZZZY= -0.2147 XXYY= -2540.4438 XXZZ= -3001.0792 YYZZ= -782.6898 XXYZ= 1.2814 YYXZ= -0.0293 ZZXY= -0.1536 N-N= 3.261292699569D+03 E-N=-1.023207963791D+04 KE= 7.865520146261D+02 Exact polarizability: 707.331 -0.076 410.400 -0.052 0.070 377.532 Approx polarizability:1513.047 -0.1181091.833 -0.054 0.1821004.307 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Nov 9 05:37:03 2008, MaxMem= 1009254400 cpu: 57.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 16 IXYZ=1 IStep= 1. Leave Link 106 at Sun Nov 9 05:37:03 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2563217230 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Nov 9 05:37:03 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sun Nov 9 05:37:12 2008, MaxMem= 1009254400 cpu: 332.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Nov 9 05:37:12 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Nov 9 05:37:13 2008, MaxMem= 1009254400 cpu: 15.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564495974 DIIS: error= 4.12D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564495974 IErMin= 1 ErrMin= 4.12D-05 ErrMax= 4.12D-05 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.72D-06 MaxDP=2.29D-04 OVMax= 3.37D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.72D-06 CP: 1.00D+00 E= -1706.29564540542 Delta-E= -0.000000445682 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564540542 IErMin= 2 ErrMin= 2.70D-05 ErrMax= 2.70D-05 EMaxC= 1.00D-01 BMatC= 8.17D-08 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D+00 0.708D+00 Coeff: 0.292D+00 0.708D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=2.04D-04 DE=-4.46D-07 OVMax= 1.86D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 9.10D-01 E= -1706.29564542252 Delta-E= -0.000000017099 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564542252 IErMin= 2 ErrMin= 2.70D-05 ErrMax= 3.17D-05 EMaxC= 1.00D-01 BMatC= 6.22D-08 BMatP= 8.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-01 0.469D+00 0.551D+00 Coeff: -0.202D-01 0.469D+00 0.551D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.08D-04 DE=-1.71D-08 OVMax= 1.35D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.67D-07 CP: 1.00D+00 9.85D-01 4.82D-01 E= -1706.29564549540 Delta-E= -0.000000072880 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564549540 IErMin= 4 ErrMin= 4.69D-06 ErrMax= 4.69D-06 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 6.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.256D+00 0.332D+00 0.429D+00 Coeff: -0.166D-01 0.256D+00 0.332D+00 0.429D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=1.52D-05 DE=-7.29D-08 OVMax= 2.44D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.21D-07 CP: 1.00D+00 9.84D-01 5.33D-01 5.53D-01 E= -1706.29564549968 Delta-E= -0.000000004274 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564549968 IErMin= 5 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-02 0.484D-01 0.869D-01 0.263D+00 0.607D+00 Coeff: -0.542D-02 0.484D-01 0.869D-01 0.263D+00 0.607D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=4.76D-06 DE=-4.27D-09 OVMax= 1.38D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 9.85D-01 5.42D-01 6.95D-01 5.35D-01 E= -1706.29564549970 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 7.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564549970 IErMin= 6 ErrMin= 7.10D-07 ErrMax= 7.10D-07 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 2.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02-0.530D-02 0.128D-01 0.127D+00 0.441D+00 0.426D+00 Coeff: -0.130D-02-0.530D-02 0.128D-01 0.127D+00 0.441D+00 0.426D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.68D-08 MaxDP=2.42D-06 DE=-2.46D-11 OVMax= 6.43D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.84D-08 CP: 1.00D+00 9.85D-01 5.43D-01 6.64D-01 7.55D-01 CP: 5.04D-01 E= -1706.29564550137 Delta-E= -0.000000001673 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564550137 IErMin= 7 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 3.65D-12 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.891D-04-0.968D-02-0.511D-02 0.335D-01 0.149D+00 0.215D+00 Coeff-Com: 0.617D+00 Coeff: 0.891D-04-0.968D-02-0.511D-02 0.335D-01 0.149D+00 0.215D+00 Coeff: 0.617D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=7.66D-07 DE=-1.67D-09 OVMax= 1.73D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 9.85D-01 5.43D-01 6.84D-01 7.24D-01 CP: 5.92D-01 7.12D-01 E= -1706.29564549890 Delta-E= 0.000000002474 Rises=F Damp=F DIIS: error= 5.55D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564550137 IErMin= 8 ErrMin= 5.55D-08 ErrMax= 5.55D-08 EMaxC= 1.00D-01 BMatC= 9.51D-13 BMatP= 3.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-03-0.500D-02-0.485D-02 0.524D-03 0.237D-01 0.613D-01 Coeff-Com: 0.388D+00 0.536D+00 Coeff: 0.243D-03-0.500D-02-0.485D-02 0.524D-03 0.237D-01 0.613D-01 Coeff: 0.388D+00 0.536D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=4.96D-07 DE= 2.47D-09 OVMax= 7.79D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 5.54D-09 CP: 1.00D+00 9.85D-01 5.43D-01 6.84D-01 7.43D-01 CP: 5.65D-01 8.34D-01 4.69D-01 E= -1706.29564550110 Delta-E= -0.000000002195 Rises=F Damp=F DIIS: error= 2.30D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.29564550137 IErMin= 9 ErrMin= 2.30D-08 ErrMax= 2.30D-08 EMaxC= 1.00D-01 BMatC= 1.84D-13 BMatP= 9.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-03-0.210D-02-0.261D-02-0.472D-02-0.454D-02 0.116D-01 Coeff-Com: 0.176D+00 0.359D+00 0.467D+00 Coeff: 0.153D-03-0.210D-02-0.261D-02-0.472D-02-0.454D-02 0.116D-01 Coeff: 0.176D+00 0.359D+00 0.467D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.49D-09 MaxDP=2.03D-07 DE=-2.19D-09 OVMax= 3.47D-07 SCF Done: E(RB+HF-LYP) = -1706.29564550 A.U. after 9 cycles Convg = 0.4491D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865509309639D+02 PE=-1.023200549895D+04 EE= 4.477902600759D+03 Leave Link 502 at Sun Nov 9 05:37:40 2008, MaxMem= 1009254400 cpu: 1118.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031305D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44883110D-01 Leave Link 801 at Sun Nov 9 05:37:41 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.98D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.93D+02 Max=2.94D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.34D+03 Max=9.66D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.62D+04 Max=3.79D+06 LinEq1: Iter= 5 NonCon= 21 RMS=5.16D+04 Max=6.10D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.29D+05 Max=1.40D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.97D+05 Max=2.53D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.35D+05 Max=1.32D+07 LinEq1: Iter= 9 NonCon= 21 RMS=3.39D+05 Max=4.75D+07 LinEq1: Iter= 10 NonCon= 21 RMS=1.12D+06 Max=1.14D+08 LinEq1: Iter= 11 NonCon= 21 RMS=4.29D+06 Max=6.02D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.23D+07 Max=1.18D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.57D+07 Max=2.69D+09 LinEq1: Iter= 14 NonCon= 21 RMS=4.36D+07 Max=4.03D+09 LinEq1: Iter= 15 NonCon= 21 RMS=1.32D+08 Max=2.04D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.92D+08 Max=3.50D+10 LinEq1: Iter= 17 NonCon= 21 RMS=5.92D+08 Max=4.72D+10 LinEq1: Iter= 18 NonCon= 21 RMS=9.59D+08 Max=1.05D+11 LinEq1: Iter= 19 NonCon= 21 RMS=1.81D+09 Max=2.65D+11 LinEq1: Iter= 20 NonCon= 21 RMS=5.75D+09 Max=6.60D+11 LinEq1: Iter= 21 NonCon= 21 RMS=8.86D+09 Max=8.57D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.58D+09 Max=4.13D+11 LinEq1: Iter= 23 NonCon= 21 RMS=7.30D+09 Max=7.30D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.22D+10 Max=1.39D+12 LinEq1: Iter= 25 NonCon= 21 RMS=8.64D+09 Max=1.01D+12 LinEq1: Iter= 26 NonCon= 21 RMS=3.32D+09 Max=2.42D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.19D+09 Max=1.48D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.24D+09 Max=1.45D+11 LinEq1: Iter= 29 NonCon= 20 RMS=2.16D+09 Max=2.38D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.07D+09 Max=1.75D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.40D+09 Max=1.87D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.65D+09 Max=9.63D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.25D+09 Max=8.21D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.25D+09 Max=9.84D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.92D+08 Max=8.36D+10 LinEq1: Iter= 36 NonCon= 18 RMS=1.04D+09 Max=1.03D+11 LinEq1: Iter= 37 NonCon= 18 RMS=8.61D+08 Max=6.40D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.22D+08 Max=1.83D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.41D+08 Max=2.35D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.71D+08 Max=3.08D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.30D+08 Max=2.18D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.62D+08 Max=1.38D+10 LinEq1: Iter= 43 NonCon= 18 RMS=1.05D+08 Max=6.51D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.38D+07 Max=7.16D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.38D+07 Max=4.12D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.88D+07 Max=2.72D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.23D+07 Max=2.25D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.51D+07 Max=1.30D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.35D+07 Max=1.33D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.95D+06 Max=5.03D+08 LinEq1: Iter= 51 NonCon= 15 RMS=7.79D+06 Max=5.19D+08 LinEq1: Iter= 52 NonCon= 15 RMS=6.09D+06 Max=3.17D+08 LinEq1: Iter= 53 NonCon= 14 RMS=3.23D+06 Max=3.01D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.47D+06 Max=1.30D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.48D+06 Max=8.79D+07 LinEq1: Iter= 56 NonCon= 12 RMS=1.02D+06 Max=4.82D+07 LinEq1: Iter= 57 NonCon= 12 RMS=5.63D+05 Max=2.40D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.64D+05 Max=1.59D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.62D+05 Max=1.03D+07 LinEq1: Iter= 60 NonCon= 9 RMS=1.42D+05 Max=8.85D+06 LinEq1: Iter= 61 NonCon= 9 RMS=7.64D+04 Max=3.45D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.60D+04 Max=2.50D+06 LinEq1: Iter= 63 NonCon= 9 RMS=4.02D+04 Max=2.25D+06 LinEq1: Iter= 64 NonCon= 9 RMS=3.20D+04 Max=1.44D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.63D+04 Max=1.96D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.04D+04 Max=8.15D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.78D+03 Max=5.52D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.68D+03 Max=3.46D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.45D+03 Max=2.88D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.42D+03 Max=1.23D+05 LinEq1: Iter= 71 NonCon= 9 RMS=1.03D+03 Max=6.13D+04 LinEq1: Iter= 72 NonCon= 9 RMS=5.14D+02 Max=5.82D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.73D+02 Max=2.40D+04 LinEq1: Iter= 74 NonCon= 9 RMS=9.50D+01 Max=5.61D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.79D+01 Max=1.99D+03 LinEq1: Iter= 76 NonCon= 9 RMS=1.00D+01 Max=6.25D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.75D+00 Max=1.98D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.71D+00 Max=1.22D+02 LinEq1: Iter= 79 NonCon= 9 RMS=8.23D-01 Max=4.50D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.84D-01 Max=1.72D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.70D-01 Max=9.40D+00 LinEq1: Iter= 82 NonCon= 9 RMS=5.14D-02 Max=3.46D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.84D-02 Max=1.63D+00 LinEq1: Iter= 84 NonCon= 9 RMS=1.07D-02 Max=1.03D+00 LinEq1: Iter= 85 NonCon= 6 RMS=3.57D-03 Max=3.04D-01 LinEq1: Iter= 86 NonCon= 6 RMS=9.14D-04 Max=6.20D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.95D-04 Max=3.50D-02 LinEq1: Iter= 88 NonCon= 6 RMS=1.04D-04 Max=6.29D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.85D-05 Max=1.77D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.02D-05 Max=6.58D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.13D-06 Max=3.01D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.37D-06 Max=8.12D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.96D-07 Max=4.57D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.99D-07 Max=1.34D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.03D-07 Max=4.74D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.95D-08 Max=3.06D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.63D-08 Max=1.02D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.40D-09 Max=4.13D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.50D-09 Max=2.12D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.09D-09 Max=6.00D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707292D+03 2 -0.803805D-01 0.410403D+03 3 -0.518579D-01 0.697718D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853822D+03 2 -0.119827D+00 0.452903D+03 3 -0.678140D-01 0.663788D-01 0.419279D+03 Isotropic polarizability for W= 0.058042 575.33 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979605D+03 2 -0.160357D+00 0.483355D+03 3 -0.965994D-01 0.629789D-01 0.449303D+03 Isotropic polarizability for W= 0.072323 637.42 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152137D+04 2 -0.518063D+00 0.541495D+03 3 -0.343026D+00 0.518158D-01 0.506881D+03 Isotropic polarizability for W= 0.088645 856.58 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268580D+05 2 0.108517D+02 0.860937D+03 3 0.635083D+01 0.798096D-01 0.818705D+03 Isotropic polarizability for W= 0.123144 -8392.78 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196242D+03 2 0.253840D+01 0.252279D+04 3 0.117497D+01 0.686672D+00 0.191282D+04 Isotropic polarizability for W= 0.140195 1413.12 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645020D+03 2 0.263044D+01 -0.138743D+04 3 0.596231D-02 -0.140985D+01 -0.514134D+03 Isotropic polarizability for W= 0.154452 -848.86 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707292D+03-0.803805D-01-0.518579D-01 2-0.803805D-01 0.410403D+03 0.697718D-01 3-0.518579D-01 0.697718D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853822D+03-0.119827D+00-0.678140D-01 2-0.119827D+00 0.452903D+03 0.663788D-01 3-0.678140D-01 0.663788D-01 0.419279D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979605D+03-0.160357D+00-0.965994D-01 2-0.160357D+00 0.483355D+03 0.629789D-01 3-0.965994D-01 0.629789D-01 0.449303D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152137D+04-0.518063D+00-0.343026D+00 2-0.518063D+00 0.541495D+03 0.518158D-01 3-0.343026D+00 0.518158D-01 0.506881D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268580D+05 0.108517D+02 0.635083D+01 2 0.108517D+02 0.860937D+03 0.798096D-01 3 0.635083D+01 0.798096D-01 0.818705D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196242D+03 0.253840D+01 0.117497D+01 2 0.253840D+01 0.252279D+04 0.686672D+00 3 0.117497D+01 0.686672D+00 0.191282D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645020D+03 0.263044D+01 0.596231D-02 2 0.263044D+01-0.138743D+04-0.140985D+01 3 0.596231D-02-0.140985D+01-0.514134D+03 Leave Link 1002 at Sun Nov 9 07:02:27 2008, MaxMem= 1009254400 cpu: 247605.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37984 -10.26565 -10.26555 -10.24986 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57531 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23942 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23862 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21256 -0.98555 -0.84022 -0.80073 -0.66793 Alpha occ. eigenvalues -- -0.66345 -0.56437 -0.51694 -0.50585 -0.46906 Alpha occ. eigenvalues -- -0.44377 -0.43228 -0.40211 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36192 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33767 -0.33417 -0.33269 -0.33268 Alpha occ. eigenvalues -- -0.33243 -0.32917 -0.32825 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32383 -0.32132 -0.31728 -0.31675 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30211 -0.30116 Alpha occ. eigenvalues -- -0.30038 -0.29908 -0.29901 -0.29642 -0.29471 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06698 Alpha virt. eigenvalues -- -0.05175 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00687 0.01462 0.01524 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09586 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12168 0.12187 0.12299 Alpha virt. eigenvalues -- 0.13650 0.13681 0.15779 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19890 0.21075 0.21249 0.21328 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21769 0.23983 0.24621 0.25630 Alpha virt. eigenvalues -- 0.25761 0.26112 0.27194 0.27484 0.28510 Alpha virt. eigenvalues -- 0.28701 0.30052 0.30098 0.30794 0.31646 Alpha virt. eigenvalues -- 0.32060 0.32976 0.34498 0.34794 0.35359 Alpha virt. eigenvalues -- 0.36588 0.37030 0.37687 0.38981 0.40920 Alpha virt. eigenvalues -- 0.42091 0.43031 0.44311 0.45499 0.47368 Alpha virt. eigenvalues -- 0.53073 0.54772 0.55214 0.56758 0.56988 Alpha virt. eigenvalues -- 0.57155 0.57399 0.57992 0.58717 0.58767 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62722 0.63446 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67367 0.67414 0.67470 0.67742 Alpha virt. eigenvalues -- 0.67889 0.68704 0.71430 0.72307 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74234 0.74252 0.74976 0.76639 Alpha virt. eigenvalues -- 0.76656 0.76729 0.79799 0.82917 0.86139 Alpha virt. eigenvalues -- 0.88182 0.89606 0.89609 0.90361 0.92014 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03046 1.04123 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06567 1.08507 1.08753 1.08943 Alpha virt. eigenvalues -- 1.09592 1.12241 1.12383 1.12990 1.13202 Alpha virt. eigenvalues -- 1.13331 1.14225 1.19706 1.20958 1.21193 Alpha virt. eigenvalues -- 1.38317 1.45138 1.51881 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67163 1.82796 1.83369 2.60537 2.81341 Alpha virt. eigenvalues -- 2.83625 3.42041 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658852 -0.008755 -0.001494 -0.001601 0.002791 0.089884 2 Ag -0.008755 18.957046 0.086088 0.085713 0.075604 -0.005523 3 Ag -0.001494 0.086088 18.628677 0.016832 0.051499 0.057891 4 Ag -0.001601 0.085713 0.016832 18.629523 0.051902 0.012732 5 Ag 0.002791 0.075604 0.051499 0.051902 18.628240 0.061009 6 Ag 0.089884 -0.005523 0.057891 0.012732 0.061009 18.632529 7 Ag 0.090140 -0.005415 0.012759 0.057708 0.060762 0.047966 8 Ag 0.089842 -0.005438 0.012758 0.057966 0.013086 0.017424 9 Ag 0.089870 -0.005647 0.057854 0.012715 0.013069 0.056948 10 Ag 0.002825 0.075972 0.051308 0.051603 0.018042 0.013091 11 N 0.055463 0.000022 0.000365 0.000376 -0.000586 -0.004412 12 C -0.002353 0.000002 -0.000060 -0.000124 0.000049 -0.002538 13 C -0.002343 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012405 -0.000001 -0.000021 -0.000298 0.000051 0.001942 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000672 17 H 0.012338 -0.000001 -0.000295 -0.000022 0.000048 -0.003261 18 C -0.003741 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002385 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002376 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000368 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090140 0.089842 0.089870 0.002825 0.055463 -0.002353 2 Ag -0.005415 -0.005438 -0.005647 0.075972 0.000022 0.000002 3 Ag 0.012759 0.012758 0.057854 0.051308 0.000365 -0.000060 4 Ag 0.057708 0.057966 0.012715 0.051603 0.000376 -0.000124 5 Ag 0.060762 0.013086 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047966 0.017424 0.056948 0.013091 -0.004412 -0.002538 7 Ag 18.632006 0.056652 0.017355 0.013108 -0.004468 0.002293 8 Ag 0.056652 18.632298 0.048188 0.060836 -0.004322 0.002219 9 Ag 0.017355 0.048188 18.632800 0.060845 -0.004523 -0.002549 10 Ag 0.013108 0.060836 0.060845 18.627702 -0.000587 0.000047 11 N -0.004468 -0.004322 -0.004523 -0.000587 6.325369 0.461848 12 C 0.002293 0.002219 -0.002549 0.000047 0.461848 5.281140 13 C -0.002558 -0.002541 0.002286 0.000048 0.462215 -0.197021 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043346 0.452524 15 H -0.003248 -0.003284 0.001952 0.000047 -0.026622 0.328415 16 C -0.000636 -0.000623 0.000659 -0.000022 -0.043384 -0.028890 17 H 0.001952 0.001926 -0.003225 0.000052 -0.026599 0.006389 18 C 0.000012 0.000010 0.000010 0.000000 -0.034912 -0.076282 19 H -0.000293 -0.000291 0.000152 0.000001 0.003476 -0.018062 20 H 0.000152 0.000149 -0.000291 0.000001 0.003471 0.000812 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004181 13 14 15 16 17 18 1 Ag -0.002343 -0.002412 0.012405 -0.002406 0.012338 -0.003741 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001942 0.000672 -0.003261 0.000009 7 Ag -0.002558 0.000664 -0.003248 -0.000636 0.001952 0.000012 8 Ag -0.002541 0.000681 -0.003284 -0.000623 0.001926 0.000010 9 Ag 0.002286 -0.000635 0.001952 0.000659 -0.003225 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462215 -0.043346 -0.026622 -0.043384 -0.026599 -0.034912 12 C -0.197021 0.452524 0.328415 -0.028890 0.006389 -0.076282 13 C 5.281521 -0.028828 0.006382 0.452135 0.328348 -0.076429 14 C -0.028828 5.089175 -0.050683 -0.057197 -0.000959 0.527673 15 H 0.006382 -0.050683 0.482279 -0.000956 -0.000069 0.004416 16 C 0.452135 -0.057197 -0.000956 5.089732 -0.050682 0.527894 17 H 0.328348 -0.000959 -0.000069 -0.050682 0.482411 0.004422 18 C -0.076429 0.527673 0.004416 0.527894 0.004422 5.004887 19 H 0.000809 0.312887 0.001970 0.004614 0.000004 -0.018122 20 H -0.018034 0.004605 0.000004 0.312859 0.001980 -0.018080 21 H 0.004189 -0.024614 -0.000068 -0.024669 -0.000068 0.324410 19 20 21 1 Ag 0.002385 0.002376 0.000368 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000149 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003476 0.003471 -0.000182 12 C -0.018062 0.000812 0.004181 13 C 0.000809 -0.018034 0.004189 14 C 0.312887 0.004605 -0.024614 15 H 0.001970 0.000004 -0.000068 16 C 0.004614 0.312859 -0.024669 17 H 0.000004 0.001980 -0.000068 18 C -0.018122 -0.018080 0.324410 19 H 0.473482 -0.000076 -0.001648 20 H -0.000076 0.473193 -0.001644 21 H -0.001648 -0.001644 0.476959 Mulliken atomic charges: 1 1 Ag -0.084434 2 Ag -0.249669 3 Ag 0.025914 4 Ag 0.024984 5 Ag 0.024430 6 Ag 0.022187 7 Ag 0.023104 8 Ag 0.022476 9 Ag 0.022180 10 Ag 0.025104 11 N -0.118662 12 C -0.212040 13 C -0.212277 14 C -0.178924 15 H 0.245390 16 C -0.179138 17 H 0.245311 18 C -0.166174 19 H 0.238572 20 H 0.238821 21 H 0.242844 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084434 2 Ag -0.249669 3 Ag 0.025914 4 Ag 0.024984 5 Ag 0.024430 6 Ag 0.022187 7 Ag 0.023104 8 Ag 0.022476 9 Ag 0.022180 10 Ag 0.025104 11 N -0.118662 12 C 0.033350 13 C 0.033035 14 C 0.059648 15 H 0.000000 16 C 0.059683 17 H 0.000000 18 C 0.076670 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12543.2525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6214 Y= -0.0029 Z= -0.0010 Tot= 9.6214 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9130 YY= -226.3519 ZZ= -236.6864 XY= 0.0603 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0708 YY= -11.3681 ZZ= -21.7026 XY= 0.0603 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.7424 YYY= 0.0314 ZZZ= 0.0583 XYY= 64.5199 XXY= -0.0597 XXZ= -0.0053 XZZ= 135.7921 YZZ= 0.0331 YYZ= 0.0095 XYZ= -0.1868 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10469.3081 YYYY= -2406.1432 ZZZZ= -2207.0622 XXXY= 1.3720 XXXZ= 0.8234 YYYX= -0.1223 YYYZ= -0.0373 ZZZX= -0.3240 ZZZY= -0.2147 XXYY= -2540.2596 XXZZ= -3001.2789 YYZZ= -782.6895 XXYZ= 1.2826 YYXZ= -0.0289 ZZXY= -0.1696 N-N= 3.261256321723D+03 E-N=-1.023200549164D+04 KE= 7.865509309639D+02 Exact polarizability: 707.292 -0.080 410.403 -0.052 0.070 377.532 Approx polarizability:1513.003 -0.1271091.880 -0.054 0.1821004.301 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Nov 9 07:02:30 2008, MaxMem= 1009254400 cpu: 40.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 16 IXYZ=1 IStep= 2. Leave Link 106 at Sun Nov 9 07:02:31 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2903020754 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Nov 9 07:02:31 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sun Nov 9 07:02:39 2008, MaxMem= 1009254400 cpu: 263.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Nov 9 07:02:40 2008, MaxMem= 1009254400 cpu: 5.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Nov 9 07:02:40 2008, MaxMem= 1009254400 cpu: 16.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564503821 DIIS: error= 3.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564503821 IErMin= 1 ErrMin= 3.17D-05 ErrMax= 3.17D-05 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.11D-06 MaxDP=2.76D-04 OVMax= 1.88D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.11D-06 CP: 1.00D+00 E= -1706.29564545347 Delta-E= -0.000000415260 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564545347 IErMin= 2 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 4.48D-08 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D+00 0.806D+00 Coeff: 0.194D+00 0.806D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.84D-04 DE=-4.15D-07 OVMax= 1.91D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 9.62D-01 E= -1706.29564543055 Delta-E= 0.000000022911 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564545347 IErMin= 2 ErrMin= 2.06D-05 ErrMax= 3.10D-05 EMaxC= 1.00D-01 BMatC= 6.23D-08 BMatP= 4.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.728D-02 0.545D+00 0.462D+00 Coeff: -0.728D-02 0.545D+00 0.462D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.02D-04 DE= 2.29D-08 OVMax= 1.26D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.62D-07 CP: 1.00D+00 9.96D-01 3.55D-01 E= -1706.29564549560 Delta-E= -0.000000065044 Rises=F Damp=F DIIS: error= 8.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564549560 IErMin= 4 ErrMin= 8.61D-06 ErrMax= 8.61D-06 EMaxC= 1.00D-01 BMatC= 5.07D-09 BMatP= 4.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.325D+00 0.317D+00 0.372D+00 Coeff: -0.133D-01 0.325D+00 0.317D+00 0.372D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.73D-07 MaxDP=1.96D-05 DE=-6.50D-08 OVMax= 3.95D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 9.98D-01 4.57D-01 3.14D-01 E= -1706.29564550585 Delta-E= -0.000000010255 Rises=F Damp=F DIIS: error= 9.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564550585 IErMin= 5 ErrMin= 9.03D-07 ErrMax= 9.03D-07 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 5.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-02 0.854D-01 0.102D+00 0.189D+00 0.629D+00 Coeff: -0.563D-02 0.854D-01 0.102D+00 0.189D+00 0.629D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=9.61D-06 DE=-1.03D-08 OVMax= 1.49D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 9.98D-01 4.43D-01 5.24D-01 4.81D-01 E= -1706.29564550592 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 6.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564550592 IErMin= 6 ErrMin= 6.96D-07 ErrMax= 6.96D-07 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-02 0.113D-01 0.273D-01 0.818D-01 0.476D+00 0.405D+00 Coeff: -0.206D-02 0.113D-01 0.273D-01 0.818D-01 0.476D+00 0.405D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=4.91D-06 DE=-6.55D-11 OVMax= 7.52D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 1.00D+00 9.98D-01 4.57D-01 4.35D-01 7.42D-01 CP: 4.74D-01 E= -1706.29564550716 Delta-E= -0.000000001244 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564550716 IErMin= 7 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 3.05D-12 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-03-0.400D-02 0.298D-02 0.233D-01 0.182D+00 0.204D+00 Coeff-Com: 0.593D+00 Coeff: -0.386D-03-0.400D-02 0.298D-02 0.233D-01 0.182D+00 0.204D+00 Coeff: 0.593D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=5.81D-07 DE=-1.24D-09 OVMax= 1.11D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.08D-09 CP: 1.00D+00 9.98D-01 4.55D-01 4.50D-01 7.27D-01 CP: 5.25D-01 7.82D-01 E= -1706.29564550587 Delta-E= 0.000000001291 Rises=F Damp=F DIIS: error= 6.76D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564550716 IErMin= 8 ErrMin= 6.76D-08 ErrMax= 6.76D-08 EMaxC= 1.00D-01 BMatC= 2.87D-13 BMatP= 3.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03-0.328D-02-0.210D-02-0.813D-03 0.181D-01 0.324D-01 Coeff-Com: 0.260D+00 0.695D+00 Coeff: 0.115D-03-0.328D-02-0.210D-02-0.813D-03 0.181D-01 0.324D-01 Coeff: 0.260D+00 0.695D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=1.92D-07 DE= 1.29D-09 OVMax= 4.09D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 3.23D-09 CP: 1.00D+00 9.98D-01 4.56D-01 4.49D-01 7.36D-01 CP: 5.20D-01 8.49D-01 8.78D-01 E= -1706.29564550712 Delta-E= -0.000000001248 Rises=F Damp=F DIIS: error= 3.10D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.29564550716 IErMin= 9 ErrMin= 3.10D-08 ErrMax= 3.10D-08 EMaxC= 1.00D-01 BMatC= 6.25D-14 BMatP= 2.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.981D-04-0.141D-02-0.148D-02-0.320D-02-0.106D-01-0.417D-02 Coeff-Com: 0.829D-01 0.398D+00 0.539D+00 Coeff: 0.981D-04-0.141D-02-0.148D-02-0.320D-02-0.106D-01-0.417D-02 Coeff: 0.829D-01 0.398D+00 0.539D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.69D-09 MaxDP=6.71D-08 DE=-1.25D-09 OVMax= 1.46D-07 SCF Done: E(RB+HF-LYP) = -1706.29564551 A.U. after 9 cycles Convg = 0.1695D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865524246551D+02 PE=-1.023207473491D+04 EE= 4.477936362671D+03 Leave Link 502 at Sun Nov 9 07:03:09 2008, MaxMem= 1009254400 cpu: 1110.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12032574D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44881924D-01 Leave Link 801 at Sun Nov 9 07:03:10 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=1.00D+03 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.13D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.89D+02 Max=2.89D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.23D+03 Max=9.60D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.49D+04 Max=3.62D+06 LinEq1: Iter= 5 NonCon= 21 RMS=5.02D+04 Max=5.07D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.26D+05 Max=1.37D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.93D+05 Max=2.47D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.24D+05 Max=1.25D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.57D+05 Max=2.89D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.69D+05 Max=1.01D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.76D+06 Max=4.60D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.11D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.32D+07 Max=2.39D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.63D+09 LinEq1: Iter= 15 NonCon= 21 RMS=8.24D+07 Max=1.26D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.70D+08 Max=3.10D+10 LinEq1: Iter= 17 NonCon= 21 RMS=5.53D+08 Max=4.31D+10 LinEq1: Iter= 18 NonCon= 21 RMS=9.12D+08 Max=8.35D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.75D+09 Max=2.55D+11 LinEq1: Iter= 20 NonCon= 21 RMS=5.22D+09 Max=5.76D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.95D+09 Max=7.72D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.06D+09 Max=3.74D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.53D+09 Max=6.35D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.08D+10 Max=1.26D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.81D+09 Max=9.05D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.22D+09 Max=2.67D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.77D+09 Max=2.17D+11 LinEq1: Iter= 28 NonCon= 20 RMS=2.46D+09 Max=1.71D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.24D+09 Max=2.81D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.20D+09 Max=2.52D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.44D+09 Max=1.70D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.46D+09 Max=1.02D+11 LinEq1: Iter= 33 NonCon= 18 RMS=1.14D+09 Max=7.61D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.11D+09 Max=8.72D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.10D+08 Max=7.49D+10 LinEq1: Iter= 36 NonCon= 18 RMS=8.95D+08 Max=8.59D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.63D+08 Max=5.46D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.85D+08 Max=1.70D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.17D+08 Max=2.11D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.39D+08 Max=2.67D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.91D+08 Max=2.05D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.49D+08 Max=1.16D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.67D+07 Max=6.04D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.86D+07 Max=6.53D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.94D+07 Max=3.96D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.66D+07 Max=2.54D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.07D+07 Max=2.08D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.39D+07 Max=1.22D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.25D+07 Max=1.18D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.27D+06 Max=4.84D+08 LinEq1: Iter= 51 NonCon= 15 RMS=7.33D+06 Max=4.69D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.52D+06 Max=2.89D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.94D+06 Max=3.38D+08 LinEq1: Iter= 54 NonCon= 13 RMS=2.26D+06 Max=1.18D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.33D+06 Max=7.99D+07 LinEq1: Iter= 56 NonCon= 12 RMS=9.18D+05 Max=5.47D+07 LinEq1: Iter= 57 NonCon= 12 RMS=5.13D+05 Max=2.18D+07 LinEq1: Iter= 58 NonCon= 12 RMS=3.31D+05 Max=1.50D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.45D+05 Max=9.23D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.26D+05 Max=7.78D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.77D+04 Max=3.13D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.72D+04 Max=2.21D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.32D+04 Max=2.37D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.85D+04 Max=1.47D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.69D+04 Max=2.14D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.98D+03 Max=6.76D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.17D+03 Max=4.15D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.21D+03 Max=3.13D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.14D+03 Max=2.60D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.19D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.30D+02 Max=5.60D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.65D+02 Max=5.27D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.16D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.53D+01 Max=5.08D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.51D+01 Max=1.82D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.04D+00 Max=6.44D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.53D+00 Max=1.70D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.49D+00 Max=1.11D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.73D-01 Max=5.77D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.94D-01 Max=2.20D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.83D-01 Max=1.46D+01 LinEq1: Iter= 82 NonCon= 9 RMS=6.64D-02 Max=5.86D+00 LinEq1: Iter= 83 NonCon= 9 RMS=2.26D-02 Max=1.34D+00 LinEq1: Iter= 84 NonCon= 9 RMS=1.19D-02 Max=1.02D+00 LinEq1: Iter= 85 NonCon= 6 RMS=3.62D-03 Max=1.61D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.55D-04 Max=5.86D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.65D-04 Max=3.12D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.35D-05 Max=5.68D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.55D-05 Max=1.59D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.05D-05 Max=5.92D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.11D-06 Max=3.00D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.35D-06 Max=7.75D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.89D-07 Max=4.33D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.89D-07 Max=1.27D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.01D-07 Max=4.74D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.88D-08 Max=3.05D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.60D-08 Max=1.01D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.34D-09 Max=4.23D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.42D-09 Max=2.13D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.07D-09 Max=5.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707309D+03 2 -0.777455D-01 0.410402D+03 3 -0.518402D-01 0.697857D-01 0.377533D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853852D+03 2 -0.114686D+00 0.452902D+03 3 -0.677947D-01 0.663915D-01 0.419281D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979656D+03 2 -0.151805D+00 0.483355D+03 3 -0.965617D-01 0.629936D-01 0.449305D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152167D+04 2 -0.488146D+00 0.541496D+03 3 -0.343057D+00 0.518181D-01 0.506884D+03 Isotropic polarizability for W= 0.088645 856.68 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268033D+05 2 0.992467D+01 0.860953D+03 3 0.633224D+01 0.799526D-01 0.818725D+03 Isotropic polarizability for W= 0.123144 -8374.54 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196155D+03 2 0.253508D+01 0.252382D+04 3 0.117513D+01 0.687071D+00 0.191359D+04 Isotropic polarizability for W= 0.140195 1413.75 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644863D+03 2 0.260580D+01 -0.138574D+04 3 0.294025D-02 -0.141050D+01 -0.512119D+03 Isotropic polarizability for W= 0.154452 -847.57 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707309D+03-0.777455D-01-0.518402D-01 2-0.777455D-01 0.410402D+03 0.697857D-01 3-0.518402D-01 0.697857D-01 0.377533D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853852D+03-0.114686D+00-0.677947D-01 2-0.114686D+00 0.452902D+03 0.663915D-01 3-0.677947D-01 0.663915D-01 0.419281D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979656D+03-0.151805D+00-0.965617D-01 2-0.151805D+00 0.483355D+03 0.629936D-01 3-0.965617D-01 0.629936D-01 0.449305D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152167D+04-0.488146D+00-0.343057D+00 2-0.488146D+00 0.541496D+03 0.518181D-01 3-0.343057D+00 0.518181D-01 0.506884D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268033D+05 0.992467D+01 0.633224D+01 2 0.992467D+01 0.860953D+03 0.799526D-01 3 0.633224D+01 0.799526D-01 0.818725D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196155D+03 0.253508D+01 0.117513D+01 2 0.253508D+01 0.252382D+04 0.687071D+00 3 0.117513D+01 0.687071D+00 0.191359D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644863D+03 0.260580D+01 0.294025D-02 2 0.260580D+01-0.138574D+04-0.141050D+01 3 0.294025D-02-0.141050D+01-0.512119D+03 Leave Link 1002 at Sun Nov 9 08:21:02 2008, MaxMem= 1009254400 cpu: 223314.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37982 -10.26558 -10.26554 -10.24984 -10.24090 Alpha occ. eigenvalues -- -10.24088 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57531 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98561 -0.84029 -0.80080 -0.66786 Alpha occ. eigenvalues -- -0.66354 -0.56442 -0.51701 -0.50564 -0.46905 Alpha occ. eigenvalues -- -0.44391 -0.43234 -0.40196 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33243 -0.32917 -0.32826 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32384 -0.32132 -0.31728 -0.31675 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27572 -0.21900 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06701 Alpha virt. eigenvalues -- -0.05164 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08171 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09596 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13642 0.13682 0.15778 0.16214 0.16766 Alpha virt. eigenvalues -- 0.19884 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21756 0.23987 0.24626 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26110 0.27196 0.27484 0.28507 Alpha virt. eigenvalues -- 0.28701 0.30052 0.30096 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32058 0.32972 0.34497 0.34794 0.35378 Alpha virt. eigenvalues -- 0.36602 0.37026 0.37685 0.38984 0.40922 Alpha virt. eigenvalues -- 0.42086 0.43036 0.44332 0.45500 0.47389 Alpha virt. eigenvalues -- 0.53074 0.54779 0.55219 0.56761 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57403 0.58003 0.58717 0.58775 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62751 0.63456 0.66777 Alpha virt. eigenvalues -- 0.67062 0.67369 0.67415 0.67470 0.67745 Alpha virt. eigenvalues -- 0.67889 0.68722 0.71429 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76639 Alpha virt. eigenvalues -- 0.76655 0.76729 0.79799 0.82917 0.86139 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92014 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94878 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03038 1.04123 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06546 1.08507 1.08763 1.08949 Alpha virt. eigenvalues -- 1.09592 1.12217 1.12383 1.12990 1.13192 Alpha virt. eigenvalues -- 1.13331 1.14205 1.19710 1.20959 1.21184 Alpha virt. eigenvalues -- 1.38330 1.45170 1.51883 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67158 1.82796 1.83369 2.60528 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42034 3.92849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658790 -0.008757 -0.001491 -0.001593 0.002796 0.089883 2 Ag -0.008757 18.957052 0.086089 0.085710 0.075602 -0.005518 3 Ag -0.001491 0.086089 18.628687 0.016833 0.051502 0.057886 4 Ag -0.001593 0.085710 0.016833 18.629521 0.051900 0.012732 5 Ag 0.002796 0.075602 0.051502 0.051900 18.628241 0.061008 6 Ag 0.089883 -0.005518 0.057886 0.012732 0.061008 18.632525 7 Ag 0.090143 -0.005417 0.012758 0.057707 0.060761 0.047972 8 Ag 0.089845 -0.005441 0.012757 0.057964 0.013085 0.017429 9 Ag 0.089869 -0.005642 0.057849 0.012715 0.013068 0.056945 10 Ag 0.002830 0.075970 0.051310 0.051602 0.018042 0.013090 11 N 0.055475 0.000022 0.000365 0.000375 -0.000586 -0.004410 12 C -0.002349 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002346 0.000002 -0.000124 -0.000060 0.000047 0.002232 14 C -0.002407 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012404 -0.000001 -0.000022 -0.000298 0.000051 0.001940 16 C -0.002400 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012329 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003747 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002384 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002387 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000366 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090143 0.089845 0.089869 0.002830 0.055475 -0.002349 2 Ag -0.005417 -0.005441 -0.005642 0.075970 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057849 0.051310 0.000365 -0.000060 4 Ag 0.057707 0.057964 0.012715 0.051602 0.000375 -0.000124 5 Ag 0.060761 0.013085 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047972 0.017429 0.056945 0.013090 -0.004410 -0.002534 7 Ag 18.632010 0.056658 0.017360 0.013107 -0.004472 0.002287 8 Ag 0.056658 18.632302 0.048194 0.060835 -0.004326 0.002214 9 Ag 0.017360 0.048194 18.632796 0.060844 -0.004520 -0.002546 10 Ag 0.013107 0.060835 0.060844 18.627702 -0.000587 0.000047 11 N -0.004472 -0.004326 -0.004520 -0.000587 6.325541 0.461950 12 C 0.002287 0.002214 -0.002546 0.000047 0.461950 5.281226 13 C -0.002558 -0.002541 0.002287 0.000048 0.462091 -0.197119 14 C 0.000664 0.000681 -0.000636 -0.000021 -0.043322 0.452486 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026628 0.328398 16 C -0.000633 -0.000620 0.000657 -0.000022 -0.043407 -0.028745 17 H 0.001950 0.001924 -0.003221 0.000052 -0.026607 0.006373 18 C 0.000010 0.000008 0.000011 0.000000 -0.035049 -0.076375 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018041 20 H 0.000152 0.000150 -0.000292 0.000001 0.003490 0.000809 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000183 0.004173 13 14 15 16 17 18 1 Ag -0.002346 -0.002407 0.012404 -0.002400 0.012329 -0.003747 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002232 -0.000630 0.001940 0.000670 -0.003257 0.000010 7 Ag -0.002558 0.000664 -0.003246 -0.000633 0.001950 0.000010 8 Ag -0.002541 0.000681 -0.003282 -0.000620 0.001924 0.000008 9 Ag 0.002287 -0.000636 0.001951 0.000657 -0.003221 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462091 -0.043322 -0.026628 -0.043407 -0.026607 -0.035049 12 C -0.197119 0.452486 0.328398 -0.028745 0.006373 -0.076375 13 C 5.281607 -0.028894 0.006383 0.452475 0.328359 -0.076218 14 C -0.028894 5.089328 -0.050682 -0.057349 -0.000954 0.527739 15 H 0.006383 -0.050682 0.482293 -0.000962 -0.000069 0.004415 16 C 0.452475 -0.057349 -0.000962 5.088173 -0.050595 0.527972 17 H 0.328359 -0.000954 -0.000069 -0.050595 0.482237 0.004404 18 C -0.076218 0.527739 0.004415 0.527972 0.004404 5.005238 19 H 0.000815 0.312879 0.001969 0.004618 0.000004 -0.018155 20 H -0.018121 0.004635 0.000004 0.312788 0.001959 -0.018203 21 H 0.004172 -0.024660 -0.000068 -0.024571 -0.000069 0.324397 19 20 21 1 Ag 0.002384 0.002387 0.000366 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000292 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003490 -0.000183 12 C -0.018041 0.000809 0.004173 13 C 0.000815 -0.018121 0.004172 14 C 0.312879 0.004635 -0.024660 15 H 0.001969 0.000004 -0.000068 16 C 0.004618 0.312788 -0.024571 17 H 0.000004 0.001959 -0.000069 18 C -0.018155 -0.018203 0.324397 19 H 0.473485 -0.000076 -0.001650 20 H -0.000076 0.474172 -0.001663 21 H -0.001650 -0.001663 0.476821 Mulliken atomic charges: 1 1 Ag -0.084410 2 Ag -0.249671 3 Ag 0.025905 4 Ag 0.024987 5 Ag 0.024429 6 Ag 0.022180 7 Ag 0.023096 8 Ag 0.022468 9 Ag 0.022173 10 Ag 0.025104 11 N -0.118689 12 C -0.212121 13 C -0.212538 14 C -0.178897 15 H 0.245403 16 C -0.178089 17 H 0.245450 18 C -0.166455 19 H 0.238581 20 H 0.238107 21 H 0.242989 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084410 2 Ag -0.249671 3 Ag 0.025905 4 Ag 0.024987 5 Ag 0.024429 6 Ag 0.022180 7 Ag 0.023096 8 Ag 0.022468 9 Ag 0.022173 10 Ag 0.025104 11 N -0.118689 12 C 0.033282 13 C 0.032912 14 C 0.059683 15 H 0.000000 16 C 0.060018 17 H 0.000000 18 C 0.076534 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.8797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6222 Y= -0.0016 Z= -0.0010 Tot= 9.6222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9060 YY= -226.3579 ZZ= -236.6846 XY= 0.0475 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0769 YY= -11.3751 ZZ= -21.7017 XY= 0.0475 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.8531 YYY= 0.0309 ZZZ= 0.0583 XYY= 64.5646 XXY= 0.0495 XXZ= -0.0049 XZZ= 135.7717 YZZ= 0.0271 YYZ= 0.0096 XYZ= -0.1865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.7774 YYYY= -2406.1318 ZZZZ= -2207.0586 XXXY= 0.4815 XXXZ= 0.8197 YYYX= -0.1179 YYYZ= -0.0374 ZZZX= -0.3239 ZZZY= -0.2147 XXYY= -2540.5956 XXZZ= -3001.0954 YYZZ= -782.6788 XXYZ= 1.2808 YYXZ= -0.0294 ZZXY= -0.1217 N-N= 3.261290302075D+03 E-N=-1.023207473232D+04 KE= 7.865524246551D+02 Exact polarizability: 707.309 -0.078 410.402 -0.052 0.070 377.533 Approx polarizability:1513.013 -0.1351091.838 -0.054 0.1821004.308 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Nov 9 08:21:05 2008, MaxMem= 1009254400 cpu: 37.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 16 IXYZ=2 IStep= 1. Leave Link 106 at Sun Nov 9 08:21:05 2008, MaxMem= 1009254400 cpu: 6.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2587110120 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Nov 9 08:21:06 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sun Nov 9 08:21:14 2008, MaxMem= 1009254400 cpu: 306.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Nov 9 08:21:14 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Nov 9 08:21:15 2008, MaxMem= 1009254400 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564489145 DIIS: error= 3.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564489145 IErMin= 1 ErrMin= 3.18D-05 ErrMax= 3.18D-05 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.11D-06 MaxDP=2.76D-04 OVMax= 1.89D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.11D-06 CP: 1.00D+00 E= -1706.29564530631 Delta-E= -0.000000414856 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564530631 IErMin= 2 ErrMin= 2.07D-05 ErrMax= 2.07D-05 EMaxC= 1.00D-01 BMatC= 4.47D-08 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D+00 0.806D+00 Coeff: 0.194D+00 0.806D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.84D-04 DE=-4.15D-07 OVMax= 1.92D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 9.62D-01 E= -1706.29564528385 Delta-E= 0.000000022460 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564530631 IErMin= 2 ErrMin= 2.07D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 6.22D-08 BMatP= 4.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.735D-02 0.545D+00 0.462D+00 Coeff: -0.735D-02 0.545D+00 0.462D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.02D-04 DE= 2.25D-08 OVMax= 1.27D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.59D-07 CP: 1.00D+00 9.96D-01 3.57D-01 E= -1706.29564535327 Delta-E= -0.000000069426 Rises=F Damp=F DIIS: error= 8.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564535327 IErMin= 4 ErrMin= 8.58D-06 ErrMax= 8.58D-06 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 4.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.325D+00 0.316D+00 0.372D+00 Coeff: -0.133D-01 0.325D+00 0.316D+00 0.372D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.69D-07 MaxDP=1.96D-05 DE=-6.94D-08 OVMax= 3.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.15D-07 CP: 1.00D+00 9.98D-01 4.57D-01 3.15D-01 E= -1706.29564535526 Delta-E= -0.000000001990 Rises=F Damp=F DIIS: error= 9.06D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564535526 IErMin= 5 ErrMin= 9.06D-07 ErrMax= 9.06D-07 EMaxC= 1.00D-01 BMatC= 1.90D-10 BMatP= 5.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-02 0.849D-01 0.102D+00 0.189D+00 0.630D+00 Coeff: -0.560D-02 0.849D-01 0.102D+00 0.189D+00 0.630D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=9.58D-06 DE=-1.99D-09 OVMax= 1.49D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 9.99D-01 4.44D-01 5.25D-01 4.80D-01 E= -1706.29564535548 Delta-E= -0.000000000214 Rises=F Damp=F DIIS: error= 6.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564535548 IErMin= 6 ErrMin= 6.96D-07 ErrMax= 6.96D-07 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-02 0.114D-01 0.274D-01 0.823D-01 0.477D+00 0.404D+00 Coeff: -0.206D-02 0.114D-01 0.274D-01 0.823D-01 0.477D+00 0.404D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=4.91D-06 DE=-2.14D-10 OVMax= 7.52D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 1.00D+00 9.98D-01 4.57D-01 4.36D-01 7.42D-01 CP: 4.72D-01 E= -1706.29564535460 Delta-E= 0.000000000879 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29564535548 IErMin= 7 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 3.05D-12 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-03-0.400D-02 0.297D-02 0.234D-01 0.182D+00 0.203D+00 Coeff-Com: 0.593D+00 Coeff: -0.385D-03-0.400D-02 0.297D-02 0.234D-01 0.182D+00 0.203D+00 Coeff: 0.593D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=5.84D-07 DE= 8.79D-10 OVMax= 1.12D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.08D-09 CP: 1.00D+00 9.98D-01 4.56D-01 4.52D-01 7.27D-01 CP: 5.24D-01 7.82D-01 E= -1706.29564535596 Delta-E= -0.000000001359 Rises=F Damp=F DIIS: error= 6.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29564535596 IErMin= 8 ErrMin= 6.70D-08 ErrMax= 6.70D-08 EMaxC= 1.00D-01 BMatC= 2.86D-13 BMatP= 3.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-03-0.328D-02-0.210D-02-0.847D-03 0.178D-01 0.322D-01 Coeff-Com: 0.260D+00 0.696D+00 Coeff: 0.116D-03-0.328D-02-0.210D-02-0.847D-03 0.178D-01 0.322D-01 Coeff: 0.260D+00 0.696D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=1.92D-07 DE=-1.36D-09 OVMax= 4.09D-07 SCF Done: E(RB+HF-LYP) = -1706.29564536 A.U. after 8 cycles Convg = 0.4365D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865505195127D+02 PE=-1.023201038977D+04 EE= 4.477905513894D+03 Leave Link 502 at Sun Nov 9 08:21:42 2008, MaxMem= 1009254400 cpu: 1058.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031191D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44883812D-01 Leave Link 801 at Sun Nov 9 08:21:43 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.58D+00 Max=9.98D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.84D+02 Max=2.92D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.31D+03 Max=9.66D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.30D+04 Max=3.36D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.85D+04 Max=5.27D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.21D+05 Max=1.33D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.89D+05 Max=2.41D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.26D+05 Max=1.17D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.69D+05 Max=3.22D+07 LinEq1: Iter= 10 NonCon= 21 RMS=9.11D+05 Max=1.05D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.84D+06 Max=4.91D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.34D+07 Max=2.46D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.63D+07 Max=3.68D+09 LinEq1: Iter= 15 NonCon= 21 RMS=8.26D+07 Max=9.06D+09 LinEq1: Iter= 16 NonCon= 21 RMS=2.78D+08 Max=3.39D+10 LinEq1: Iter= 17 NonCon= 21 RMS=5.60D+08 Max=4.47D+10 LinEq1: Iter= 18 NonCon= 21 RMS=9.02D+08 Max=7.69D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.48D+09 Max=1.92D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.64D+09 Max=6.22D+11 LinEq1: Iter= 21 NonCon= 21 RMS=8.00D+09 Max=7.70D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.16D+09 Max=3.79D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.67D+09 Max=6.51D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.10D+10 Max=1.28D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.94D+09 Max=9.18D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.21D+09 Max=2.45D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.21D+09 Max=1.51D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.06D+09 Max=1.69D+11 LinEq1: Iter= 29 NonCon= 20 RMS=2.26D+09 Max=3.01D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.27D+09 Max=2.11D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.40D+09 Max=1.74D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.54D+09 Max=7.65D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.16D+09 Max=7.72D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.17D+09 Max=9.09D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.78D+08 Max=8.29D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.71D+08 Max=1.01D+11 LinEq1: Iter= 37 NonCon= 18 RMS=7.93D+08 Max=6.03D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.99D+08 Max=2.20D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.21D+08 Max=2.22D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.42D+08 Max=2.71D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.96D+08 Max=2.09D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.61D+08 Max=1.34D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.84D+07 Max=6.19D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.93D+07 Max=6.77D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.01D+07 Max=3.75D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.80D+07 Max=2.85D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.01D+07 Max=1.93D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.47D+07 Max=1.23D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.20D+07 Max=1.33D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.52D+06 Max=5.27D+08 LinEq1: Iter= 51 NonCon= 15 RMS=7.47D+06 Max=3.72D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.42D+06 Max=2.75D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.85D+06 Max=3.77D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.09D+06 Max=1.12D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.25D+06 Max=7.30D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.07D+05 Max=7.48D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.54D+05 Max=2.20D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.06D+05 Max=1.41D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.22D+05 Max=8.47D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.01D+05 Max=5.20D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.08D+04 Max=2.83D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.39D+04 Max=2.05D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.24D+04 Max=1.80D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.03D+04 Max=1.15D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.51D+04 Max=1.89D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.14D+03 Max=6.09D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.60D+03 Max=3.98D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.91D+03 Max=2.57D+05 LinEq1: Iter= 69 NonCon= 9 RMS=2.93D+03 Max=2.23D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.14D+03 Max=1.06D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.40D+02 Max=5.52D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.64D+02 Max=5.26D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.47D+02 Max=2.23D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.64D+01 Max=5.16D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.52D+01 Max=1.80D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.72D+00 Max=7.97D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.81D+00 Max=2.43D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.76D+00 Max=1.11D+02 LinEq1: Iter= 79 NonCon= 9 RMS=8.45D-01 Max=7.41D+01 LinEq1: Iter= 80 NonCon= 9 RMS=3.20D-01 Max=2.52D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.94D-01 Max=1.43D+01 LinEq1: Iter= 82 NonCon= 9 RMS=7.09D-02 Max=5.18D+00 LinEq1: Iter= 83 NonCon= 9 RMS=2.34D-02 Max=1.07D+00 LinEq1: Iter= 84 NonCon= 9 RMS=1.22D-02 Max=1.03D+00 LinEq1: Iter= 85 NonCon= 6 RMS=3.69D-03 Max=1.63D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.64D-04 Max=5.98D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.70D-04 Max=3.19D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.39D-05 Max=5.59D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.59D-05 Max=1.61D-03 LinEq1: Iter= 90 NonCon= 6 RMS=9.86D-06 Max=5.90D-04 LinEq1: Iter= 91 NonCon= 6 RMS=3.97D-06 Max=2.89D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.32D-06 Max=7.56D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.80D-07 Max=4.30D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.89D-07 Max=1.25D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.72D-08 Max=4.66D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.62D-08 Max=2.99D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.58D-08 Max=9.93D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.19D-09 Max=4.12D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.35D-09 Max=2.14D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.05D-09 Max=5.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707314D+03 2 -0.787495D-01 0.410401D+03 3 -0.518817D-01 0.697472D-01 0.377531D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.119736D+00 0.452901D+03 3 -0.679013D-01 0.663520D-01 0.419279D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979647D+03 2 -0.162591D+00 0.483353D+03 3 -0.966286D-01 0.629507D-01 0.449303D+03 Isotropic polarizability for W= 0.072323 637.43 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152150D+04 2 -0.533259D+00 0.541493D+03 3 -0.343155D+00 0.517943D-01 0.506882D+03 Isotropic polarizability for W= 0.088645 856.62 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267969D+05 2 0.119984D+02 0.860921D+03 3 0.633978D+01 0.793853D-01 0.818719D+03 Isotropic polarizability for W= 0.123144 -8372.42 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196236D+03 2 0.266444D+01 0.252217D+04 3 0.117432D+01 0.679659D+00 0.191433D+04 Isotropic polarizability for W= 0.140195 1413.42 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645010D+03 2 0.265599D+01 -0.138894D+04 3 0.504920D-02 -0.141299D+01 -0.513835D+03 Isotropic polarizability for W= 0.154452 -849.26 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707314D+03-0.787495D-01-0.518817D-01 2-0.787495D-01 0.410401D+03 0.697472D-01 3-0.518817D-01 0.697472D-01 0.377531D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.119736D+00-0.679013D-01 2-0.119736D+00 0.452901D+03 0.663520D-01 3-0.679013D-01 0.663520D-01 0.419279D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979647D+03-0.162591D+00-0.966286D-01 2-0.162591D+00 0.483353D+03 0.629507D-01 3-0.966286D-01 0.629507D-01 0.449303D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152150D+04-0.533259D+00-0.343155D+00 2-0.533259D+00 0.541493D+03 0.517943D-01 3-0.343155D+00 0.517943D-01 0.506882D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267969D+05 0.119984D+02 0.633978D+01 2 0.119984D+02 0.860921D+03 0.793853D-01 3 0.633978D+01 0.793853D-01 0.818719D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196236D+03 0.266444D+01 0.117432D+01 2 0.266444D+01 0.252217D+04 0.679659D+00 3 0.117432D+01 0.679659D+00 0.191433D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645010D+03 0.265599D+01 0.504920D-02 2 0.265599D+01-0.138894D+04-0.141299D+01 3 0.504920D-02-0.141299D+01-0.513835D+03 Leave Link 1002 at Sun Nov 9 09:48:18 2008, MaxMem= 1009254400 cpu: 242357.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26558 -10.26556 -10.24996 -10.24091 Alpha occ. eigenvalues -- -10.24090 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24224 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98555 -0.84006 -0.80082 -0.66788 Alpha occ. eigenvalues -- -0.66352 -0.56436 -0.51693 -0.50587 -0.46917 Alpha occ. eigenvalues -- -0.44376 -0.43227 -0.40199 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32823 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32375 -0.32132 -0.31728 -0.31674 -0.31255 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30045 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06708 Alpha virt. eigenvalues -- -0.05166 -0.04811 -0.02844 -0.00891 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01758 0.01999 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08169 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09583 0.09779 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13659 0.13680 0.15778 0.16215 0.16768 Alpha virt. eigenvalues -- 0.19886 0.21075 0.21249 0.21328 0.21554 Alpha virt. eigenvalues -- 0.21672 0.21773 0.23981 0.24623 0.25630 Alpha virt. eigenvalues -- 0.25763 0.26112 0.27194 0.27485 0.28517 Alpha virt. eigenvalues -- 0.28701 0.30054 0.30099 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32064 0.32974 0.34498 0.34794 0.35380 Alpha virt. eigenvalues -- 0.36570 0.37031 0.37684 0.38976 0.40923 Alpha virt. eigenvalues -- 0.42076 0.43026 0.44335 0.45500 0.47374 Alpha virt. eigenvalues -- 0.53071 0.54762 0.55179 0.56759 0.56989 Alpha virt. eigenvalues -- 0.57156 0.57397 0.57986 0.58717 0.58765 Alpha virt. eigenvalues -- 0.59854 0.61031 0.62695 0.63447 0.66779 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67414 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68723 0.71431 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74253 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82920 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94881 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03047 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06544 1.08507 1.08731 1.08944 Alpha virt. eigenvalues -- 1.09592 1.12249 1.12373 1.12991 1.13209 Alpha virt. eigenvalues -- 1.13331 1.14230 1.19710 1.20959 1.21200 Alpha virt. eigenvalues -- 1.38346 1.45133 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67172 1.82796 1.83369 2.60553 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42046 3.92857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658809 -0.008756 -0.001492 -0.001595 0.002792 0.089882 2 Ag -0.008756 18.957046 0.086090 0.085709 0.075603 -0.005520 3 Ag -0.001492 0.086090 18.628677 0.016833 0.051499 0.057889 4 Ag -0.001595 0.085709 0.016833 18.629527 0.051901 0.012731 5 Ag 0.002792 0.075603 0.051499 0.051901 18.628241 0.061006 6 Ag 0.089882 -0.005520 0.057889 0.012731 0.061006 18.632522 7 Ag 0.090148 -0.005415 0.012759 0.057709 0.060765 0.047969 8 Ag 0.089851 -0.005438 0.012758 0.057966 0.013087 0.017425 9 Ag 0.089868 -0.005644 0.057852 0.012715 0.013068 0.056945 10 Ag 0.002827 0.075971 0.051307 0.051603 0.018042 0.013090 11 N 0.055463 0.000022 0.000365 0.000376 -0.000586 -0.004414 12 C -0.002355 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002334 0.000002 -0.000124 -0.000060 0.000047 0.002229 14 C -0.002417 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012402 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002411 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012338 -0.000001 -0.000296 -0.000022 0.000048 -0.003258 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002389 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002374 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000368 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090148 0.089851 0.089868 0.002827 0.055463 -0.002355 2 Ag -0.005415 -0.005438 -0.005644 0.075971 0.000022 0.000002 3 Ag 0.012759 0.012758 0.057852 0.051307 0.000365 -0.000060 4 Ag 0.057709 0.057966 0.012715 0.051603 0.000376 -0.000124 5 Ag 0.060765 0.013087 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047969 0.017425 0.056945 0.013090 -0.004414 -0.002533 7 Ag 18.632005 0.056656 0.017356 0.013108 -0.004467 0.002288 8 Ag 0.056656 18.632296 0.048191 0.060839 -0.004321 0.002215 9 Ag 0.017356 0.048191 18.632793 0.060842 -0.004524 -0.002544 10 Ag 0.013108 0.060839 0.060842 18.627703 -0.000587 0.000047 11 N -0.004467 -0.004321 -0.004524 -0.000587 6.325368 0.462068 12 C 0.002288 0.002215 -0.002544 0.000047 0.462068 5.281190 13 C -0.002555 -0.002538 0.002284 0.000048 0.461993 -0.197076 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043344 0.452306 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026613 0.328394 16 C -0.000636 -0.000623 0.000657 -0.000022 -0.043248 -0.028830 17 H 0.001951 0.001925 -0.003222 0.000052 -0.026621 0.006400 18 C 0.000012 0.000010 0.000010 0.000000 -0.035010 -0.076280 19 H -0.000293 -0.000291 0.000152 0.000001 0.003476 -0.018075 20 H 0.000152 0.000149 -0.000291 0.000001 0.003465 0.000806 21 H -0.000014 -0.000013 -0.000014 0.000000 -0.000180 0.004176 13 14 15 16 17 18 1 Ag -0.002334 -0.002417 0.012402 -0.002411 0.012338 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000296 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002229 -0.000630 0.001941 0.000671 -0.003258 0.000009 7 Ag -0.002555 0.000664 -0.003246 -0.000636 0.001951 0.000012 8 Ag -0.002538 0.000681 -0.003282 -0.000623 0.001925 0.000010 9 Ag 0.002284 -0.000635 0.001951 0.000657 -0.003222 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.461993 -0.043344 -0.026613 -0.043248 -0.026621 -0.035010 12 C -0.197076 0.452306 0.328394 -0.028830 0.006400 -0.076280 13 C 5.280967 -0.028665 0.006386 0.452381 0.328441 -0.076474 14 C -0.028665 5.089089 -0.050690 -0.057361 -0.000963 0.527763 15 H 0.006386 -0.050690 0.482282 -0.000954 -0.000069 0.004413 16 C 0.452381 -0.057361 -0.000954 5.090125 -0.050762 0.527532 17 H 0.328441 -0.000963 -0.000069 -0.050762 0.482444 0.004429 18 C -0.076474 0.527763 0.004413 0.527532 0.004429 5.005570 19 H 0.000798 0.312905 0.001975 0.004630 0.000004 -0.018139 20 H -0.017992 0.004612 0.000004 0.312974 0.001986 -0.018078 21 H 0.004181 -0.024575 -0.000068 -0.024654 -0.000068 0.324384 19 20 21 1 Ag 0.002389 0.002374 0.000368 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000149 -0.000013 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003476 0.003465 -0.000180 12 C -0.018075 0.000806 0.004176 13 C 0.000798 -0.017992 0.004181 14 C 0.312905 0.004612 -0.024575 15 H 0.001975 0.000004 -0.000068 16 C 0.004630 0.312974 -0.024654 17 H 0.000004 0.001986 -0.000068 18 C -0.018139 -0.018078 0.324384 19 H 0.473469 -0.000076 -0.001645 20 H -0.000076 0.472805 -0.001632 21 H -0.001645 -0.001632 0.476982 Mulliken atomic charges: 1 1 Ag -0.084405 2 Ag -0.249670 3 Ag 0.025915 4 Ag 0.024980 5 Ag 0.024429 6 Ag 0.022198 7 Ag 0.023084 8 Ag 0.022456 9 Ag 0.022192 10 Ag 0.025104 11 N -0.118681 12 C -0.212063 13 C -0.211940 14 C -0.178759 15 H 0.245397 16 C -0.179510 17 H 0.245264 18 C -0.166401 19 H 0.238580 20 H 0.239041 21 H 0.242789 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084405 2 Ag -0.249670 3 Ag 0.025915 4 Ag 0.024980 5 Ag 0.024429 6 Ag 0.022198 7 Ag 0.023084 8 Ag 0.022456 9 Ag 0.022192 10 Ag 0.025104 11 N -0.118681 12 C 0.033334 13 C 0.033325 14 C 0.059821 15 H 0.000000 16 C 0.059531 17 H 0.000000 18 C 0.076387 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6230 Y= -0.0019 Z= -0.0010 Tot= 9.6230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8934 YY= -226.3518 ZZ= -236.6871 XY= 0.0557 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0840 YY= -11.3743 ZZ= -21.7097 XY= 0.0557 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9820 YYY= 0.0502 ZZZ= 0.0583 XYY= 64.5070 XXY= -0.0485 XXZ= -0.0054 XZZ= 135.7926 YZZ= 0.0377 YYZ= 0.0095 XYZ= -0.1868 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10466.6241 YYYY= -2406.2169 ZZZZ= -2207.0669 XXXY= 1.4559 XXXZ= 0.8252 YYYX= -0.2350 YYYZ= -0.0373 ZZZX= -0.3239 ZZZY= -0.2147 XXYY= -2540.1081 XXZZ= -3001.2627 YYZZ= -782.7005 XXYZ= 1.2833 YYXZ= -0.0289 ZZXY= -0.2015 N-N= 3.261258711012D+03 E-N=-1.023201037509D+04 KE= 7.865505195127D+02 Exact polarizability: 707.314 -0.079 410.401 -0.052 0.070 377.531 Approx polarizability:1513.037 -0.1101091.874 -0.054 0.1821004.300 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Nov 9 09:48:21 2008, MaxMem= 1009254400 cpu: 42.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 16 IXYZ=2 IStep= 2. Leave Link 106 at Sun Nov 9 09:48:21 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745372832 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Nov 9 09:48:22 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sun Nov 9 09:48:29 2008, MaxMem= 1009254400 cpu: 330.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Nov 9 09:48:30 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Nov 9 09:48:30 2008, MaxMem= 1009254400 cpu: 16.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564616563 DIIS: error= 4.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564616563 IErMin= 1 ErrMin= 4.03D-05 ErrMax= 4.03D-05 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=1.90D-04 OVMax= 1.23D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.14D-06 CP: 1.00D+00 E= -1706.29564651213 Delta-E= -0.000000346495 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564651213 IErMin= 2 ErrMin= 3.29D-06 ErrMax= 3.29D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.850D-01 0.108D+01 Coeff: -0.850D-01 0.108D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=1.82D-05 DE=-3.46D-07 OVMax= 1.96D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.72D-07 CP: 1.00D+00 1.06D+00 E= -1706.29564651593 Delta-E= -0.000000003798 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564651593 IErMin= 3 ErrMin= 5.26D-07 ErrMax= 5.26D-07 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.127D+00 0.884D+00 Coeff: -0.113D-01 0.127D+00 0.884D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=2.84D-06 DE=-3.80D-09 OVMax= 1.14D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.06D+00 9.74D-01 E= -1706.29564651526 Delta-E= 0.000000000661 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.29564651593 IErMin= 3 ErrMin= 5.26D-07 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 3.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-03-0.606D-02 0.663D+00 0.343D+00 Coeff: -0.573D-03-0.606D-02 0.663D+00 0.343D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.60D-08 MaxDP=2.44D-06 DE= 6.61D-10 OVMax= 8.53D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.87D-08 CP: 1.00D+00 1.06D+00 1.05D+00 3.97D-01 E= -1706.29564651624 Delta-E= -0.000000000975 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564651624 IErMin= 5 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 3.32D-12 BMatP= 3.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-02-0.270D-01 0.211D+00 0.178D+00 0.637D+00 Coeff: 0.175D-02-0.270D-01 0.211D+00 0.178D+00 0.637D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=5.63D-07 DE=-9.75D-10 OVMax= 1.75D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.06D+00 1.06D+00 4.21D-01 7.21D-01 E= -1706.29564651566 Delta-E= 0.000000000576 Rises=F Damp=F DIIS: error= 4.07D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564651624 IErMin= 6 ErrMin= 4.07D-08 ErrMax= 4.07D-08 EMaxC= 1.00D-01 BMatC= 4.19D-13 BMatP= 3.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-03-0.142D-01 0.519D-01 0.752D-01 0.327D+00 0.559D+00 Coeff: 0.998D-03-0.142D-01 0.519D-01 0.752D-01 0.327D+00 0.559D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.46D-09 MaxDP=2.03D-07 DE= 5.76D-10 OVMax= 3.93D-07 SCF Done: E(RB+HF-LYP) = -1706.29564652 A.U. after 6 cycles Convg = 0.6457D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514695185D+02 PE=-1.023204261676D+04 EE= 4.477920963438D+03 Leave Link 502 at Sun Nov 9 09:48:50 2008, MaxMem= 1009254400 cpu: 735.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031878D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882866D-01 Leave Link 801 at Sun Nov 9 09:48:50 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.90D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.27D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.26D+05 Max=1.27D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.76D+05 Max=3.47D+07 LinEq1: Iter= 10 NonCon= 21 RMS=9.33D+05 Max=1.06D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.81D+06 Max=5.02D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.11D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.37D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.88D+07 Max=1.08D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.09D+08 Max=2.26D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.17D+08 Max=4.03D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.10D+08 Max=8.40D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.26D+09 Max=1.39D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.08D+09 Max=5.50D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.87D+09 Max=7.49D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.10D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.57D+09 Max=6.39D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.08D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.11D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.10D+09 Max=2.56D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 20 RMS=2.04D+09 Max=1.24D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.10D+09 Max=2.86D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.10D+09 Max=2.03D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.37D+09 Max=1.64D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.44D+09 Max=9.54D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.14D+09 Max=7.63D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.88D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.12D+08 Max=7.43D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.37D+08 Max=9.42D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.75D+08 Max=5.74D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.85D+08 Max=1.97D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.58D+08 Max=2.66D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.96D+08 Max=2.87D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.12D+08 Max=1.86D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.58D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.83D+07 Max=6.19D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.94D+07 Max=6.79D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.00D+07 Max=3.88D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.70D+07 Max=2.69D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.00D+07 Max=1.96D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.45D+07 Max=1.25D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.16D+07 Max=1.26D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.20D+06 Max=5.24D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.85D+06 Max=4.03D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.91D+06 Max=3.21D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.82D+06 Max=3.79D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.20D+06 Max=1.15D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.69D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.55D+05 Max=4.88D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.89D+05 Max=2.17D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.23D+05 Max=1.71D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.37D+05 Max=8.98D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.19D+05 Max=7.06D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.51D+04 Max=2.99D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.57D+04 Max=2.27D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.24D+04 Max=1.53D+06 LinEq1: Iter= 64 NonCon= 9 RMS=1.85D+04 Max=9.50D+05 LinEq1: Iter= 65 NonCon= 9 RMS=1.51D+04 Max=1.99D+06 LinEq1: Iter= 66 NonCon= 9 RMS=8.78D+03 Max=5.87D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.38D+03 Max=4.06D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.74D+03 Max=2.05D+05 LinEq1: Iter= 69 NonCon= 9 RMS=2.91D+03 Max=2.15D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.12D+03 Max=1.07D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.30D+02 Max=5.54D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.60D+02 Max=5.23D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.42D+02 Max=2.18D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.32D+01 Max=4.83D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.40D+01 Max=1.86D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.03D+00 Max=7.78D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.41D+00 Max=2.25D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.60D+00 Max=1.04D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.17D-01 Max=3.35D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.73D-01 Max=1.63D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.52D-01 Max=8.15D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.53D-02 Max=2.77D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.61D-02 Max=1.34D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.35D-03 Max=8.99D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.14D-03 Max=2.85D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.12D-04 Max=6.00D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.55D-04 Max=2.91D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.27D-05 Max=6.49D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.54D-05 Max=1.62D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.03D-05 Max=5.55D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.04D-06 Max=2.95D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.35D-06 Max=7.70D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.89D-07 Max=4.32D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.98D-07 Max=1.28D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.02D-07 Max=4.73D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.91D-08 Max=3.04D-06 LinEq1: Iter= 97 NonCon= 4 RMS=1.62D-08 Max=9.97D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.27D-09 Max=5.00D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.39D-09 Max=2.21D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.02D-09 Max=5.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707312D+03 2 -0.782292D-01 0.410401D+03 3 -0.589989D-01 0.624029D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853852D+03 2 -0.117178D+00 0.452902D+03 3 -0.739243D-01 0.586661D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.157125D+00 0.483354D+03 3 -0.104420D+00 0.553094D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510603D+00 0.541494D+03 3 -0.357027D+00 0.441709D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268006D+05 2 0.109608D+02 0.860937D+03 3 0.662459D+01 0.781747D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.65 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.259980D+01 0.252300D+04 3 0.117382D+01 0.666107D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644937D+03 2 0.263154D+01 -0.138734D+04 3 0.913666D-01 -0.146587D+01 -0.512975D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707312D+03-0.782292D-01-0.589989D-01 2-0.782292D-01 0.410401D+03 0.624029D-01 3-0.589989D-01 0.624029D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853852D+03-0.117178D+00-0.739243D-01 2-0.117178D+00 0.452902D+03 0.586661D-01 3-0.739243D-01 0.586661D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.157125D+00-0.104420D+00 2-0.157125D+00 0.483354D+03 0.553094D-01 3-0.104420D+00 0.553094D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510603D+00-0.357027D+00 2-0.510603D+00 0.541494D+03 0.441709D-01 3-0.357027D+00 0.441709D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268006D+05 0.109608D+02 0.662459D+01 2 0.109608D+02 0.860937D+03 0.781747D-01 3 0.662459D+01 0.781747D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.259980D+01 0.117382D+01 2 0.259980D+01 0.252300D+04 0.666107D+00 3 0.117382D+01 0.666107D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644937D+03 0.263154D+01 0.913666D-01 2 0.263154D+01-0.138734D+04-0.146587D+01 3 0.913666D-01-0.146587D+01-0.512975D+03 Leave Link 1002 at Sun Nov 9 11:16:17 2008, MaxMem= 1009254400 cpu: 252016.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67414 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74253 0.74976 0.76639 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45151 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83370 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002793 0.089881 2 Ag -0.008757 18.957048 0.086089 0.085710 0.075602 -0.005517 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051501 0.057888 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051902 0.012732 5 Ag 0.002793 0.075602 0.051501 0.051902 18.628244 0.061007 6 Ag 0.089881 -0.005517 0.057888 0.012732 0.061007 18.632511 7 Ag 0.090147 -0.005416 0.012758 0.057706 0.060762 0.047971 8 Ag 0.089847 -0.005440 0.012758 0.057967 0.013087 0.017430 9 Ag 0.089870 -0.005645 0.057851 0.012715 0.013068 0.056945 10 Ag 0.002830 0.075971 0.051308 0.051601 0.018042 0.013091 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004413 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001940 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003255 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090147 0.089847 0.089870 0.002830 0.055469 -0.002352 2 Ag -0.005416 -0.005440 -0.005645 0.075971 0.000022 0.000002 3 Ag 0.012758 0.012758 0.057851 0.051308 0.000365 -0.000060 4 Ag 0.057706 0.057967 0.012715 0.051601 0.000376 -0.000124 5 Ag 0.060762 0.013087 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047971 0.017430 0.056945 0.013091 -0.004413 -0.002533 7 Ag 18.632007 0.056657 0.017355 0.013107 -0.004471 0.002287 8 Ag 0.056657 18.632300 0.048192 0.060838 -0.004322 0.002215 9 Ag 0.017355 0.048192 18.632807 0.060843 -0.004521 -0.002546 10 Ag 0.013107 0.060838 0.060843 18.627699 -0.000587 0.000047 11 N -0.004471 -0.004322 -0.004521 -0.000587 6.325454 0.462009 12 C 0.002287 0.002215 -0.002546 0.000047 0.462009 5.281207 13 C -0.002557 -0.002540 0.002285 0.000048 0.462042 -0.197097 14 C 0.000663 0.000682 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003247 -0.003280 0.001951 0.000047 -0.026620 0.328396 16 C -0.000637 -0.000619 0.000658 -0.000022 -0.043328 -0.028788 17 H 0.001951 0.001924 -0.003223 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000010 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001940 0.000670 -0.003255 0.000010 7 Ag -0.002557 0.000663 -0.003247 -0.000637 0.001951 0.000011 8 Ag -0.002540 0.000682 -0.003280 -0.000619 0.001924 0.000009 9 Ag 0.002285 -0.000635 0.001951 0.000658 -0.003223 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197097 0.452396 0.328396 -0.028788 0.006386 -0.076327 13 C 5.281287 -0.028780 0.006385 0.452429 0.328400 -0.076346 14 C -0.028780 5.089208 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089144 -0.050678 0.527752 17 H 0.328400 -0.000958 -0.000069 -0.050678 0.482340 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005404 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001972 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001972 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473493 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024427 6 Ag 0.022197 7 Ag 0.023101 8 Ag 0.022451 9 Ag 0.022174 10 Ag 0.025106 11 N -0.118685 12 C -0.212092 13 C -0.212240 14 C -0.178828 15 H 0.245400 16 C -0.178795 17 H 0.245357 18 C -0.166428 19 H 0.238580 20 H 0.238570 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024427 6 Ag 0.022197 7 Ag 0.023101 8 Ag 0.022451 9 Ag 0.022174 10 Ag 0.025106 11 N -0.118685 12 C 0.033308 13 C 0.033118 14 C 0.059752 15 H 0.000000 16 C 0.059775 17 H 0.000000 18 C 0.076460 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0016 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8997 YY= -226.3549 ZZ= -236.6858 XY= 0.0516 XZ= 0.0431 YZ= 0.0250 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3748 ZZ= -21.7057 XY= 0.0516 XZ= 0.0431 YZ= 0.0250 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9173 YYY= 0.0406 ZZZ= 0.0403 XYY= 64.5360 XXY= 0.0007 XXZ= -0.0560 XZZ= 135.7821 YZZ= 0.0324 YYZ= 0.0011 XYZ= -0.2004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.2014 YYYY= -2406.1745 ZZZZ= -2207.0624 XXXY= 0.9668 XXXZ= 1.3259 YYYX= -0.1768 YYYZ= -0.0101 ZZZX= -0.1886 ZZZY= -0.1920 XXYY= -2540.3531 XXZZ= -3001.1783 YYZZ= -782.6896 XXYZ= 1.3962 YYXZ= 0.0355 ZZXY= -0.1615 N-N= 3.261274537283D+03 E-N=-1.023204261903D+04 KE= 7.865514695185D+02 Exact polarizability: 707.312 -0.078 410.401 -0.059 0.062 377.532 Approx polarizability:1513.025 -0.1231091.856 -0.069 0.1631004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Nov 9 11:16:21 2008, MaxMem= 1009254400 cpu: 78.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 16 IXYZ=3 IStep= 1. Leave Link 106 at Sun Nov 9 11:16:21 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2744466799 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Nov 9 11:16:21 2008, MaxMem= 1009254400 cpu: 5.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sun Nov 9 11:16:29 2008, MaxMem= 1009254400 cpu: 276.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Nov 9 11:16:29 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Nov 9 11:16:30 2008, MaxMem= 1009254400 cpu: 9.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564615880 DIIS: error= 4.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564615880 IErMin= 1 ErrMin= 4.03D-05 ErrMax= 4.03D-05 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=1.90D-04 OVMax= 1.23D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.14D-06 CP: 1.00D+00 E= -1706.29564650528 Delta-E= -0.000000346480 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564650528 IErMin= 2 ErrMin= 3.29D-06 ErrMax= 3.29D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-01 0.108D+01 Coeff: -0.849D-01 0.108D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=1.82D-05 DE=-3.46D-07 OVMax= 1.96D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.72D-07 CP: 1.00D+00 1.06D+00 E= -1706.29564650902 Delta-E= -0.000000003743 Rises=F Damp=F DIIS: error= 5.52D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564650902 IErMin= 3 ErrMin= 5.52D-07 ErrMax= 5.52D-07 EMaxC= 1.00D-01 BMatC= 3.59D-11 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.134D+00 0.878D+00 Coeff: -0.119D-01 0.134D+00 0.878D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=2.84D-06 DE=-3.74D-09 OVMax= 1.18D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.06D+00 9.69D-01 E= -1706.29564650886 Delta-E= 0.000000000158 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.29564650902 IErMin= 3 ErrMin= 5.52D-07 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 3.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-03-0.589D-02 0.663D+00 0.344D+00 Coeff: -0.588D-03-0.589D-02 0.663D+00 0.344D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.74D-08 MaxDP=2.38D-06 DE= 1.58D-10 OVMax= 8.75D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.86D-08 CP: 1.00D+00 1.06D+00 1.04D+00 3.98D-01 E= -1706.29564650912 Delta-E= -0.000000000261 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564650912 IErMin= 5 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 3.22D-12 BMatP= 3.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-02-0.270D-01 0.211D+00 0.175D+00 0.639D+00 Coeff: 0.174D-02-0.270D-01 0.211D+00 0.175D+00 0.639D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=5.04D-07 DE=-2.61D-10 OVMax= 1.71D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.06D+00 1.06D+00 4.19D-01 7.28D-01 E= -1706.29564650924 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 4.57D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564650924 IErMin= 6 ErrMin= 4.57D-08 ErrMax= 4.57D-08 EMaxC= 1.00D-01 BMatC= 4.54D-13 BMatP= 3.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.145D-01 0.537D-01 0.746D-01 0.335D+00 0.550D+00 Coeff: 0.102D-02-0.145D-01 0.537D-01 0.746D-01 0.335D+00 0.550D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.76D-09 MaxDP=1.86D-07 DE=-1.18D-10 OVMax= 2.83D-07 SCF Done: E(RB+HF-LYP) = -1706.29564651 A.U. after 6 cycles Convg = 0.5764D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514647246D+02 PE=-1.023204243210D+04 EE= 4.477920874189D+03 Leave Link 502 at Sun Nov 9 11:16:50 2008, MaxMem= 1009254400 cpu: 791.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031888D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882863D-01 Leave Link 801 at Sun Nov 9 11:16:50 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.91D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.27D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.24D+05 Max=1.18D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.51D+05 Max=2.64D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.41D+05 Max=9.84D+07 LinEq1: Iter= 11 NonCon= 21 RMS=3.75D+06 Max=4.36D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.13D+07 Max=1.05D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.44D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.80D+07 Max=1.08D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.25D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.18D+08 Max=4.18D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.09D+08 Max=8.34D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.17D+09 Max=7.67D+10 LinEq1: Iter= 20 NonCon= 21 RMS=3.07D+09 Max=4.30D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.49D+09 Max=6.79D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.11D+09 Max=3.76D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.63D+09 Max=6.47D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.10D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.13D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.11D+09 Max=2.55D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.03D+09 Max=1.25D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.09D+09 Max=2.87D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.09D+09 Max=2.05D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.36D+09 Max=1.80D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.51D+09 Max=9.66D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.65D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=9.86D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.76D+08 Max=7.64D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.43D+08 Max=9.51D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.84D+08 Max=5.82D+10 LinEq1: Iter= 38 NonCon= 18 RMS=3.00D+08 Max=1.83D+10 LinEq1: Iter= 39 NonCon= 18 RMS=1.99D+08 Max=2.05D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.21D+08 Max=1.44D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.96D+08 Max=9.49D+09 LinEq1: Iter= 42 NonCon= 18 RMS=1.24D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=7.09D+07 Max=9.00D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.53D+07 Max=6.18D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.86D+07 Max=3.62D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.74D+07 Max=2.67D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.05D+07 Max=2.03D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.42D+07 Max=1.24D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.17D+07 Max=1.24D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.01D+06 Max=5.04D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.88D+06 Max=4.19D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.13D+06 Max=2.98D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.92D+06 Max=3.86D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.23D+06 Max=1.20D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.77D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.50D+05 Max=4.83D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.85D+05 Max=2.18D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.16D+05 Max=1.34D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.41D+05 Max=8.77D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.25D+05 Max=7.81D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.92D+04 Max=2.94D+06 LinEq1: Iter= 62 NonCon= 9 RMS=5.24D+04 Max=2.75D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.48D+04 Max=2.13D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.91D+04 Max=1.83D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.65D+04 Max=2.04D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.02D+04 Max=6.88D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.21D+03 Max=4.10D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.16D+03 Max=3.21D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.14D+03 Max=2.56D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.22D+03 Max=1.11D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.48D+02 Max=5.72D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.74D+02 Max=5.36D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.52D+02 Max=2.23D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.96D+01 Max=5.14D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.68D+01 Max=1.72D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.52D+00 Max=8.11D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.41D+00 Max=2.15D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.54D+00 Max=1.15D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.81D-01 Max=4.36D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.76D-01 Max=1.71D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.53D-01 Max=8.39D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.57D-02 Max=2.86D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.62D-02 Max=1.38D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.39D-03 Max=9.01D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.16D-03 Max=2.83D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.20D-04 Max=5.87D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.82D-04 Max=3.15D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.29D-05 Max=5.60D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.59D-05 Max=1.56D-03 LinEq1: Iter= 90 NonCon= 6 RMS=9.99D-06 Max=6.33D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.03D-06 Max=2.94D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.32D-06 Max=7.61D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.81D-07 Max=4.50D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.82D-07 Max=1.26D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.58D-08 Max=4.66D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.58D-08 Max=3.01D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.55D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.25D-09 Max=3.43D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.30D-09 Max=1.98D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.11D-09 Max=5.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707311D+03 2 -0.782589D-01 0.410401D+03 3 -0.447214D-01 0.771302D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.117235D+00 0.452902D+03 3 -0.617689D-01 0.740775D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979652D+03 2 -0.157253D+00 0.483354D+03 3 -0.887662D-01 0.706351D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510837D+00 0.541494D+03 3 -0.329179D+00 0.594418D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268005D+05 2 0.109669D+02 0.860937D+03 3 0.604709D+01 0.811638D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.60 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.259995D+01 0.252299D+04 3 0.117558D+01 0.700631D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644936D+03 2 0.263075D+01 -0.138734D+04 3 -0.833171D-01 -0.135763D+01 -0.512977D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707311D+03-0.782589D-01-0.447214D-01 2-0.782589D-01 0.410401D+03 0.771302D-01 3-0.447214D-01 0.771302D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.117235D+00-0.617689D-01 2-0.117235D+00 0.452902D+03 0.740775D-01 3-0.617689D-01 0.740775D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979652D+03-0.157253D+00-0.887662D-01 2-0.157253D+00 0.483354D+03 0.706351D-01 3-0.887662D-01 0.706351D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510837D+00-0.329179D+00 2-0.510837D+00 0.541494D+03 0.594418D-01 3-0.329179D+00 0.594418D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268005D+05 0.109669D+02 0.604709D+01 2 0.109669D+02 0.860937D+03 0.811638D-01 3 0.604709D+01 0.811638D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.259995D+01 0.117558D+01 2 0.259995D+01 0.252299D+04 0.700631D+00 3 0.117558D+01 0.700631D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644936D+03 0.263075D+01-0.833171D-01 2 0.263075D+01-0.138734D+04-0.135763D+01 3-0.833171D-01-0.135763D+01-0.512977D+03 Leave Link 1002 at Sun Nov 9 12:36:06 2008, MaxMem= 1009254400 cpu: 224979.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55198 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67470 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76655 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45151 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002795 0.089884 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075603 -0.005520 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051500 0.057888 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051899 0.012731 5 Ag 0.002795 0.075603 0.051500 0.051899 18.628238 0.061007 6 Ag 0.089884 -0.005520 0.057888 0.012731 0.061007 18.632536 7 Ag 0.090144 -0.005417 0.012759 0.057710 0.060765 0.047970 8 Ag 0.089849 -0.005439 0.012757 0.057963 0.013085 0.017424 9 Ag 0.089867 -0.005642 0.057851 0.012715 0.013069 0.056945 10 Ag 0.002827 0.075970 0.051309 0.051604 0.018042 0.013089 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004411 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000672 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003259 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090144 0.089849 0.089867 0.002827 0.055469 -0.002352 2 Ag -0.005417 -0.005439 -0.005642 0.075970 0.000022 0.000002 3 Ag 0.012759 0.012757 0.057851 0.051309 0.000365 -0.000060 4 Ag 0.057710 0.057963 0.012715 0.051604 0.000376 -0.000124 5 Ag 0.060765 0.013085 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047970 0.017424 0.056945 0.013089 -0.004411 -0.002534 7 Ag 18.632008 0.056657 0.017361 0.013108 -0.004468 0.002288 8 Ag 0.056657 18.632298 0.048193 0.060835 -0.004325 0.002214 9 Ag 0.017361 0.048193 18.632781 0.060843 -0.004524 -0.002545 10 Ag 0.013108 0.060835 0.060843 18.627706 -0.000587 0.000047 11 N -0.004468 -0.004325 -0.004524 -0.000587 6.325454 0.462009 12 C 0.002288 0.002214 -0.002545 0.000047 0.462009 5.281207 13 C -0.002557 -0.002539 0.002286 0.000048 0.462042 -0.197097 14 C 0.000665 0.000680 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003245 -0.003283 0.001950 0.000047 -0.026620 0.328396 16 C -0.000633 -0.000623 0.000656 -0.000022 -0.043327 -0.028788 17 H 0.001950 0.001925 -0.003219 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000013 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000630 0.001941 0.000672 -0.003259 0.000009 7 Ag -0.002557 0.000665 -0.003245 -0.000633 0.001950 0.000011 8 Ag -0.002539 0.000680 -0.003283 -0.000623 0.001925 0.000009 9 Ag 0.002286 -0.000635 0.001950 0.000656 -0.003219 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043327 -0.026614 -0.035029 12 C -0.197097 0.452396 0.328396 -0.028788 0.006386 -0.076327 13 C 5.281285 -0.028779 0.006385 0.452429 0.328401 -0.076347 14 C -0.028779 5.089207 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089150 -0.050679 0.527751 17 H 0.328401 -0.000958 -0.000069 -0.050679 0.482341 0.004417 18 C -0.076347 0.527751 0.004414 0.527751 0.004417 5.005404 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312882 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000013 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312882 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249671 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024432 6 Ag 0.022181 7 Ag 0.023080 8 Ag 0.022473 9 Ag 0.022190 10 Ag 0.025101 11 N -0.118685 12 C -0.212092 13 C -0.212238 14 C -0.178827 15 H 0.245400 16 C -0.178800 17 H 0.245357 18 C -0.166428 19 H 0.238580 20 H 0.238573 21 H 0.242888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249671 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024432 6 Ag 0.022181 7 Ag 0.023080 8 Ag 0.022473 9 Ag 0.022190 10 Ag 0.025101 11 N -0.118685 12 C 0.033309 13 C 0.033119 14 C 0.059753 15 H 0.000000 16 C 0.059774 17 H 0.000000 18 C 0.076460 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0004 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8996 YY= -226.3549 ZZ= -236.6859 XY= 0.0517 XZ= 0.0319 YZ= 0.0216 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3747 ZZ= -21.7057 XY= 0.0517 XZ= 0.0319 YZ= 0.0216 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9182 YYY= 0.0405 ZZZ= 0.0764 XYY= 64.5356 XXY= 0.0002 XXZ= 0.0457 XZZ= 135.7823 YZZ= 0.0324 YYZ= 0.0180 XYZ= -0.1730 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1950 YYYY= -2406.1741 ZZZZ= -2207.0631 XXXY= 0.9722 XXXZ= 0.3191 YYYX= -0.1761 YYYZ= -0.0646 ZZZX= -0.4593 ZZZY= -0.2374 XXYY= -2540.3505 XXZZ= -3001.1802 YYZZ= -782.6897 XXYZ= 1.1678 YYXZ= -0.0937 ZZXY= -0.1618 N-N= 3.261274446680D+03 E-N=-1.023204243503D+04 KE= 7.865514647246D+02 Exact polarizability: 707.311 -0.078 410.401 -0.045 0.077 377.532 Approx polarizability:1513.025 -0.1231091.856 -0.039 0.2011004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Nov 9 12:36:09 2008, MaxMem= 1009254400 cpu: 53.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 16 IXYZ=3 IStep= 2. Leave Link 106 at Sun Nov 9 12:36:09 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745726554 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Nov 9 12:36:10 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sun Nov 9 12:36:18 2008, MaxMem= 1009254400 cpu: 359.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Nov 9 12:36:18 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Nov 9 12:36:19 2008, MaxMem= 1009254400 cpu: 11.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564646178 DIIS: error= 1.12D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564646178 IErMin= 1 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 4.48D-08 BMatP= 4.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=1.20D-04 OVMax= 6.18D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 2.39D-06 CP: 1.00D+00 E= -1706.29564652000 Delta-E= -0.000000058226 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564652000 IErMin= 1 ErrMin= 1.12D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 4.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D+00 0.733D+00 Coeff: 0.267D+00 0.733D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.54D-07 MaxDP=9.61D-05 DE=-5.82D-08 OVMax= 9.28D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 8.29D-07 CP: 1.00D+00 9.15D-01 E= -1706.29564652178 Delta-E= -0.000000001773 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564652178 IErMin= 1 ErrMin= 1.12D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 9.96D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-02 0.478D+00 0.515D+00 Coeff: 0.672D-02 0.478D+00 0.515D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.86D-07 MaxDP=4.35D-05 DE=-1.77D-09 OVMax= 5.12D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.20D-07 CP: 1.00D+00 9.69D-01 5.02D-01 E= -1706.29564653372 Delta-E= -0.000000011945 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564653372 IErMin= 4 ErrMin= 1.69D-06 ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 3.18D-10 BMatP= 9.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-02 0.247D+00 0.293D+00 0.463D+00 Coeff: -0.331D-02 0.247D+00 0.293D+00 0.463D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=5.61D-06 DE=-1.19D-08 OVMax= 7.01D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 6.08D-08 CP: 1.00D+00 9.69D-01 5.36D-01 6.50D-01 E= -1706.29564653538 Delta-E= -0.000000001663 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564653538 IErMin= 5 ErrMin= 4.61D-07 ErrMax= 4.61D-07 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 3.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-02 0.661D-01 0.899D-01 0.249D+00 0.598D+00 Coeff: -0.335D-02 0.661D-01 0.899D-01 0.249D+00 0.598D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=2.30D-06 DE=-1.66D-09 OVMax= 1.81D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 9.70D-01 5.32D-01 6.70D-01 7.69D-01 E= -1706.29564653550 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564653550 IErMin= 6 ErrMin= 1.94D-07 ErrMax= 1.94D-07 EMaxC= 1.00D-01 BMatC= 5.17D-12 BMatP= 2.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-02 0.947D-02 0.185D-01 0.916D-01 0.361D+00 0.521D+00 Coeff: -0.168D-02 0.947D-02 0.185D-01 0.916D-01 0.361D+00 0.521D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=7.62D-07 DE=-1.16D-10 OVMax= 8.69D-07 Cycle 7 Pass 1 IDiag 1: RMSU= 9.62D-09 CP: 1.00D+00 9.70D-01 5.33D-01 6.68D-01 8.01D-01 CP: 6.28D-01 E= -1706.29564653680 Delta-E= -0.000000001298 Rises=F Damp=F DIIS: error= 6.95D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564653680 IErMin= 7 ErrMin= 6.95D-08 ErrMax= 6.95D-08 EMaxC= 1.00D-01 BMatC= 6.01D-13 BMatP= 5.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.822D-03 0.225D-02 0.647D-02 0.408D-01 0.179D+00 0.331D+00 Coeff-Com: 0.441D+00 Coeff: -0.822D-03 0.225D-02 0.647D-02 0.408D-01 0.179D+00 0.331D+00 Coeff: 0.441D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.35D-09 MaxDP=2.64D-07 DE=-1.30D-09 OVMax= 4.01D-07 SCF Done: E(RB+HF-LYP) = -1706.29564654 A.U. after 7 cycles Convg = 0.5347D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865508019536D+02 PE=-1.023204194663D+04 EE= 4.477920925481D+03 Leave Link 502 at Sun Nov 9 12:36:39 2008, MaxMem= 1009254400 cpu: 953.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031960D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44883404D-01 Leave Link 801 at Sun Nov 9 12:36:39 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.88D+02 Max=2.95D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.37D+03 Max=9.68D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.43D+04 Max=3.54D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.98D+04 Max=5.12D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.24D+05 Max=1.36D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.93D+05 Max=2.46D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.24D+05 Max=1.21D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.60D+05 Max=3.00D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.80D+05 Max=1.03D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.77D+06 Max=4.70D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.11D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.31D+07 Max=2.40D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.58D+07 Max=3.64D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.54D+07 Max=1.03D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.05D+08 Max=2.19D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.49D+08 Max=4.09D+10 LinEq1: Iter= 18 NonCon= 21 RMS=7.86D+08 Max=8.17D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.15D+09 Max=1.04D+11 LinEq1: Iter= 20 NonCon= 21 RMS=3.42D+09 Max=4.71D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.64D+09 Max=7.12D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.07D+09 Max=3.74D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.55D+09 Max=6.37D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.08D+10 Max=1.26D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.82D+09 Max=9.05D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.07D+09 Max=2.49D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.03D+09 Max=1.41D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.02D+09 Max=1.24D+11 LinEq1: Iter= 29 NonCon= 19 RMS=1.76D+09 Max=2.22D+11 LinEq1: Iter= 30 NonCon= 19 RMS=1.80D+09 Max=1.72D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.19D+09 Max=1.71D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.38D+09 Max=9.33D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.13D+09 Max=7.32D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.13D+09 Max=8.74D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.40D+08 Max=7.62D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.20D+08 Max=9.10D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.71D+08 Max=5.63D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.90D+08 Max=1.67D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.27D+08 Max=2.26D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.42D+08 Max=2.69D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.95D+08 Max=2.10D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.56D+08 Max=1.23D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.75D+07 Max=6.03D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.94D+07 Max=6.85D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.99D+07 Max=4.01D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.75D+07 Max=2.71D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.09D+07 Max=2.03D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.42D+07 Max=1.25D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.13D+07 Max=1.23D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.13D+06 Max=5.14D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.89D+06 Max=4.09D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.16D+06 Max=3.02D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.92D+06 Max=3.84D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.22D+06 Max=1.18D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.80D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.47D+05 Max=4.90D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.83D+05 Max=2.17D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.13D+05 Max=1.55D+07 LinEq1: Iter= 59 NonCon= 9 RMS=1.39D+05 Max=8.81D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.23D+05 Max=7.45D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.64D+04 Max=2.91D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.62D+04 Max=2.14D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.04D+04 Max=2.34D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.77D+04 Max=1.64D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.73D+04 Max=2.19D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.01D+04 Max=6.02D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.16D+03 Max=3.75D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.12D+03 Max=3.19D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.13D+03 Max=2.50D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.20D+03 Max=1.11D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.34D+02 Max=5.65D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.63D+02 Max=5.26D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.45D+02 Max=2.18D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.52D+01 Max=5.09D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.47D+01 Max=1.79D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.02D+00 Max=7.91D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.37D+00 Max=1.68D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.33D+00 Max=1.00D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.21D-01 Max=3.68D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.69D-01 Max=1.56D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.51D-01 Max=8.17D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.55D-02 Max=2.98D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.63D-02 Max=1.42D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.51D-03 Max=9.13D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.18D-03 Max=2.77D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.16D-04 Max=5.94D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.69D-04 Max=3.24D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.29D-05 Max=5.56D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.55D-05 Max=1.58D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.02D-05 Max=5.88D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.07D-06 Max=2.97D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.34D-06 Max=7.67D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.93D-07 Max=4.38D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.83D-07 Max=1.26D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.58D-08 Max=4.76D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.72D-08 Max=3.06D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.59D-08 Max=1.01D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.33D-09 Max=4.21D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.44D-09 Max=2.10D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.07D-09 Max=5.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707331D+03 2 -0.766325D-01 0.410404D+03 3 -0.518453D-01 0.697780D-01 0.377531D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853878D+03 2 -0.112975D+00 0.452904D+03 3 -0.678140D-01 0.663846D-01 0.419278D+03 Isotropic polarizability for W= 0.058042 575.35 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979689D+03 2 -0.149381D+00 0.483356D+03 3 -0.965530D-01 0.629848D-01 0.449302D+03 Isotropic polarizability for W= 0.072323 637.45 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152179D+04 2 -0.479646D+00 0.541496D+03 3 -0.343049D+00 0.518067D-01 0.506880D+03 Isotropic polarizability for W= 0.088645 856.72 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268079D+05 2 0.104135D+02 0.860935D+03 3 0.633382D+01 0.798717D-01 0.818706D+03 Isotropic polarizability for W= 0.123144 -8376.09 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196257D+03 2 0.258845D+01 0.252326D+04 3 0.117450D+01 0.685629D+00 0.191375D+04 Isotropic polarizability for W= 0.140195 1413.58 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645040D+03 2 0.268191D+01 -0.138727D+04 3 0.514165D-02 -0.141088D+01 -0.513563D+03 Isotropic polarizability for W= 0.154452 -848.62 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707331D+03-0.766325D-01-0.518453D-01 2-0.766325D-01 0.410404D+03 0.697780D-01 3-0.518453D-01 0.697780D-01 0.377531D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853878D+03-0.112975D+00-0.678140D-01 2-0.112975D+00 0.452904D+03 0.663846D-01 3-0.678140D-01 0.663846D-01 0.419278D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979689D+03-0.149381D+00-0.965530D-01 2-0.149381D+00 0.483356D+03 0.629848D-01 3-0.965530D-01 0.629848D-01 0.449302D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152179D+04-0.479646D+00-0.343049D+00 2-0.479646D+00 0.541496D+03 0.518067D-01 3-0.343049D+00 0.518067D-01 0.506880D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268079D+05 0.104135D+02 0.633382D+01 2 0.104135D+02 0.860935D+03 0.798717D-01 3 0.633382D+01 0.798717D-01 0.818706D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196257D+03 0.258845D+01 0.117450D+01 2 0.258845D+01 0.252326D+04 0.685629D+00 3 0.117450D+01 0.685629D+00 0.191375D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645040D+03 0.268191D+01 0.514165D-02 2 0.268191D+01-0.138727D+04-0.141088D+01 3 0.514165D-02-0.141088D+01-0.513563D+03 Leave Link 1002 at Sun Nov 9 13:53:44 2008, MaxMem= 1009254400 cpu: 224479.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37982 -10.26561 -10.26556 -10.24991 -10.24092 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57531 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24032 -2.24028 -2.23995 -2.23966 -2.23942 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23862 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21259 Alpha occ. eigenvalues -- -2.21256 -0.98558 -0.84018 -0.80080 -0.66787 Alpha occ. eigenvalues -- -0.66350 -0.56437 -0.51695 -0.50573 -0.46909 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40195 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36192 -0.36003 -0.36000 Alpha occ. eigenvalues -- -0.35597 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34353 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33268 Alpha occ. eigenvalues -- -0.33243 -0.32918 -0.32825 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32133 -0.31728 -0.31674 -0.31255 Alpha occ. eigenvalues -- -0.31172 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30721 -0.30480 -0.30219 -0.30211 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29909 -0.29902 -0.29642 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08870 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00687 0.01462 0.01524 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05048 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07622 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09590 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13650 0.13681 0.15778 0.16214 0.16764 Alpha virt. eigenvalues -- 0.19881 0.21075 0.21249 0.21328 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21762 0.23983 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25763 0.26108 0.27195 0.27484 0.28507 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30094 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36585 0.37030 0.37685 0.38982 0.40922 Alpha virt. eigenvalues -- 0.42080 0.43031 0.44339 0.45500 0.47380 Alpha virt. eigenvalues -- 0.53073 0.54772 0.55196 0.56761 0.56988 Alpha virt. eigenvalues -- 0.57155 0.57399 0.57994 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67414 0.67470 0.67745 Alpha virt. eigenvalues -- 0.67889 0.68723 0.71431 0.72307 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74234 0.74252 0.74976 0.76639 Alpha virt. eigenvalues -- 0.76656 0.76729 0.79799 0.82918 0.86139 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92014 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94879 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04123 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06546 1.08507 1.08746 1.08940 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13194 Alpha virt. eigenvalues -- 1.13331 1.14216 1.19702 1.20958 1.21185 Alpha virt. eigenvalues -- 1.38327 1.45148 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67160 1.82796 1.83369 2.60543 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658830 -0.008756 -0.001495 -0.001595 0.002794 0.089880 2 Ag -0.008756 18.957046 0.086090 0.085716 0.075602 -0.005519 3 Ag -0.001495 0.086090 18.628682 0.016832 0.051500 0.057890 4 Ag -0.001595 0.085716 0.016832 18.629516 0.051899 0.012732 5 Ag 0.002794 0.075602 0.051500 0.051899 18.628236 0.061009 6 Ag 0.089880 -0.005519 0.057890 0.012732 0.061009 18.632514 7 Ag 0.090145 -0.005419 0.012759 0.057708 0.060764 0.047970 8 Ag 0.089847 -0.005442 0.012758 0.057965 0.013087 0.017426 9 Ag 0.089866 -0.005643 0.057852 0.012716 0.013069 0.056939 10 Ag 0.002829 0.075969 0.051309 0.051600 0.018042 0.013090 11 N 0.055468 0.000022 0.000365 0.000376 -0.000586 -0.004411 12 C -0.002362 0.000002 -0.000060 -0.000124 0.000049 -0.002536 13 C -0.002345 0.000002 -0.000124 -0.000060 0.000047 0.002229 14 C -0.002414 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012402 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002403 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012353 -0.000001 -0.000296 -0.000022 0.000048 -0.003258 18 C -0.003748 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002379 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000368 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090145 0.089847 0.089866 0.002829 0.055468 -0.002362 2 Ag -0.005419 -0.005442 -0.005643 0.075969 0.000022 0.000002 3 Ag 0.012759 0.012758 0.057852 0.051309 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012716 0.051600 0.000376 -0.000124 5 Ag 0.060764 0.013087 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047970 0.017426 0.056939 0.013090 -0.004411 -0.002536 7 Ag 18.632014 0.056659 0.017357 0.013108 -0.004472 0.002291 8 Ag 0.056659 18.632306 0.048192 0.060838 -0.004325 0.002217 9 Ag 0.017357 0.048192 18.632785 0.060845 -0.004521 -0.002547 10 Ag 0.013108 0.060838 0.060845 18.627698 -0.000587 0.000047 11 N -0.004472 -0.004325 -0.004521 -0.000587 6.325511 0.461956 12 C 0.002291 0.002217 -0.002547 0.000047 0.461956 5.281314 13 C -0.002557 -0.002540 0.002283 0.000048 0.462092 -0.197122 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026617 0.328397 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043326 -0.028800 17 H 0.001954 0.001927 -0.003222 0.000052 -0.026691 0.006393 18 C 0.000011 0.000009 0.000011 0.000000 -0.035034 -0.076317 19 H -0.000293 -0.000291 0.000152 0.000001 0.003476 -0.018057 20 H 0.000152 0.000149 -0.000291 0.000001 0.003477 0.000808 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000181 0.004175 13 14 15 16 17 18 1 Ag -0.002345 -0.002414 0.012402 -0.002403 0.012353 -0.003748 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000296 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002229 -0.000630 0.001941 0.000671 -0.003258 0.000010 7 Ag -0.002557 0.000664 -0.003246 -0.000635 0.001954 0.000011 8 Ag -0.002540 0.000681 -0.003282 -0.000621 0.001927 0.000009 9 Ag 0.002283 -0.000635 0.001951 0.000657 -0.003222 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462092 -0.043333 -0.026617 -0.043326 -0.026691 -0.035034 12 C -0.197122 0.452396 0.328397 -0.028800 0.006393 -0.076317 13 C 5.281205 -0.028776 0.006387 0.452363 0.328353 -0.076305 14 C -0.028776 5.089195 -0.050689 -0.057353 -0.000959 0.527748 15 H 0.006387 -0.050689 0.482283 -0.000958 -0.000069 0.004414 16 C 0.452363 -0.057353 -0.000958 5.089146 -0.050653 0.527732 17 H 0.328353 -0.000959 -0.000069 -0.050653 0.482623 0.004411 18 C -0.076305 0.527748 0.004414 0.527732 0.004411 5.005427 19 H 0.000808 0.312894 0.001972 0.004623 0.000004 -0.018147 20 H -0.018034 0.004622 0.000004 0.312882 0.001964 -0.018155 21 H 0.004171 -0.024613 -0.000068 -0.024608 -0.000068 0.324378 19 20 21 1 Ag 0.002386 0.002379 0.000368 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000149 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003476 0.003477 -0.000181 12 C -0.018057 0.000808 0.004175 13 C 0.000808 -0.018034 0.004171 14 C 0.312894 0.004622 -0.024613 15 H 0.001972 0.000004 -0.000068 16 C 0.004623 0.312882 -0.024608 17 H 0.000004 0.001964 -0.000068 18 C -0.018147 -0.018155 0.324378 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473474 -0.001646 21 H -0.001647 -0.001646 0.476904 Mulliken atomic charges: 1 1 Ag -0.084429 2 Ag -0.249668 3 Ag 0.025910 4 Ag 0.024988 5 Ag 0.024433 6 Ag 0.022204 7 Ag 0.023081 8 Ag 0.022453 9 Ag 0.022197 10 Ag 0.025108 11 N -0.118660 12 C -0.212120 13 C -0.212127 14 C -0.178818 15 H 0.245404 16 C -0.178734 17 H 0.245156 18 C -0.166441 19 H 0.238577 20 H 0.238589 21 H 0.242894 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084429 2 Ag -0.249668 3 Ag 0.025910 4 Ag 0.024988 5 Ag 0.024433 6 Ag 0.022204 7 Ag 0.023081 8 Ag 0.022453 9 Ag 0.022197 10 Ag 0.025108 11 N -0.118660 12 C 0.033284 13 C 0.033030 14 C 0.059760 15 H 0.000000 16 C 0.059855 17 H 0.000000 18 C 0.076453 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.8909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6217 Y= -0.0012 Z= -0.0010 Tot= 9.6217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9029 YY= -226.3569 ZZ= -236.6860 XY= 0.0474 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0791 YY= -11.3750 ZZ= -21.7041 XY= 0.0474 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.8987 YYY= 0.0489 ZZZ= 0.0583 XYY= 64.5525 XXY= 0.0268 XXZ= -0.0051 XZZ= 135.7852 YZZ= 0.0338 YYZ= 0.0096 XYZ= -0.1866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1096 YYYY= -2406.1970 ZZZZ= -2207.0582 XXXY= 0.7977 XXXZ= 0.8220 YYYX= -0.2239 YYYZ= -0.0374 ZZZX= -0.3240 ZZZY= -0.2147 XXYY= -2540.4516 XXZZ= -3001.1869 YYZZ= -782.6910 XXYZ= 1.2818 YYXZ= -0.0293 ZZXY= -0.1673 N-N= 3.261274572655D+03 E-N=-1.023204194663D+04 KE= 7.865508019536D+02 Exact polarizability: 707.331 -0.077 410.404 -0.052 0.070 377.531 Approx polarizability:1513.056 -0.1121091.863 -0.054 0.1821004.300 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Nov 9 13:53:48 2008, MaxMem= 1009254400 cpu: 48.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 17 IXYZ=1 IStep= 1. Leave Link 106 at Sun Nov 9 13:53:48 2008, MaxMem= 1009254400 cpu: 5.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2744340287 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Nov 9 13:53:48 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sun Nov 9 13:53:55 2008, MaxMem= 1009254400 cpu: 213.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Nov 9 13:53:55 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Nov 9 13:53:56 2008, MaxMem= 1009254400 cpu: 15.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564637484 DIIS: error= 1.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564637484 IErMin= 1 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 4.48D-08 BMatP= 4.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=1.20D-04 OVMax= 6.20D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 2.40D-06 CP: 1.00D+00 E= -1706.29564643227 Delta-E= -0.000000057431 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564643227 IErMin= 1 ErrMin= 1.11D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 4.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D+00 0.733D+00 Coeff: 0.267D+00 0.733D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.54D-07 MaxDP=9.60D-05 DE=-5.74D-08 OVMax= 9.26D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 8.29D-07 CP: 1.00D+00 9.15D-01 E= -1706.29564643415 Delta-E= -0.000000001882 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564643415 IErMin= 1 ErrMin= 1.11D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 9.94D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-02 0.478D+00 0.515D+00 Coeff: 0.676D-02 0.478D+00 0.515D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.87D-07 MaxDP=4.34D-05 DE=-1.88D-09 OVMax= 5.11D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.20D-07 CP: 1.00D+00 9.69D-01 5.00D-01 E= -1706.29564644558 Delta-E= -0.000000011430 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564644558 IErMin= 4 ErrMin= 1.69D-06 ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 3.15D-10 BMatP= 9.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.246D+00 0.292D+00 0.464D+00 Coeff: -0.329D-02 0.246D+00 0.292D+00 0.464D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=5.59D-06 DE=-1.14D-08 OVMax= 6.94D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 6.13D-08 CP: 1.00D+00 9.69D-01 5.36D-01 6.49D-01 E= -1706.29564644470 Delta-E= 0.000000000881 Rises=F Damp=F DIIS: error= 4.46D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.29564644558 IErMin= 5 ErrMin= 4.46D-07 ErrMax= 4.46D-07 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 3.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-02 0.652D-01 0.888D-01 0.249D+00 0.601D+00 Coeff: -0.334D-02 0.652D-01 0.888D-01 0.249D+00 0.601D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=2.25D-06 DE= 8.81D-10 OVMax= 1.75D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.41D-08 CP: 1.00D+00 9.70D-01 5.30D-01 6.71D-01 7.56D-01 E= -1706.29564644465 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -1706.29564644558 IErMin= 6 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 4.94D-12 BMatP= 2.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-02 0.926D-02 0.182D-01 0.910D-01 0.359D+00 0.524D+00 Coeff: -0.167D-02 0.926D-02 0.182D-01 0.910D-01 0.359D+00 0.524D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=7.26D-07 DE= 4.46D-11 OVMax= 9.57D-07 Cycle 7 Pass 1 IDiag 1: RMSU= 9.34D-09 CP: 1.00D+00 9.70D-01 5.33D-01 6.67D-01 7.97D-01 CP: 6.16D-01 E= -1706.29564644383 Delta-E= 0.000000000819 Rises=F Damp=F DIIS: error= 6.78D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 4 EnMin= -1706.29564644558 IErMin= 7 ErrMin= 6.78D-08 ErrMax= 6.78D-08 EMaxC= 1.00D-01 BMatC= 5.47D-13 BMatP= 4.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.808D-03 0.216D-02 0.631D-02 0.404D-01 0.177D+00 0.328D+00 Coeff-Com: 0.447D+00 Coeff: -0.808D-03 0.216D-02 0.631D-02 0.404D-01 0.177D+00 0.328D+00 Coeff: 0.447D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.10D-09 MaxDP=2.56D-07 DE= 8.19D-10 OVMax= 3.72D-07 SCF Done: E(RB+HF-LYP) = -1706.29564644 A.U. after 7 cycles Convg = 0.5101D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865521355084D+02 PE=-1.023204315472D+04 EE= 4.477920938741D+03 Leave Link 502 at Sun Nov 9 13:54:19 2008, MaxMem= 1009254400 cpu: 883.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031805D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882329D-01 Leave Link 801 at Sun Nov 9 13:54:19 2008, MaxMem= 1009254400 cpu: 7.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.98D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.13D+02 Max=1.45D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.84D+02 Max=2.86D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.17D+03 Max=9.57D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.37D+04 Max=3.45D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.88D+04 Max=5.21D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.22D+05 Max=1.33D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.89D+05 Max=2.41D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.26D+05 Max=1.17D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.65D+05 Max=3.10D+07 LinEq1: Iter= 10 NonCon= 21 RMS=9.00D+05 Max=1.05D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.83D+06 Max=4.82D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.13D+07 Max=1.04D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.35D+07 Max=2.44D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.65D+07 Max=3.68D+09 LinEq1: Iter= 15 NonCon= 21 RMS=8.11D+07 Max=1.13D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.11D+08 Max=2.31D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.03D+08 Max=3.77D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.38D+08 Max=8.55D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.39D+09 Max=1.35D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.52D+09 Max=4.43D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.98D+09 Max=7.66D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.14D+09 Max=3.79D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.65D+09 Max=6.49D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.10D+10 Max=1.28D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.92D+09 Max=9.18D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.22D+09 Max=2.62D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.27D+09 Max=1.50D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.05D+09 Max=1.48D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.44D+09 Max=3.47D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.35D+09 Max=2.19D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.50D+09 Max=1.73D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.50D+09 Max=8.61D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.16D+09 Max=7.69D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.15D+09 Max=8.99D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.44D+08 Max=7.83D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.57D+08 Max=9.80D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.88D+08 Max=5.91D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.96D+08 Max=2.01D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.12D+08 Max=2.06D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.39D+08 Max=2.68D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.94D+08 Max=2.03D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.53D+08 Max=1.31D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.73D+07 Max=6.24D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.78D+07 Max=6.46D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.94D+07 Max=3.71D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.70D+07 Max=2.66D+09 LinEq1: Iter= 47 NonCon= 18 RMS=1.96D+07 Max=1.95D+09 LinEq1: Iter= 48 NonCon= 17 RMS=1.45D+07 Max=1.24D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.16D+07 Max=1.27D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.09D+06 Max=5.13D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.83D+06 Max=4.14D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.79D+06 Max=3.21D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.80D+06 Max=3.81D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.20D+06 Max=1.16D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.28D+06 Max=7.60D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.58D+05 Max=4.81D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.88D+05 Max=2.18D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.22D+05 Max=1.37D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.39D+05 Max=8.94D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.22D+05 Max=7.44D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.71D+04 Max=3.05D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.80D+04 Max=2.30D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.96D+04 Max=1.88D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.61D+04 Max=1.35D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.53D+04 Max=1.91D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.69D+03 Max=7.23D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.11D+03 Max=4.88D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.18D+03 Max=3.07D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.14D+03 Max=2.55D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.22D+03 Max=1.13D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.43D+02 Max=5.66D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.68D+02 Max=5.32D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.48D+02 Max=2.21D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.64D+01 Max=5.14D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.57D+01 Max=1.85D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.29D+00 Max=8.05D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.56D+00 Max=2.22D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.70D+00 Max=1.07D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.53D-01 Max=3.91D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.70D-01 Max=1.59D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.52D-01 Max=8.32D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.53D-02 Max=2.59D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.60D-02 Max=1.28D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.17D-03 Max=8.76D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.09D-03 Max=2.91D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.13D-04 Max=5.88D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.64D-04 Max=3.05D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.32D-05 Max=5.57D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.58D-05 Max=1.60D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.01D-05 Max=5.93D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.00D-06 Max=2.91D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.33D-06 Max=7.63D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.77D-07 Max=4.27D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.93D-07 Max=1.35D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.01D-07 Max=4.64D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.76D-08 Max=2.98D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.58D-08 Max=9.89D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.19D-09 Max=4.14D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.33D-09 Max=2.16D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.05D-09 Max=5.61D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707292D+03 2 -0.798701D-01 0.410399D+03 3 -0.518764D-01 0.697549D-01 0.377533D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853827D+03 2 -0.121449D+00 0.452900D+03 3 -0.678810D-01 0.663589D-01 0.419282D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979614D+03 2 -0.165009D+00 0.483352D+03 3 -0.966375D-01 0.629595D-01 0.449306D+03 Isotropic polarizability for W= 0.072323 637.42 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152138D+04 2 -0.541701D+00 0.541493D+03 3 -0.343163D+00 0.518057D-01 0.506886D+03 Isotropic polarizability for W= 0.088645 856.59 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267933D+05 2 0.115102D+02 0.860939D+03 3 0.633843D+01 0.794669D-01 0.818737D+03 Isotropic polarizability for W= 0.123144 -8371.20 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196134D+03 2 0.261110D+01 0.252274D+04 3 0.117496D+01 0.681125D+00 0.191417D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644834D+03 2 0.258044D+01 -0.138740D+04 3 0.284275D-02 -0.141260D+01 -0.512387D+03 Isotropic polarizability for W= 0.154452 -848.21 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707292D+03-0.798701D-01-0.518764D-01 2-0.798701D-01 0.410399D+03 0.697549D-01 3-0.518764D-01 0.697549D-01 0.377533D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853827D+03-0.121449D+00-0.678810D-01 2-0.121449D+00 0.452900D+03 0.663589D-01 3-0.678810D-01 0.663589D-01 0.419282D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979614D+03-0.165009D+00-0.966375D-01 2-0.165009D+00 0.483352D+03 0.629595D-01 3-0.966375D-01 0.629595D-01 0.449306D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152138D+04-0.541701D+00-0.343163D+00 2-0.541701D+00 0.541493D+03 0.518057D-01 3-0.343163D+00 0.518057D-01 0.506886D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267933D+05 0.115102D+02 0.633843D+01 2 0.115102D+02 0.860939D+03 0.794669D-01 3 0.633843D+01 0.794669D-01 0.818737D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196134D+03 0.261110D+01 0.117496D+01 2 0.261110D+01 0.252274D+04 0.681125D+00 3 0.117496D+01 0.681125D+00 0.191417D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644834D+03 0.258044D+01 0.284275D-02 2 0.258044D+01-0.138740D+04-0.141260D+01 3 0.284275D-02-0.141260D+01-0.512387D+03 Leave Link 1002 at Sun Nov 9 15:16:11 2008, MaxMem= 1009254400 cpu: 235989.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37984 -10.26557 -10.26553 -10.24990 -10.24090 Alpha occ. eigenvalues -- -10.24088 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60143 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24224 -2.24223 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24027 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23895 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23853 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84017 -0.80083 -0.66787 Alpha occ. eigenvalues -- -0.66356 -0.56441 -0.51699 -0.50579 -0.46913 Alpha occ. eigenvalues -- -0.44383 -0.43231 -0.40200 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36447 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35392 Alpha occ. eigenvalues -- -0.35120 -0.35110 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32917 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31727 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29361 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08915 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00891 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05844 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09779 0.09938 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13682 0.15778 0.16215 0.16770 Alpha virt. eigenvalues -- 0.19889 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21767 0.23985 0.24624 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26114 0.27195 0.27485 0.28517 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30100 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34498 0.34794 0.35380 Alpha virt. eigenvalues -- 0.36588 0.37027 0.37685 0.38977 0.40923 Alpha virt. eigenvalues -- 0.42082 0.43031 0.44328 0.45500 0.47382 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55202 0.56759 0.56989 Alpha virt. eigenvalues -- 0.57156 0.57401 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67063 0.67368 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68721 0.71429 0.72308 0.72705 Alpha virt. eigenvalues -- 0.73495 0.74236 0.74253 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08749 1.08952 Alpha virt. eigenvalues -- 1.09592 1.12234 1.12378 1.12991 1.13205 Alpha virt. eigenvalues -- 1.13331 1.14218 1.19718 1.20959 1.21199 Alpha virt. eigenvalues -- 1.38349 1.45155 1.51883 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67171 1.82796 1.83370 2.60538 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658769 -0.008758 -0.001487 -0.001593 0.002794 0.089884 2 Ag -0.008758 18.957052 0.086089 0.085703 0.075604 -0.005519 3 Ag -0.001487 0.086089 18.628682 0.016833 0.051500 0.057886 4 Ag -0.001593 0.085703 0.016833 18.629531 0.051903 0.012731 5 Ag 0.002794 0.075604 0.051500 0.051903 18.628246 0.061004 6 Ag 0.089884 -0.005519 0.057886 0.012731 0.061004 18.632533 7 Ag 0.090146 -0.005413 0.012758 0.057708 0.060762 0.047971 8 Ag 0.089849 -0.005436 0.012757 0.057965 0.013085 0.017428 9 Ag 0.089870 -0.005643 0.057849 0.012714 0.013068 0.056950 10 Ag 0.002828 0.075972 0.051308 0.051604 0.018043 0.013089 11 N 0.055470 0.000022 0.000365 0.000376 -0.000586 -0.004413 12 C -0.002342 0.000002 -0.000060 -0.000124 0.000049 -0.002532 13 C -0.002335 0.000002 -0.000124 -0.000060 0.000047 0.002233 14 C -0.002410 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012404 -0.000001 -0.000022 -0.000298 0.000051 0.001940 16 C -0.002408 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012314 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003745 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002382 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090146 0.089849 0.089870 0.002828 0.055470 -0.002342 2 Ag -0.005413 -0.005436 -0.005643 0.075972 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057849 0.051308 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012714 0.051604 0.000376 -0.000124 5 Ag 0.060762 0.013085 0.013068 0.018043 -0.000586 0.000049 6 Ag 0.047971 0.017428 0.056950 0.013089 -0.004413 -0.002532 7 Ag 18.632000 0.056655 0.017359 0.013107 -0.004467 0.002284 8 Ag 0.056655 18.632292 0.048193 0.060836 -0.004321 0.002211 9 Ag 0.017359 0.048193 18.632803 0.060841 -0.004524 -0.002543 10 Ag 0.013107 0.060836 0.060841 18.627708 -0.000587 0.000047 11 N -0.004467 -0.004321 -0.004524 -0.000587 6.325397 0.462063 12 C 0.002284 0.002211 -0.002543 0.000047 0.462063 5.281102 13 C -0.002557 -0.002539 0.002287 0.000048 0.461992 -0.197073 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003245 -0.003281 0.001951 0.000047 -0.026624 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043329 -0.028775 17 H 0.001947 0.001921 -0.003221 0.000051 -0.026536 0.006380 18 C 0.000011 0.000009 0.000011 0.000000 -0.035025 -0.076338 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018060 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004174 13 14 15 16 17 18 1 Ag -0.002335 -0.002410 0.012404 -0.002408 0.012314 -0.003745 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002233 -0.000630 0.001940 0.000671 -0.003257 0.000009 7 Ag -0.002557 0.000664 -0.003245 -0.000635 0.001947 0.000011 8 Ag -0.002539 0.000681 -0.003281 -0.000621 0.001921 0.000009 9 Ag 0.002287 -0.000635 0.001951 0.000657 -0.003221 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000051 0.000000 11 N 0.461992 -0.043333 -0.026624 -0.043329 -0.026536 -0.035025 12 C -0.197073 0.452396 0.328396 -0.028775 0.006380 -0.076338 13 C 5.281369 -0.028783 0.006382 0.452493 0.328448 -0.076388 14 C -0.028783 5.089220 -0.050683 -0.057356 -0.000958 0.527754 15 H 0.006382 -0.050683 0.482291 -0.000958 -0.000069 0.004415 16 C 0.452493 -0.057356 -0.000958 5.089151 -0.050704 0.527773 17 H 0.328448 -0.000958 -0.000069 -0.050704 0.482056 0.004421 18 C -0.076388 0.527754 0.004415 0.527773 0.004421 5.005380 19 H 0.000806 0.312889 0.001972 0.004625 0.000004 -0.018147 20 H -0.018079 0.004625 0.000004 0.312879 0.001981 -0.018126 21 H 0.004182 -0.024622 -0.000068 -0.024618 -0.000069 0.324403 19 20 21 1 Ag 0.002386 0.002382 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018060 0.000807 0.004174 13 C 0.000806 -0.018079 0.004182 14 C 0.312889 0.004625 -0.024622 15 H 0.001972 0.000004 -0.000068 16 C 0.004625 0.312879 -0.024618 17 H 0.000004 0.001981 -0.000069 18 C -0.018147 -0.018126 0.324403 19 H 0.473478 -0.000076 -0.001647 20 H -0.000076 0.473505 -0.001648 21 H -0.001647 -0.001648 0.476899 Mulliken atomic charges: 1 1 Ag -0.084386 2 Ag -0.249674 3 Ag 0.025910 4 Ag 0.024978 5 Ag 0.024425 6 Ag 0.022174 7 Ag 0.023100 8 Ag 0.022471 9 Ag 0.022167 10 Ag 0.025100 11 N -0.118711 12 C -0.212065 13 C -0.212352 14 C -0.178838 15 H 0.245396 16 C -0.178864 17 H 0.245558 18 C -0.166415 19 H 0.238583 20 H 0.238557 21 H 0.242884 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084386 2 Ag -0.249674 3 Ag 0.025910 4 Ag 0.024978 5 Ag 0.024425 6 Ag 0.022174 7 Ag 0.023100 8 Ag 0.022471 9 Ag 0.022167 10 Ag 0.025100 11 N -0.118711 12 C 0.033332 13 C 0.033206 14 C 0.059745 15 H 0.000000 16 C 0.059693 17 H 0.000000 18 C 0.076469 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6235 Y= -0.0023 Z= -0.0010 Tot= 9.6235 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8964 YY= -226.3528 ZZ= -236.6857 XY= 0.0558 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0819 YY= -11.3745 ZZ= -21.7074 XY= 0.0558 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9372 YYY= 0.0322 ZZZ= 0.0583 XYY= 64.5191 XXY= -0.0260 XXZ= -0.0052 XZZ= 135.7791 YZZ= 0.0311 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.2866 YYYY= -2406.1516 ZZZZ= -2207.0672 XXXY= 1.1423 XXXZ= 0.8230 YYYX= -0.1289 YYYZ= -0.0373 ZZZX= -0.3239 ZZZY= -0.2147 XXYY= -2540.2517 XXZZ= -3001.1714 YYZZ= -782.6883 XXYZ= 1.2823 YYXZ= -0.0290 ZZXY= -0.1559 N-N= 3.261274434029D+03 E-N=-1.023204315062D+04 KE= 7.865521355084D+02 Exact polarizability: 707.292 -0.080 410.399 -0.052 0.070 377.533 Approx polarizability:1512.994 -0.1331091.849 -0.054 0.1821004.308 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Nov 9 15:16:13 2008, MaxMem= 1009254400 cpu: 37.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 17 IXYZ=1 IStep= 2. Leave Link 106 at Sun Nov 9 15:16:14 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2797432854 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Nov 9 15:16:14 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sun Nov 9 15:16:22 2008, MaxMem= 1009254400 cpu: 330.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Nov 9 15:16:22 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Nov 9 15:16:23 2008, MaxMem= 1009254400 cpu: 14.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564616968 DIIS: error= 1.77D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564616968 IErMin= 1 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 8.11D-08 BMatP= 8.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=1.21D-04 OVMax= 8.73D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 2.75D-06 CP: 1.00D+00 E= -1706.29564625273 Delta-E= -0.000000083048 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564625273 IErMin= 1 ErrMin= 1.77D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 8.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D+00 0.647D+00 Coeff: 0.353D+00 0.647D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=1.46D-04 DE=-8.30D-08 OVMax= 1.35D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 8.45D-01 E= -1706.29564627109 Delta-E= -0.000000018361 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564627109 IErMin= 3 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 3.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01 0.415D+00 0.567D+00 Coeff: 0.185D-01 0.415D+00 0.567D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.47D-07 MaxDP=5.61D-05 DE=-1.84D-08 OVMax= 6.51D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 1.00D+00 9.14D-01 5.40D-01 E= -1706.29564629066 Delta-E= -0.000000019574 Rises=F Damp=F DIIS: error= 3.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564629066 IErMin= 4 ErrMin= 3.16D-06 ErrMax= 3.16D-06 EMaxC= 1.00D-01 BMatC= 7.76D-10 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-02 0.233D+00 0.344D+00 0.420D+00 Coeff: 0.305D-02 0.233D+00 0.344D+00 0.420D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=7.87D-06 DE=-1.96D-08 OVMax= 1.54D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 9.13D-01 5.90D-01 4.65D-01 E= -1706.29564628825 Delta-E= 0.000000002416 Rises=F Damp=F DIIS: error= 5.85D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.29564629066 IErMin= 5 ErrMin= 5.85D-07 ErrMax= 5.85D-07 EMaxC= 1.00D-01 BMatC= 7.84D-11 BMatP= 7.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.852D-01 0.134D+00 0.251D+00 0.530D+00 Coeff: -0.112D-02 0.852D-01 0.134D+00 0.251D+00 0.530D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.93D-08 MaxDP=3.47D-06 DE= 2.42D-09 OVMax= 8.20D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.05D-08 CP: 1.00D+00 9.14D-01 5.81D-01 6.02D-01 4.21D-01 E= -1706.29564628973 Delta-E= -0.000000001487 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -1706.29564629066 IErMin= 6 ErrMin= 3.33D-07 ErrMax= 3.33D-07 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 7.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-02 0.125D-01 0.251D-01 0.899D-01 0.393D+00 0.482D+00 Coeff: -0.159D-02 0.125D-01 0.251D-01 0.899D-01 0.393D+00 0.482D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.45D-08 MaxDP=1.63D-06 DE=-1.49D-09 OVMax= 3.48D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.00D+00 9.13D-01 5.84D-01 5.56D-01 6.69D-01 CP: 5.33D-01 E= -1706.29564628881 Delta-E= 0.000000000927 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 4 EnMin= -1706.29564629066 IErMin= 7 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 2.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-03 0.406D-03 0.396D-02 0.324D-01 0.190D+00 0.293D+00 Coeff-Com: 0.481D+00 Coeff: -0.889D-03 0.406D-03 0.396D-02 0.324D-01 0.190D+00 0.293D+00 Coeff: 0.481D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.13D-09 MaxDP=4.30D-07 DE= 9.27D-10 OVMax= 7.03D-07 SCF Done: E(RB+HF-LYP) = -1706.29564629 A.U. after 7 cycles Convg = 0.9135D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865526108246D+02 PE=-1.023205375465D+04 EE= 4.477925754252D+03 Leave Link 502 at Sun Nov 9 15:16:48 2008, MaxMem= 1009254400 cpu: 1018.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12032305D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882265D-01 Leave Link 801 at Sun Nov 9 15:16:48 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.13D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.90D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.26D+03 Max=9.62D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.41D+04 Max=3.51D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.94D+04 Max=5.16D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.20D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.63D+05 Max=3.05D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.91D+05 Max=1.04D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.81D+06 Max=4.76D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.04D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.34D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.63D+07 Max=3.67D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.87D+07 Max=1.09D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.09D+08 Max=2.26D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.30D+08 Max=4.35D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.56D+08 Max=8.40D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.47D+09 Max=1.52D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.72D+09 Max=5.05D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.96D+09 Max=7.68D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.11D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.60D+09 Max=6.45D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.12D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.18D+09 Max=2.66D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.23D+09 Max=1.48D+11 LinEq1: Iter= 28 NonCon= 20 RMS=2.04D+09 Max=1.44D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.34D+09 Max=3.31D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.29D+09 Max=2.21D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.46D+09 Max=1.73D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.49D+09 Max=8.58D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.64D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.15D+09 Max=8.92D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.39D+08 Max=7.79D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.52D+08 Max=9.73D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.83D+08 Max=5.88D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.94D+08 Max=1.98D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.17D+08 Max=2.13D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.40D+08 Max=2.68D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.93D+08 Max=2.08D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.54D+08 Max=1.30D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.75D+07 Max=6.14D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.83D+07 Max=6.60D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.98D+07 Max=3.93D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.74D+07 Max=2.73D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.03D+07 Max=1.98D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.44D+07 Max=1.22D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.15D+07 Max=1.27D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.09D+06 Max=5.09D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.88D+06 Max=3.96D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.90D+06 Max=3.18D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.83D+06 Max=3.74D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.19D+06 Max=1.16D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.27D+06 Max=7.61D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.44D+05 Max=4.80D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.82D+05 Max=2.18D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.18D+05 Max=1.42D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.38D+05 Max=8.90D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.21D+05 Max=7.27D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.69D+04 Max=2.91D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.73D+04 Max=2.24D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.00D+04 Max=2.22D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.68D+04 Max=1.51D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.72D+04 Max=2.19D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.02D+04 Max=6.41D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.21D+03 Max=3.92D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.18D+03 Max=3.11D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.13D+03 Max=2.53D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.21D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.38D+02 Max=5.65D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.66D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.19D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.58D+01 Max=5.11D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.53D+01 Max=1.83D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.11D+00 Max=7.95D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.39D+00 Max=2.09D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.67D+00 Max=1.05D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.43D-01 Max=3.84D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.69D-01 Max=1.56D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.50D-01 Max=8.25D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.45D-02 Max=2.59D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.55D-02 Max=1.15D+00 LinEq1: Iter= 84 NonCon= 9 RMS=8.83D-03 Max=8.26D-01 LinEq1: Iter= 85 NonCon= 6 RMS=2.97D-03 Max=2.93D-01 LinEq1: Iter= 86 NonCon= 6 RMS=7.93D-04 Max=5.95D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.65D-04 Max=3.09D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.27D-05 Max=5.52D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.56D-05 Max=1.58D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.02D-05 Max=5.88D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.05D-06 Max=2.95D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.34D-06 Max=7.72D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.86D-07 Max=4.33D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.94D-07 Max=1.32D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.01D-07 Max=4.70D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.80D-08 Max=3.02D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.60D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.26D-09 Max=4.21D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.39D-09 Max=2.15D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707303D+03 2 -0.766881D-01 0.410391D+03 3 -0.518493D-01 0.697449D-01 0.377531D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853839D+03 2 -0.116800D+00 0.452891D+03 3 -0.678273D-01 0.663504D-01 0.419279D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979628D+03 2 -0.158553D+00 0.483343D+03 3 -0.965762D-01 0.629522D-01 0.449303D+03 Isotropic polarizability for W= 0.072323 637.43 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152144D+04 2 -0.524666D+00 0.541484D+03 3 -0.343030D+00 0.517955D-01 0.506882D+03 Isotropic polarizability for W= 0.088645 856.60 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268047D+05 2 0.111367D+02 0.860922D+03 3 0.633684D+01 0.796099D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8375.01 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196192D+03 2 0.264122D+01 0.252245D+04 3 0.117490D+01 0.682569D+00 0.191393D+04 Isotropic polarizability for W= 0.140195 1413.39 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644925D+03 2 0.266744D+01 -0.138801D+04 3 0.426857D-02 -0.141269D+01 -0.513001D+03 Isotropic polarizability for W= 0.154452 -848.65 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707303D+03-0.766881D-01-0.518493D-01 2-0.766881D-01 0.410391D+03 0.697449D-01 3-0.518493D-01 0.697449D-01 0.377531D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853839D+03-0.116800D+00-0.678273D-01 2-0.116800D+00 0.452891D+03 0.663504D-01 3-0.678273D-01 0.663504D-01 0.419279D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979628D+03-0.158553D+00-0.965762D-01 2-0.158553D+00 0.483343D+03 0.629522D-01 3-0.965762D-01 0.629522D-01 0.449303D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152144D+04-0.524666D+00-0.343030D+00 2-0.524666D+00 0.541484D+03 0.517955D-01 3-0.343030D+00 0.517955D-01 0.506882D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268047D+05 0.111367D+02 0.633684D+01 2 0.111367D+02 0.860922D+03 0.796099D-01 3 0.633684D+01 0.796099D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196192D+03 0.264122D+01 0.117490D+01 2 0.264122D+01 0.252245D+04 0.682569D+00 3 0.117490D+01 0.682569D+00 0.191393D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644925D+03 0.266744D+01 0.426857D-02 2 0.266744D+01-0.138801D+04-0.141269D+01 3 0.426857D-02-0.141269D+01-0.513001D+03 Leave Link 1002 at Sun Nov 9 16:34:41 2008, MaxMem= 1009254400 cpu: 223366.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37981 -10.26555 -10.26550 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57531 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98557 -0.84017 -0.80083 -0.66790 Alpha occ. eigenvalues -- -0.66354 -0.56443 -0.51696 -0.50579 -0.46914 Alpha occ. eigenvalues -- -0.44384 -0.43230 -0.40199 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36192 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33243 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29909 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03537 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07624 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09590 0.09779 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13655 0.13682 0.15778 0.16214 0.16773 Alpha virt. eigenvalues -- 0.19886 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21770 0.23988 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26112 0.27195 0.27484 0.28523 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30098 0.30797 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32974 0.34497 0.34794 0.35375 Alpha virt. eigenvalues -- 0.36587 0.37026 0.37685 0.38978 0.40923 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44337 0.45500 0.47380 Alpha virt. eigenvalues -- 0.53073 0.54772 0.55198 0.56761 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57994 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62722 0.63450 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76638 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82920 0.86140 Alpha virt. eigenvalues -- 0.88184 0.89606 0.89609 0.90360 0.92014 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94879 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04123 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06546 1.08507 1.08754 1.08957 Alpha virt. eigenvalues -- 1.09592 1.12232 1.12380 1.12990 1.13214 Alpha virt. eigenvalues -- 1.13331 1.14225 1.19724 1.20959 1.21201 Alpha virt. eigenvalues -- 1.38342 1.45151 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67157 1.82796 1.83370 2.60540 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42038 3.92848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658815 -0.008756 -0.001489 -0.001597 0.002794 0.089883 2 Ag -0.008756 18.957048 0.086081 0.085712 0.075604 -0.005521 3 Ag -0.001489 0.086081 18.628678 0.016832 0.051501 0.057890 4 Ag -0.001597 0.085712 0.016832 18.629527 0.051902 0.012731 5 Ag 0.002794 0.075604 0.051501 0.051902 18.628243 0.061007 6 Ag 0.089883 -0.005521 0.057890 0.012731 0.061007 18.632531 7 Ag 0.090147 -0.005412 0.012759 0.057707 0.060762 0.047969 8 Ag 0.089849 -0.005436 0.012759 0.057965 0.013085 0.017426 9 Ag 0.089870 -0.005646 0.057853 0.012714 0.013068 0.056950 10 Ag 0.002828 0.075972 0.051309 0.051603 0.018042 0.013090 11 N 0.055466 0.000022 0.000365 0.000376 -0.000586 -0.004414 12 C -0.002345 0.000002 -0.000060 -0.000124 0.000049 -0.002535 13 C -0.002348 0.000002 -0.000124 -0.000060 0.000047 0.002234 14 C -0.002414 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002399 0.000000 0.000062 0.000000 -0.000022 0.000669 17 H 0.012321 -0.000001 -0.000295 -0.000022 0.000048 -0.003255 18 C -0.003747 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002387 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002382 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000368 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090147 0.089849 0.089870 0.002828 0.055466 -0.002345 2 Ag -0.005412 -0.005436 -0.005646 0.075972 0.000022 0.000002 3 Ag 0.012759 0.012759 0.057853 0.051309 0.000365 -0.000060 4 Ag 0.057707 0.057965 0.012714 0.051603 0.000376 -0.000124 5 Ag 0.060762 0.013085 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047969 0.017426 0.056950 0.013090 -0.004414 -0.002535 7 Ag 18.631999 0.056651 0.017357 0.013106 -0.004465 0.002288 8 Ag 0.056651 18.632291 0.048191 0.060836 -0.004319 0.002215 9 Ag 0.017357 0.048191 18.632802 0.060843 -0.004525 -0.002547 10 Ag 0.013106 0.060836 0.060843 18.627704 -0.000587 0.000047 11 N -0.004465 -0.004319 -0.004525 -0.000587 6.325428 0.462005 12 C 0.002288 0.002215 -0.002547 0.000047 0.462005 5.281232 13 C -0.002561 -0.002543 0.002288 0.000048 0.462115 -0.197154 14 C 0.000665 0.000682 -0.000636 -0.000021 -0.043328 0.452397 15 H -0.003247 -0.003283 0.001951 0.000047 -0.026621 0.328403 16 C -0.000633 -0.000620 0.000656 -0.000022 -0.043343 -0.028779 17 H 0.001949 0.001923 -0.003220 0.000052 -0.026625 0.006403 18 C 0.000011 0.000008 0.000011 0.000000 -0.035031 -0.076333 19 H -0.000293 -0.000291 0.000152 0.000001 0.003476 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003478 0.000808 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002348 -0.002414 0.012403 -0.002399 0.012321 -0.003747 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002234 -0.000630 0.001941 0.000669 -0.003255 0.000010 7 Ag -0.002561 0.000665 -0.003247 -0.000633 0.001949 0.000011 8 Ag -0.002543 0.000682 -0.003283 -0.000620 0.001923 0.000008 9 Ag 0.002288 -0.000636 0.001951 0.000656 -0.003220 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462115 -0.043328 -0.026621 -0.043343 -0.026625 -0.035031 12 C -0.197154 0.452397 0.328403 -0.028779 0.006403 -0.076333 13 C 5.281396 -0.028780 0.006389 0.452519 0.328391 -0.076326 14 C -0.028780 5.089194 -0.050691 -0.057347 -0.000960 0.527749 15 H 0.006389 -0.050691 0.482284 -0.000960 -0.000069 0.004415 16 C 0.452519 -0.057347 -0.000960 5.089055 -0.050624 0.527784 17 H 0.328391 -0.000960 -0.000069 -0.050624 0.481990 0.004412 18 C -0.076326 0.527749 0.004415 0.527784 0.004412 5.005339 19 H 0.000807 0.312893 0.001972 0.004624 0.000004 -0.018145 20 H -0.018043 0.004623 0.000004 0.312854 0.001981 -0.018135 21 H 0.004176 -0.024614 -0.000068 -0.024622 -0.000069 0.324395 19 20 21 1 Ag 0.002387 0.002382 0.000368 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003476 0.003478 -0.000182 12 C -0.018058 0.000808 0.004175 13 C 0.000807 -0.018043 0.004176 14 C 0.312893 0.004623 -0.024614 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312854 -0.024622 17 H 0.000004 0.001981 -0.000069 18 C -0.018145 -0.018135 0.324395 19 H 0.473480 -0.000076 -0.001647 20 H -0.000076 0.473501 -0.001648 21 H -0.001647 -0.001648 0.476903 Mulliken atomic charges: 1 1 Ag -0.084415 2 Ag -0.249670 3 Ag 0.025914 4 Ag 0.024982 5 Ag 0.024428 6 Ag 0.022180 7 Ag 0.023104 8 Ag 0.022475 9 Ag 0.022173 10 Ag 0.025102 11 N -0.118706 12 C -0.212091 13 C -0.212474 14 C -0.178823 15 H 0.245399 16 C -0.178854 17 H 0.245666 18 C -0.166414 19 H 0.238574 20 H 0.238560 21 H 0.242888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084415 2 Ag -0.249670 3 Ag 0.025914 4 Ag 0.024982 5 Ag 0.024428 6 Ag 0.022180 7 Ag 0.023104 8 Ag 0.022475 9 Ag 0.022173 10 Ag 0.025102 11 N -0.118706 12 C 0.033308 13 C 0.033192 14 C 0.059751 15 H 0.000000 16 C 0.059707 17 H 0.000000 18 C 0.076474 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6223 Y= -0.0019 Z= -0.0010 Tot= 9.6223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9015 YY= -226.3551 ZZ= -236.6850 XY= 0.0523 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0791 YY= -11.3746 ZZ= -21.7045 XY= 0.0523 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9053 YYY= 0.0389 ZZZ= 0.0583 XYY= 64.5377 XXY= -0.0058 XXZ= -0.0052 XZZ= 135.7777 YZZ= 0.0299 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.2660 YYYY= -2406.1572 ZZZZ= -2207.0615 XXXY= 1.0198 XXXZ= 0.8228 YYYX= -0.1648 YYYZ= -0.0373 ZZZX= -0.3238 ZZZY= -0.2146 XXYY= -2540.3552 XXZZ= -3001.1528 YYZZ= -782.6821 XXYZ= 1.2821 YYXZ= -0.0291 ZZXY= -0.1471 N-N= 3.261279743285D+03 E-N=-1.023205375582D+04 KE= 7.865526108246D+02 Exact polarizability: 707.303 -0.077 410.391 -0.052 0.070 377.531 Approx polarizability:1513.013 -0.1181091.837 -0.054 0.1821004.303 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Nov 9 16:34:45 2008, MaxMem= 1009254400 cpu: 40.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 17 IXYZ=2 IStep= 1. Leave Link 106 at Sun Nov 9 16:34:45 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2692662853 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Nov 9 16:34:46 2008, MaxMem= 1009254400 cpu: 7.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sun Nov 9 16:34:54 2008, MaxMem= 1009254400 cpu: 294.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Nov 9 16:34:54 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Nov 9 16:34:55 2008, MaxMem= 1009254400 cpu: 14.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564612914 DIIS: error= 1.77D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564612914 IErMin= 1 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 8.10D-08 BMatP= 8.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=1.21D-04 OVMax= 8.69D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 2.75D-06 CP: 1.00D+00 E= -1706.29564621201 Delta-E= -0.000000082870 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564621201 IErMin= 1 ErrMin= 1.77D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 8.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D+00 0.647D+00 Coeff: 0.353D+00 0.647D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=1.46D-04 DE=-8.29D-08 OVMax= 1.35D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 8.44D-01 E= -1706.29564623030 Delta-E= -0.000000018293 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564623030 IErMin= 3 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 3.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-01 0.415D+00 0.567D+00 Coeff: 0.184D-01 0.415D+00 0.567D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.49D-07 MaxDP=5.61D-05 DE=-1.83D-08 OVMax= 6.52D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.92D-07 CP: 1.00D+00 9.14D-01 5.39D-01 E= -1706.29564624980 Delta-E= -0.000000019491 Rises=F Damp=F DIIS: error= 3.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564624980 IErMin= 4 ErrMin= 3.16D-06 ErrMax= 3.16D-06 EMaxC= 1.00D-01 BMatC= 7.82D-10 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-02 0.233D+00 0.344D+00 0.419D+00 Coeff: 0.300D-02 0.233D+00 0.344D+00 0.419D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=7.87D-06 DE=-1.95D-08 OVMax= 1.56D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 9.13D-01 5.91D-01 4.60D-01 E= -1706.29564625438 Delta-E= -0.000000004589 Rises=F Damp=F DIIS: error= 5.74D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564625438 IErMin= 5 ErrMin= 5.74D-07 ErrMax= 5.74D-07 EMaxC= 1.00D-01 BMatC= 7.90D-11 BMatP= 7.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.858D-01 0.135D+00 0.251D+00 0.529D+00 Coeff: -0.114D-02 0.858D-01 0.135D+00 0.251D+00 0.529D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=3.58D-06 DE=-4.59D-09 OVMax= 8.20D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.05D-08 CP: 1.00D+00 9.14D-01 5.81D-01 6.00D-01 4.20D-01 E= -1706.29564625305 Delta-E= 0.000000001337 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564625438 IErMin= 6 ErrMin= 3.23D-07 ErrMax= 3.23D-07 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 7.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-02 0.125D-01 0.252D-01 0.896D-01 0.391D+00 0.483D+00 Coeff: -0.159D-02 0.125D-01 0.252D-01 0.896D-01 0.391D+00 0.483D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.47D-08 MaxDP=1.66D-06 DE= 1.34D-09 OVMax= 3.46D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 9.13D-01 5.84D-01 5.53D-01 6.67D-01 CP: 5.35D-01 E= -1706.29564625405 Delta-E= -0.000000001007 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1706.29564625438 IErMin= 7 ErrMin= 1.30D-07 ErrMax= 1.30D-07 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 2.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-03 0.410D-03 0.398D-02 0.322D-01 0.189D+00 0.294D+00 Coeff-Com: 0.481D+00 Coeff: -0.890D-03 0.410D-03 0.398D-02 0.322D-01 0.189D+00 0.294D+00 Coeff: 0.481D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.14D-09 MaxDP=4.31D-07 DE=-1.01D-09 OVMax= 7.01D-07 SCF Done: E(RB+HF-LYP) = -1706.29564625 A.U. after 7 cycles Convg = 0.9141D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865503284660D+02 PE=-1.023203135016D+04 EE= 4.477916109151D+03 Leave Link 502 at Sun Nov 9 16:35:17 2008, MaxMem= 1009254400 cpu: 903.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031460D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44883466D-01 Leave Link 801 at Sun Nov 9 16:35:17 2008, MaxMem= 1009254400 cpu: 7.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.91D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.28D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.39D+04 Max=3.48D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.92D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.43D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.18D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.63D+05 Max=3.06D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.89D+05 Max=1.03D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.79D+06 Max=4.76D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.32D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.61D+07 Max=3.65D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.79D+07 Max=1.07D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.24D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.34D+08 Max=4.48D+10 LinEq1: Iter= 18 NonCon= 21 RMS=7.66D+08 Max=8.33D+10 LinEq1: Iter= 19 NonCon= 21 RMS=9.95D+08 Max=6.32D+10 LinEq1: Iter= 20 NonCon= 21 RMS=1.42D+09 Max=1.38D+11 LinEq1: Iter= 21 NonCon= 21 RMS=4.18D+09 Max=6.88D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.05D+09 Max=3.69D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.59D+09 Max=6.40D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.12D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.09D+09 Max=2.45D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.05D+09 Max=1.43D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.04D+09 Max=1.24D+11 LinEq1: Iter= 29 NonCon= 19 RMS=1.77D+09 Max=2.38D+11 LinEq1: Iter= 30 NonCon= 19 RMS=1.81D+09 Max=1.74D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.20D+09 Max=1.71D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.44D+09 Max=9.67D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.56D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.13D+09 Max=8.84D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.34D+08 Max=7.42D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.25D+08 Max=9.14D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.76D+08 Max=5.66D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.93D+08 Max=1.69D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.22D+08 Max=2.21D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.41D+08 Max=2.71D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.97D+08 Max=2.06D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.55D+08 Max=1.24D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.75D+07 Max=6.10D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.90D+07 Max=6.75D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.95D+07 Max=3.78D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.71D+07 Max=2.65D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.02D+07 Max=2.01D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.44D+07 Max=1.27D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.14D+07 Max=1.23D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.11D+06 Max=5.17D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.82D+06 Max=4.27D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.10D+06 Max=3.08D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.90D+06 Max=3.88D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.24D+06 Max=1.18D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.30D+06 Max=7.84D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.61D+05 Max=4.92D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.90D+05 Max=2.19D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.17D+05 Max=1.50D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.39D+05 Max=8.84D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.23D+05 Max=7.62D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.66D+04 Max=3.05D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.69D+04 Max=2.19D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.00D+04 Max=2.00D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.69D+04 Max=1.40D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.54D+04 Max=1.94D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.67D+03 Max=6.86D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.08D+03 Max=4.65D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.13D+03 Max=3.16D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.14D+03 Max=2.52D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.21D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.39D+02 Max=5.66D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.65D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.20D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.59D+01 Max=5.13D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.51D+01 Max=1.81D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.10D+00 Max=8.00D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.39D+00 Max=1.70D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.49D+00 Max=1.03D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.34D-01 Max=3.78D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.70D-01 Max=1.61D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.52D-01 Max=8.27D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.65D-02 Max=3.27D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.68D-02 Max=1.51D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.79D-03 Max=9.29D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.27D-03 Max=2.69D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.29D-04 Max=5.90D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.69D-04 Max=3.21D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.35D-05 Max=5.61D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.57D-05 Max=1.60D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.01D-05 Max=5.93D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.02D-06 Max=2.93D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.33D-06 Max=7.58D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.85D-07 Max=4.32D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.84D-07 Max=1.23D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.67D-08 Max=4.70D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.71D-08 Max=3.02D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.58D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.26D-09 Max=4.14D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.38D-09 Max=2.11D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.63D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707320D+03 2 -0.798232D-01 0.410412D+03 3 -0.518725D-01 0.697881D-01 0.377533D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853866D+03 2 -0.117639D+00 0.452912D+03 3 -0.678680D-01 0.663931D-01 0.419281D+03 Isotropic polarizability for W= 0.058042 575.35 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979675D+03 2 -0.155856D+00 0.483364D+03 3 -0.966142D-01 0.629921D-01 0.449305D+03 Isotropic polarizability for W= 0.072323 637.45 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152173D+04 2 -0.496746D+00 0.541505D+03 3 -0.343181D+00 0.518169D-01 0.506884D+03 Isotropic polarizability for W= 0.088645 856.71 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267965D+05 2 0.107880D+02 0.860952D+03 3 0.633537D+01 0.797287D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8372.28 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196199D+03 2 0.255796D+01 0.252355D+04 3 0.117455D+01 0.684189D+00 0.191400D+04 Isotropic polarizability for W= 0.140195 1413.78 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644948D+03 2 0.259432D+01 -0.138667D+04 3 0.372467D-02 -0.141081D+01 -0.512951D+03 Isotropic polarizability for W= 0.154452 -848.19 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707320D+03-0.798232D-01-0.518725D-01 2-0.798232D-01 0.410412D+03 0.697881D-01 3-0.518725D-01 0.697881D-01 0.377533D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853866D+03-0.117639D+00-0.678680D-01 2-0.117639D+00 0.452912D+03 0.663931D-01 3-0.678680D-01 0.663931D-01 0.419281D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979675D+03-0.155856D+00-0.966142D-01 2-0.155856D+00 0.483364D+03 0.629921D-01 3-0.966142D-01 0.629921D-01 0.449305D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152173D+04-0.496746D+00-0.343181D+00 2-0.496746D+00 0.541505D+03 0.518169D-01 3-0.343181D+00 0.518169D-01 0.506884D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267965D+05 0.107880D+02 0.633537D+01 2 0.107880D+02 0.860952D+03 0.797287D-01 3 0.633537D+01 0.797287D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196199D+03 0.255796D+01 0.117455D+01 2 0.255796D+01 0.252355D+04 0.684189D+00 3 0.117455D+01 0.684189D+00 0.191400D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644948D+03 0.259432D+01 0.372467D-02 2 0.259432D+01-0.138667D+04-0.141081D+01 3 0.372467D-02-0.141081D+01-0.512951D+03 Leave Link 1002 at Sun Nov 9 17:59:06 2008, MaxMem= 1009254400 cpu: 242482.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37984 -10.26565 -10.26557 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24224 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80080 -0.66784 Alpha occ. eigenvalues -- -0.66352 -0.56435 -0.51698 -0.50572 -0.46907 Alpha occ. eigenvalues -- -0.44383 -0.43231 -0.40195 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32917 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00891 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03535 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07622 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13646 0.13681 0.15778 0.16214 0.16760 Alpha virt. eigenvalues -- 0.19884 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21759 0.23980 0.24624 0.25630 Alpha virt. eigenvalues -- 0.25763 0.26110 0.27195 0.27484 0.28501 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30096 0.30794 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35383 Alpha virt. eigenvalues -- 0.36586 0.37031 0.37684 0.38981 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44330 0.45500 0.47383 Alpha virt. eigenvalues -- 0.53072 0.54771 0.55199 0.56759 0.56989 Alpha virt. eigenvalues -- 0.57156 0.57400 0.57995 0.58717 0.58771 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63453 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67369 0.67414 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76641 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82917 0.86140 Alpha virt. eigenvalues -- 0.88182 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08740 1.08936 Alpha virt. eigenvalues -- 1.09592 1.12234 1.12377 1.12991 1.13185 Alpha virt. eigenvalues -- 1.13331 1.14209 1.19696 1.20959 1.21184 Alpha virt. eigenvalues -- 1.38335 1.45152 1.51883 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67174 1.82796 1.83369 2.60542 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42042 3.92857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658785 -0.008757 -0.001493 -0.001591 0.002794 0.089881 2 Ag -0.008757 18.957050 0.086098 0.085707 0.075601 -0.005516 3 Ag -0.001493 0.086098 18.628686 0.016833 0.051500 0.057886 4 Ag -0.001591 0.085707 0.016833 18.629521 0.051899 0.012733 5 Ag 0.002794 0.075601 0.051500 0.051899 18.628240 0.061007 6 Ag 0.089881 -0.005516 0.057886 0.012733 0.061007 18.632516 7 Ag 0.090144 -0.005420 0.012757 0.057709 0.060764 0.047972 8 Ag 0.089847 -0.005443 0.012756 0.057966 0.013087 0.017428 9 Ag 0.089867 -0.005641 0.057849 0.012716 0.013069 0.056940 10 Ag 0.002829 0.075969 0.051308 0.051601 0.018042 0.013090 11 N 0.055472 0.000022 0.000365 0.000376 -0.000587 -0.004410 12 C -0.002359 0.000002 -0.000060 -0.000124 0.000049 -0.002532 13 C -0.002331 0.000002 -0.000124 -0.000060 0.000047 0.002227 14 C -0.002410 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000022 -0.000298 0.000051 0.001940 16 C -0.002412 0.000000 0.000062 0.000000 -0.000022 0.000672 17 H 0.012346 -0.000001 -0.000296 -0.000022 0.000048 -0.003259 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002379 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090144 0.089847 0.089867 0.002829 0.055472 -0.002359 2 Ag -0.005420 -0.005443 -0.005641 0.075969 0.000022 0.000002 3 Ag 0.012757 0.012756 0.057849 0.051308 0.000365 -0.000060 4 Ag 0.057709 0.057966 0.012716 0.051601 0.000376 -0.000124 5 Ag 0.060764 0.013087 0.013069 0.018042 -0.000587 0.000049 6 Ag 0.047972 0.017428 0.056940 0.013090 -0.004410 -0.002532 7 Ag 18.632016 0.056663 0.017359 0.013109 -0.004474 0.002287 8 Ag 0.056663 18.632308 0.048194 0.060838 -0.004328 0.002213 9 Ag 0.017359 0.048194 18.632787 0.060843 -0.004520 -0.002544 10 Ag 0.013109 0.060838 0.060843 18.627701 -0.000588 0.000047 11 N -0.004474 -0.004328 -0.004520 -0.000588 6.325481 0.462013 12 C 0.002287 0.002213 -0.002544 0.000047 0.462013 5.281184 13 C -0.002553 -0.002536 0.002282 0.000048 0.461969 -0.197041 14 C 0.000663 0.000680 -0.000635 -0.000021 -0.043338 0.452395 15 H -0.003244 -0.003280 0.001950 0.000047 -0.026620 0.328389 16 C -0.000636 -0.000623 0.000658 -0.000022 -0.043312 -0.028797 17 H 0.001952 0.001926 -0.003223 0.000052 -0.026602 0.006370 18 C 0.000012 0.000009 0.000010 0.000000 -0.035028 -0.076322 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018059 20 H 0.000152 0.000149 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004174 13 14 15 16 17 18 1 Ag -0.002331 -0.002410 0.012403 -0.002412 0.012346 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000296 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002227 -0.000630 0.001940 0.000672 -0.003259 0.000009 7 Ag -0.002553 0.000663 -0.003244 -0.000636 0.001952 0.000012 8 Ag -0.002536 0.000680 -0.003280 -0.000623 0.001926 0.000009 9 Ag 0.002282 -0.000635 0.001950 0.000658 -0.003223 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.461969 -0.043338 -0.026620 -0.043312 -0.026602 -0.035028 12 C -0.197041 0.452395 0.328389 -0.028797 0.006370 -0.076322 13 C 5.281180 -0.028779 0.006380 0.452337 0.328410 -0.076366 14 C -0.028779 5.089221 -0.050681 -0.057363 -0.000957 0.527752 15 H 0.006380 -0.050681 0.482291 -0.000957 -0.000069 0.004414 16 C 0.452337 -0.057363 -0.000957 5.089242 -0.050733 0.527720 17 H 0.328410 -0.000957 -0.000069 -0.050733 0.482689 0.004421 18 C -0.076366 0.527752 0.004414 0.527720 0.004421 5.005468 19 H 0.000807 0.312891 0.001972 0.004624 0.000004 -0.018148 20 H -0.018071 0.004625 0.000004 0.312908 0.001964 -0.018146 21 H 0.004177 -0.024621 -0.000068 -0.024604 -0.000068 0.324386 19 20 21 1 Ag 0.002386 0.002379 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000149 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018059 0.000807 0.004174 13 C 0.000807 -0.018071 0.004177 14 C 0.312891 0.004625 -0.024621 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312908 -0.024604 17 H 0.000004 0.001964 -0.000068 18 C -0.018148 -0.018146 0.324386 19 H 0.473475 -0.000076 -0.001648 20 H -0.000076 0.473478 -0.001647 21 H -0.001648 -0.001647 0.476900 Mulliken atomic charges: 1 1 Ag -0.084400 2 Ag -0.249671 3 Ag 0.025906 4 Ag 0.024985 5 Ag 0.024431 6 Ag 0.022198 7 Ag 0.023077 8 Ag 0.022449 9 Ag 0.022191 10 Ag 0.025105 11 N -0.118665 12 C -0.212094 13 C -0.212006 14 C -0.178833 15 H 0.245401 16 C -0.178744 17 H 0.245049 18 C -0.166442 19 H 0.238587 20 H 0.238586 21 H 0.242890 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084400 2 Ag -0.249671 3 Ag 0.025906 4 Ag 0.024985 5 Ag 0.024431 6 Ag 0.022198 7 Ag 0.023077 8 Ag 0.022449 9 Ag 0.022191 10 Ag 0.025105 11 N -0.118665 12 C 0.033308 13 C 0.033044 14 C 0.059754 15 H 0.000000 16 C 0.059842 17 H 0.000000 18 C 0.076448 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6228 Y= -0.0016 Z= -0.0010 Tot= 9.6229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8978 YY= -226.3546 ZZ= -236.6867 XY= 0.0509 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0819 YY= -11.3749 ZZ= -21.7070 XY= 0.0509 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9307 YYY= 0.0422 ZZZ= 0.0583 XYY= 64.5339 XXY= 0.0066 XXZ= -0.0051 XZZ= 135.7867 YZZ= 0.0349 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1286 YYYY= -2406.1913 ZZZZ= -2207.0640 XXXY= 0.9200 XXXZ= 0.8222 YYYX= -0.1879 YYYZ= -0.0374 ZZZX= -0.3240 ZZZY= -0.2148 XXYY= -2540.3480 XXZZ= -3001.2055 YYZZ= -782.6972 XXYZ= 1.2820 YYXZ= -0.0291 ZZXY= -0.1761 N-N= 3.261269266285D+03 E-N=-1.023203134891D+04 KE= 7.865503284660D+02 Exact polarizability: 707.320 -0.080 410.412 -0.052 0.070 377.533 Approx polarizability:1513.037 -0.1271091.875 -0.054 0.1821004.306 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Nov 9 17:59:09 2008, MaxMem= 1009254400 cpu: 37.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 17 IXYZ=2 IStep= 2. Leave Link 106 at Sun Nov 9 17:59:10 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745157329 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Nov 9 17:59:10 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sun Nov 9 17:59:18 2008, MaxMem= 1009254400 cpu: 291.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Nov 9 17:59:18 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Nov 9 17:59:19 2008, MaxMem= 1009254400 cpu: 15.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564665756 DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564665756 IErMin= 1 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.09D-04 OVMax= 8.68D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 E= -1706.29564671575 Delta-E= -0.000000058187 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564671575 IErMin= 2 ErrMin= 2.20D-06 ErrMax= 2.20D-06 EMaxC= 1.00D-01 BMatC= 3.94D-10 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-01 0.105D+01 Coeff: -0.534D-01 0.105D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=2.03D-05 DE=-5.82D-08 OVMax= 2.60D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.64D-07 CP: 1.00D+00 1.03D+00 E= -1706.29564671584 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564671584 IErMin= 2 ErrMin= 2.20D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 4.65D-10 BMatP= 3.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-01 0.586D+00 0.453D+00 Coeff: -0.397D-01 0.586D+00 0.453D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=5.98D-06 DE=-9.19D-11 OVMax= 2.52D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 1.04D+00 5.44D-01 E= -1706.29564671648 Delta-E= -0.000000000638 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564671648 IErMin= 4 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 3.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.167D+00 0.369D+00 0.480D+00 Coeff: -0.159D-01 0.167D+00 0.369D+00 0.480D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=2.74D-06 DE=-6.38D-10 OVMax= 9.29D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 5.35D-08 CP: 1.00D+00 1.04D+00 6.40D-01 5.83D-01 E= -1706.29564671687 Delta-E= -0.000000000395 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564671687 IErMin= 5 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 4.34D-12 BMatP= 1.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.306D-01 0.148D+00 0.211D+00 0.614D+00 Coeff: -0.429D-02 0.306D-01 0.148D+00 0.211D+00 0.614D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=7.76D-07 DE=-3.95D-10 OVMax= 2.20D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.04D+00 6.70D-01 5.74D-01 7.27D-01 E= -1706.29564671681 Delta-E= 0.000000000063 Rises=F Damp=F DIIS: error= 4.26D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564671687 IErMin= 6 ErrMin= 4.26D-08 ErrMax= 4.26D-08 EMaxC= 1.00D-01 BMatC= 7.70D-13 BMatP= 4.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-03-0.640D-02 0.297D-01 0.573D-01 0.320D+00 0.600D+00 Coeff: -0.199D-03-0.640D-02 0.297D-01 0.573D-01 0.320D+00 0.600D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.03D-09 MaxDP=2.42D-07 DE= 6.28D-11 OVMax= 1.98D-07 SCF Done: E(RB+HF-LYP) = -1706.29564672 A.U. after 6 cycles Convg = 0.7029D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514711538D+02 PE=-1.023204257567D+04 EE= 4.477920942065D+03 Leave Link 502 at Sun Nov 9 17:59:39 2008, MaxMem= 1009254400 cpu: 777.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031885D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882856D-01 Leave Link 801 at Sun Nov 9 17:59:39 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.87D+02 Max=2.90D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.27D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.50D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.18D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.65D+05 Max=3.01D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.89D+05 Max=1.03D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.87D+06 Max=4.73D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.14D+07 Max=1.08D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.43D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.80D+07 Max=1.08D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.25D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.24D+08 Max=4.77D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.21D+08 Max=8.36D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.11D+09 Max=6.93D+10 LinEq1: Iter= 20 NonCon= 21 RMS=2.17D+09 Max=3.15D+11 LinEq1: Iter= 21 NonCon= 21 RMS=6.59D+09 Max=7.32D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.10D+09 Max=3.75D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.61D+09 Max=6.45D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.12D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.10D+09 Max=2.56D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 20 RMS=2.06D+09 Max=1.27D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.08D+09 Max=2.87D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.10D+09 Max=2.07D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.36D+09 Max=1.89D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.49D+09 Max=9.49D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.14D+09 Max=7.59D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.13D+09 Max=8.95D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.03D+08 Max=7.51D+10 LinEq1: Iter= 36 NonCon= 18 RMS=8.78D+08 Max=8.97D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.67D+08 Max=5.61D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.97D+08 Max=1.84D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.25D+08 Max=2.21D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.52D+08 Max=2.87D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.95D+08 Max=1.97D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.53D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.68D+07 Max=5.94D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.69D+07 Max=6.46D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.90D+07 Max=3.78D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.75D+07 Max=2.70D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.05D+07 Max=2.03D+09 LinEq1: Iter= 48 NonCon= 17 RMS=1.42D+07 Max=1.32D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.13D+07 Max=1.15D+09 LinEq1: Iter= 50 NonCon= 15 RMS=6.73D+06 Max=4.64D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.77D+06 Max=4.13D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.93D+06 Max=3.15D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.84D+06 Max=3.83D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.21D+06 Max=1.16D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.28D+06 Max=7.63D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.52D+05 Max=4.10D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.86D+05 Max=2.17D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.19D+05 Max=1.54D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.38D+05 Max=8.89D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.21D+05 Max=7.28D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.56D+04 Max=3.00D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.55D+04 Max=2.20D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.64D+04 Max=1.73D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.41D+04 Max=1.27D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.48D+04 Max=1.87D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.26D+03 Max=6.83D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.89D+03 Max=4.94D+05 LinEq1: Iter= 68 NonCon= 9 RMS=4.98D+03 Max=2.87D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.03D+03 Max=2.50D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.18D+03 Max=1.07D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.45D+02 Max=5.54D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.74D+02 Max=5.34D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.53D+02 Max=2.25D+04 LinEq1: Iter= 74 NonCon= 9 RMS=9.10D+01 Max=5.51D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.75D+01 Max=1.94D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.84D+00 Max=8.28D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.44D+00 Max=2.21D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.53D+00 Max=1.23D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.88D-01 Max=4.19D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.78D-01 Max=1.78D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.53D-01 Max=8.65D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.57D-02 Max=2.80D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.61D-02 Max=1.35D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.29D-03 Max=8.89D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.14D-03 Max=2.85D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.14D-04 Max=5.93D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.76D-04 Max=3.09D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.29D-05 Max=5.54D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.56D-05 Max=1.60D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.08D-05 Max=5.78D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.06D-06 Max=2.97D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.42D-06 Max=7.90D-05 LinEq1: Iter= 93 NonCon= 6 RMS=7.50D-07 Max=4.19D-05 LinEq1: Iter= 94 NonCon= 6 RMS=3.01D-07 Max=1.30D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.03D-07 Max=4.69D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.99D-08 Max=3.08D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.66D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.62D-09 Max=5.84D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.50D-09 Max=2.26D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707311D+03 2 -0.782425D-01 0.410401D+03 3 -0.545215D-01 0.677792D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.117204D+00 0.452902D+03 3 -0.730834D-01 0.641410D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979652D+03 2 -0.157202D+00 0.483354D+03 3 -0.103718D+00 0.604031D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510712D+00 0.541494D+03 3 -0.360880D+00 0.486908D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268005D+05 2 0.109615D+02 0.860937D+03 3 0.666723D+01 0.657223D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.63 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.259934D+01 0.252300D+04 3 0.120001D+01 0.394738D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644936D+03 2 0.263016D+01 -0.138734D+04 3 -0.112542D+00 -0.997380D+00 -0.512978D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707311D+03-0.782425D-01-0.545215D-01 2-0.782425D-01 0.410401D+03 0.677792D-01 3-0.545215D-01 0.677792D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.117204D+00-0.730834D-01 2-0.117204D+00 0.452902D+03 0.641410D-01 3-0.730834D-01 0.641410D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979652D+03-0.157202D+00-0.103718D+00 2-0.157202D+00 0.483354D+03 0.604031D-01 3-0.103718D+00 0.604031D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510712D+00-0.360880D+00 2-0.510712D+00 0.541494D+03 0.486908D-01 3-0.360880D+00 0.486908D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268005D+05 0.109615D+02 0.666723D+01 2 0.109615D+02 0.860937D+03 0.657223D-01 3 0.666723D+01 0.657223D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.259934D+01 0.120001D+01 2 0.259934D+01 0.252300D+04 0.394738D+00 3 0.120001D+01 0.394738D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644936D+03 0.263016D+01-0.112542D+00 2 0.263016D+01-0.138734D+04-0.997380D+00 3-0.112542D+00-0.997380D+00-0.512978D+03 Leave Link 1002 at Sun Nov 9 19:26:22 2008, MaxMem= 1009254400 cpu: 246319.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76639 Alpha virt. eigenvalues -- 0.76657 0.76730 0.79799 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08748 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83370 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002795 0.089892 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075598 -0.005521 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051499 0.057888 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051901 0.012732 5 Ag 0.002795 0.075598 0.051499 0.051901 18.628240 0.061009 6 Ag 0.089892 -0.005521 0.057888 0.012732 0.061009 18.632535 7 Ag 0.090138 -0.005414 0.012759 0.057708 0.060764 0.047971 8 Ag 0.089856 -0.005441 0.012757 0.057965 0.013087 0.017429 9 Ag 0.089859 -0.005641 0.057851 0.012715 0.013069 0.056945 10 Ag 0.002828 0.075975 0.051309 0.051602 0.018042 0.013089 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004412 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002535 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002234 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003256 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090138 0.089856 0.089859 0.002828 0.055469 -0.002352 2 Ag -0.005414 -0.005441 -0.005641 0.075975 0.000022 0.000002 3 Ag 0.012759 0.012757 0.057851 0.051309 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060764 0.013087 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047971 0.017429 0.056945 0.013089 -0.004412 -0.002535 7 Ag 18.631999 0.056657 0.017356 0.013107 -0.004468 0.002287 8 Ag 0.056657 18.632308 0.048192 0.060836 -0.004325 0.002215 9 Ag 0.017356 0.048192 18.632783 0.060841 -0.004522 -0.002544 10 Ag 0.013107 0.060836 0.060841 18.627704 -0.000587 0.000047 11 N -0.004468 -0.004325 -0.004522 -0.000587 6.325454 0.462009 12 C 0.002287 0.002215 -0.002544 0.000047 0.462009 5.281208 13 C -0.002556 -0.002540 0.002282 0.000048 0.462042 -0.197098 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003246 -0.003282 0.001950 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043328 -0.028788 17 H 0.001950 0.001925 -0.003223 0.000051 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002234 -0.000630 0.001941 0.000671 -0.003256 0.000009 7 Ag -0.002556 0.000664 -0.003246 -0.000635 0.001950 0.000011 8 Ag -0.002540 0.000681 -0.003282 -0.000621 0.001925 0.000009 9 Ag 0.002282 -0.000635 0.001950 0.000657 -0.003223 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000051 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197098 0.452396 0.328396 -0.028788 0.006386 -0.076327 13 C 5.281287 -0.028779 0.006385 0.452429 0.328401 -0.076346 14 C -0.028779 5.089207 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089148 -0.050678 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050678 0.482340 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005403 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473490 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022163 7 Ag 0.023103 8 Ag 0.022449 9 Ag 0.022208 10 Ag 0.025104 11 N -0.118685 12 C -0.212092 13 C -0.212240 14 C -0.178828 15 H 0.245400 16 C -0.178799 17 H 0.245358 18 C -0.166428 19 H 0.238580 20 H 0.238573 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022163 7 Ag 0.023103 8 Ag 0.022449 9 Ag 0.022208 10 Ag 0.025104 11 N -0.118685 12 C 0.033308 13 C 0.033118 14 C 0.059753 15 H 0.000000 16 C 0.059774 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0005 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8996 YY= -226.3549 ZZ= -236.6859 XY= 0.0516 XZ= 0.0343 YZ= 0.0215 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3747 ZZ= -21.7057 XY= 0.0516 XZ= 0.0343 YZ= 0.0215 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9179 YYY= 0.0405 ZZZ= 0.0555 XYY= 64.5357 XXY= 0.0004 XXZ= 0.0112 XZZ= 135.7822 YZZ= 0.0324 YYZ= 0.0130 XYZ= -0.1769 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1970 YYYY= -2406.1742 ZZZZ= -2207.0627 XXXY= 0.9702 XXXZ= 0.7504 YYYX= -0.1762 YYYZ= -0.0426 ZZZX= -0.3124 ZZZY= -0.2100 XXYY= -2540.3514 XXZZ= -3001.1794 YYZZ= -782.6897 XXYZ= 1.2314 YYXZ= -0.0487 ZZXY= -0.1617 N-N= 3.261274515733D+03 E-N=-1.023204257714D+04 KE= 7.865514711538D+02 Exact polarizability: 707.311 -0.078 410.401 -0.055 0.068 377.532 Approx polarizability:1513.025 -0.1231091.856 -0.061 0.1761004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Nov 9 19:26:25 2008, MaxMem= 1009254400 cpu: 48.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 17 IXYZ=3 IStep= 1. Leave Link 106 at Sun Nov 9 19:26:25 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2744863550 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Nov 9 19:26:26 2008, MaxMem= 1009254400 cpu: 6.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sun Nov 9 19:26:34 2008, MaxMem= 1009254400 cpu: 313.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Nov 9 19:26:34 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Nov 9 19:26:35 2008, MaxMem= 1009254400 cpu: 15.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564665630 DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564665630 IErMin= 1 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.09D-04 OVMax= 8.68D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 E= -1706.29564671450 Delta-E= -0.000000058198 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564671450 IErMin= 2 ErrMin= 2.20D-06 ErrMax= 2.20D-06 EMaxC= 1.00D-01 BMatC= 3.93D-10 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-01 0.105D+01 Coeff: -0.534D-01 0.105D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=2.03D-05 DE=-5.82D-08 OVMax= 2.58D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.63D-07 CP: 1.00D+00 1.03D+00 E= -1706.29564671467 Delta-E= -0.000000000167 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564671467 IErMin= 2 ErrMin= 2.20D-06 ErrMax= 2.28D-06 EMaxC= 1.00D-01 BMatC= 4.56D-10 BMatP= 3.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-01 0.584D+00 0.456D+00 Coeff: -0.396D-01 0.584D+00 0.456D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.53D-07 MaxDP=5.97D-06 DE=-1.67D-10 OVMax= 2.51D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 1.04D+00 5.47D-01 E= -1706.29564671528 Delta-E= -0.000000000609 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564671528 IErMin= 4 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 3.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.168D+00 0.371D+00 0.477D+00 Coeff: -0.159D-01 0.168D+00 0.371D+00 0.477D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=2.76D-06 DE=-6.09D-10 OVMax= 9.34D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 5.35D-08 CP: 1.00D+00 1.04D+00 6.43D-01 5.80D-01 E= -1706.29564671566 Delta-E= -0.000000000385 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564671566 IErMin= 5 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 4.43D-12 BMatP= 1.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-02 0.310D-01 0.150D+00 0.211D+00 0.612D+00 Coeff: -0.433D-02 0.310D-01 0.150D+00 0.211D+00 0.612D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=7.84D-07 DE=-3.85D-10 OVMax= 2.17D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.04D+00 6.72D-01 5.71D-01 7.27D-01 E= -1706.29564671559 Delta-E= 0.000000000071 Rises=F Damp=F DIIS: error= 4.20D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564671566 IErMin= 6 ErrMin= 4.20D-08 ErrMax= 4.20D-08 EMaxC= 1.00D-01 BMatC= 7.80D-13 BMatP= 4.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-03-0.634D-02 0.303D-01 0.576D-01 0.319D+00 0.600D+00 Coeff: -0.208D-03-0.634D-02 0.303D-01 0.576D-01 0.319D+00 0.600D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.99D-09 MaxDP=2.42D-07 DE= 7.09D-11 OVMax= 1.97D-07 SCF Done: E(RB+HF-LYP) = -1706.29564672 A.U. after 6 cycles Convg = 0.6991D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514651801D+02 PE=-1.023204251306D+04 EE= 4.477920914809D+03 Leave Link 502 at Sun Nov 9 19:26:55 2008, MaxMem= 1009254400 cpu: 758.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031882D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882873D-01 Leave Link 801 at Sun Nov 9 19:26:55 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.91D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.28D+03 Max=9.62D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.21D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.61D+05 Max=3.09D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.91D+05 Max=1.04D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.73D+06 Max=4.78D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.10D+07 Max=1.02D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.41D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.86D+07 Max=1.08D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.26D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.28D+08 Max=3.94D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.09D+08 Max=8.38D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.23D+09 Max=1.34D+11 LinEq1: Iter= 20 NonCon= 21 RMS=3.97D+09 Max=5.58D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.84D+09 Max=7.45D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.10D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.58D+09 Max=6.41D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.11D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.11D+09 Max=2.56D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.01D+09 Max=1.22D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.09D+09 Max=2.88D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.10D+09 Max=2.06D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.36D+09 Max=1.53D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.45D+09 Max=9.10D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.70D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.15D+09 Max=9.07D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.44D+08 Max=7.45D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.95D+08 Max=9.75D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.89D+08 Max=5.90D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.90D+08 Max=1.82D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.14D+08 Max=2.13D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.28D+08 Max=2.44D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.96D+08 Max=2.12D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.55D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.81D+07 Max=6.28D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.04D+07 Max=6.87D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.02D+07 Max=3.93D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.78D+07 Max=2.68D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.01D+07 Max=1.96D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.45D+07 Max=1.21D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.22D+07 Max=1.33D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.45D+06 Max=5.54D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.89D+06 Max=4.05D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.08D+06 Max=3.10D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.90D+06 Max=3.84D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.22D+06 Max=1.19D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.81D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.53D+05 Max=5.22D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.86D+05 Max=2.06D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.17D+05 Max=1.39D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.40D+05 Max=8.86D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.24D+05 Max=7.61D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.81D+04 Max=2.95D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.93D+04 Max=2.28D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.29D+04 Max=2.41D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.89D+04 Max=1.86D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.78D+04 Max=2.21D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.04D+04 Max=6.27D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.37D+03 Max=3.74D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.30D+03 Max=3.33D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.22D+03 Max=2.53D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.24D+03 Max=1.16D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.35D+02 Max=5.72D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.61D+02 Max=5.27D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.43D+02 Max=2.18D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.32D+01 Max=4.89D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.39D+01 Max=1.87D+03 LinEq1: Iter= 76 NonCon= 9 RMS=8.74D+00 Max=7.29D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.40D+00 Max=2.27D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.62D+00 Max=1.05D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.19D-01 Max=3.36D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.77D-01 Max=1.68D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.53D-01 Max=8.07D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.52D-02 Max=2.93D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.62D-02 Max=1.35D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.39D-03 Max=9.05D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.14D-03 Max=2.85D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.16D-04 Max=5.96D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.59D-04 Max=2.72D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.26D-05 Max=5.97D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.57D-05 Max=1.58D-03 LinEq1: Iter= 90 NonCon= 6 RMS=9.64D-06 Max=6.12D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.02D-06 Max=2.92D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.26D-06 Max=7.41D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.88D-07 Max=4.63D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.81D-07 Max=1.26D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.38D-08 Max=5.01D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.35D-08 Max=3.02D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.50D-08 Max=9.98D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.26D-09 Max=3.44D-07 LinEq1: Iter= 99 NonCon= 2 RMS=2.40D-09 Max=1.92D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.05D-09 Max=5.78D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707312D+03 2 -0.782789D-01 0.410401D+03 3 -0.492009D-01 0.717538D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853852D+03 2 -0.117251D+00 0.452902D+03 3 -0.626127D-01 0.686025D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.157227D+00 0.483354D+03 3 -0.894731D-01 0.655412D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510778D+00 0.541494D+03 3 -0.325331D+00 0.549216D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268006D+05 2 0.109646D+02 0.860937D+03 3 0.600512D+01 0.936159D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.64 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.260028D+01 0.252299D+04 3 0.114946D+01 0.972001D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644937D+03 2 0.263184D+01 -0.138734D+04 3 0.120528D+00 -0.182612D+01 -0.512974D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707312D+03-0.782789D-01-0.492009D-01 2-0.782789D-01 0.410401D+03 0.717538D-01 3-0.492009D-01 0.717538D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853852D+03-0.117251D+00-0.626127D-01 2-0.117251D+00 0.452902D+03 0.686025D-01 3-0.626127D-01 0.686025D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.157227D+00-0.894731D-01 2-0.157227D+00 0.483354D+03 0.655412D-01 3-0.894731D-01 0.655412D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510778D+00-0.325331D+00 2-0.510778D+00 0.541494D+03 0.549216D-01 3-0.325331D+00 0.549216D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268006D+05 0.109646D+02 0.600512D+01 2 0.109646D+02 0.860937D+03 0.936159D-01 3 0.600512D+01 0.936159D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.260028D+01 0.114946D+01 2 0.260028D+01 0.252299D+04 0.972001D+00 3 0.114946D+01 0.972001D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644937D+03 0.263184D+01 0.120528D+00 2 0.263184D+01-0.138734D+04-0.182612D+01 3 0.120528D+00-0.182612D+01-0.512974D+03 Leave Link 1002 at Sun Nov 9 20:53:46 2008, MaxMem= 1009254400 cpu: 251889.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37029 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67470 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76655 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002793 0.089873 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075608 -0.005516 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051501 0.057888 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051900 0.012731 5 Ag 0.002793 0.075608 0.051501 0.051900 18.628242 0.061004 6 Ag 0.089873 -0.005516 0.057888 0.012731 0.061004 18.632512 7 Ag 0.090153 -0.005418 0.012758 0.057708 0.060762 0.047970 8 Ag 0.089840 -0.005437 0.012758 0.057966 0.013085 0.017425 9 Ag 0.089878 -0.005646 0.057851 0.012715 0.013067 0.056945 10 Ag 0.002829 0.075966 0.051308 0.051603 0.018042 0.013091 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004412 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002532 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002228 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001940 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003259 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090153 0.089840 0.089878 0.002829 0.055469 -0.002352 2 Ag -0.005418 -0.005437 -0.005646 0.075966 0.000022 0.000002 3 Ag 0.012758 0.012758 0.057851 0.051308 0.000365 -0.000060 4 Ag 0.057708 0.057966 0.012715 0.051603 0.000376 -0.000124 5 Ag 0.060762 0.013085 0.013067 0.018042 -0.000586 0.000049 6 Ag 0.047970 0.017425 0.056945 0.013091 -0.004412 -0.002532 7 Ag 18.632016 0.056657 0.017360 0.013108 -0.004471 0.002288 8 Ag 0.056657 18.632291 0.048193 0.060838 -0.004321 0.002214 9 Ag 0.017360 0.048193 18.632806 0.060845 -0.004522 -0.002546 10 Ag 0.013108 0.060838 0.060845 18.627702 -0.000588 0.000047 11 N -0.004471 -0.004321 -0.004522 -0.000588 6.325454 0.462009 12 C 0.002288 0.002214 -0.002546 0.000047 0.462009 5.281208 13 C -0.002558 -0.002539 0.002288 0.000048 0.462042 -0.197097 14 C 0.000664 0.000682 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003246 -0.003281 0.001951 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043328 -0.028788 17 H 0.001951 0.001924 -0.003220 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000149 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002228 -0.000630 0.001940 0.000670 -0.003259 0.000010 7 Ag -0.002558 0.000664 -0.003246 -0.000635 0.001951 0.000011 8 Ag -0.002539 0.000682 -0.003281 -0.000621 0.001924 0.000009 9 Ag 0.002288 -0.000635 0.001951 0.000657 -0.003220 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197097 0.452396 0.328396 -0.028788 0.006386 -0.076327 13 C 5.281286 -0.028779 0.006385 0.452428 0.328401 -0.076346 14 C -0.028779 5.089208 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452428 -0.057355 -0.000958 5.089149 -0.050679 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050679 0.482342 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005403 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324390 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000149 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324390 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022215 7 Ag 0.023077 8 Ag 0.022475 9 Ag 0.022156 10 Ag 0.025104 11 N -0.118685 12 C -0.212092 13 C -0.212238 14 C -0.178828 15 H 0.245400 16 C -0.178799 17 H 0.245356 18 C -0.166428 19 H 0.238580 20 H 0.238573 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022215 7 Ag 0.023077 8 Ag 0.022475 9 Ag 0.022156 10 Ag 0.025104 11 N -0.118685 12 C 0.033308 13 C 0.033118 14 C 0.059753 15 H 0.000000 16 C 0.059774 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0015 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8996 YY= -226.3549 ZZ= -236.6858 XY= 0.0516 XZ= 0.0407 YZ= 0.0251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3748 ZZ= -21.7057 XY= 0.0516 XZ= 0.0407 YZ= 0.0251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9179 YYY= 0.0406 ZZZ= 0.0611 XYY= 64.5358 XXY= 0.0004 XXZ= -0.0215 XZZ= 135.7821 YZZ= 0.0324 YYZ= 0.0061 XYZ= -0.1965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1971 YYYY= -2406.1744 ZZZZ= -2207.0628 XXXY= 0.9699 XXXZ= 0.8946 YYYX= -0.1766 YYYZ= -0.0321 ZZZX= -0.3355 ZZZY= -0.2194 XXYY= -2540.3519 XXZZ= -3001.1789 YYZZ= -782.6896 XXYZ= 1.3327 YYXZ= -0.0096 ZZXY= -0.1615 N-N= 3.261274486355D+03 E-N=-1.023204251492D+04 KE= 7.865514651801D+02 Exact polarizability: 707.312 -0.078 410.401 -0.049 0.072 377.532 Approx polarizability:1513.025 -0.1231091.856 -0.048 0.1871004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Nov 9 20:53:47 2008, MaxMem= 1009254400 cpu: 36.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 17 IXYZ=3 IStep= 2. Leave Link 106 at Sun Nov 9 20:53:48 2008, MaxMem= 1009254400 cpu: 5.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2993247055 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Nov 9 20:53:48 2008, MaxMem= 1009254400 cpu: 6.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27550. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sun Nov 9 20:53:56 2008, MaxMem= 1009254400 cpu: 278.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Nov 9 20:53:56 2008, MaxMem= 1009254400 cpu: 5.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Nov 9 20:53:57 2008, MaxMem= 1009254400 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564495793 DIIS: error= 4.12D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564495793 IErMin= 1 ErrMin= 4.12D-05 ErrMax= 4.12D-05 EMaxC= 1.00D-01 BMatC= 2.35D-07 BMatP= 2.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.77D-06 MaxDP=2.25D-04 OVMax= 1.65D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.77D-06 CP: 1.00D+00 E= -1706.29564535180 Delta-E= -0.000000393869 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564535180 IErMin= 2 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 2.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D+00 0.865D+00 Coeff: 0.135D+00 0.865D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=1.07D-04 DE=-3.94D-07 OVMax= 1.71D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 1.00D+00 9.62D-01 E= -1706.29564532562 Delta-E= 0.000000026180 Rises=F Damp=F DIIS: error= 4.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564535180 IErMin= 2 ErrMin= 2.94D-05 ErrMax= 4.35D-05 EMaxC= 1.00D-01 BMatC= 4.86D-08 BMatP= 2.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.931D-02 0.574D+00 0.435D+00 Coeff: -0.931D-02 0.574D+00 0.435D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=5.95D-05 DE= 2.62D-08 OVMax= 1.12D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.72D-07 CP: 1.00D+00 9.98D-01 2.97D-01 E= -1706.29564537884 Delta-E= -0.000000053225 Rises=F Damp=F DIIS: error= 6.66D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564537884 IErMin= 4 ErrMin= 6.66D-06 ErrMax= 6.66D-06 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 2.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-01 0.341D+00 0.295D+00 0.375D+00 Coeff: -0.112D-01 0.341D+00 0.295D+00 0.375D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.30D-07 MaxDP=1.75D-05 DE=-5.32D-08 OVMax= 3.64D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 9.98D-01 4.25D-01 2.60D-01 E= -1706.29564538350 Delta-E= -0.000000004657 Rises=F Damp=F DIIS: error= 7.83D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564538350 IErMin= 5 ErrMin= 7.83D-07 ErrMax= 7.83D-07 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 3.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-02 0.793D-01 0.862D-01 0.211D+00 0.628D+00 Coeff: -0.458D-02 0.793D-01 0.862D-01 0.211D+00 0.628D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=8.06D-06 DE=-4.66D-09 OVMax= 1.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.19D-08 CP: 1.00D+00 9.99D-01 4.04D-01 4.88D-01 4.92D-01 E= -1706.29564538453 Delta-E= -0.000000001035 Rises=F Damp=F DIIS: error= 4.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564538453 IErMin= 6 ErrMin= 4.91D-07 ErrMax= 4.91D-07 EMaxC= 1.00D-01 BMatC= 6.74D-11 BMatP= 1.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02 0.169D-01 0.285D-01 0.111D+00 0.452D+00 0.394D+00 Coeff: -0.197D-02 0.169D-01 0.285D-01 0.111D+00 0.452D+00 0.394D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.44D-08 MaxDP=3.64D-06 DE=-1.04D-09 OVMax= 5.52D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 9.98D-01 4.16D-01 4.04D-01 7.19D-01 CP: 4.73D-01 E= -1706.29564538547 Delta-E= -0.000000000939 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564538547 IErMin= 7 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 2.12D-12 BMatP= 6.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-03 0.171D-02 0.778D-02 0.447D-01 0.192D+00 0.211D+00 Coeff-Com: 0.543D+00 Coeff: -0.588D-03 0.171D-02 0.778D-02 0.447D-01 0.192D+00 0.211D+00 Coeff: 0.543D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=5.34D-07 DE=-9.39D-10 OVMax= 9.86D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 5.21D-09 CP: 1.00D+00 9.98D-01 4.14D-01 4.20D-01 6.91D-01 CP: 5.07D-01 7.05D-01 E= -1706.29564538461 Delta-E= 0.000000000858 Rises=F Damp=F DIIS: error= 3.61D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564538547 IErMin= 8 ErrMin= 3.61D-08 ErrMax= 3.61D-08 EMaxC= 1.00D-01 BMatC= 1.60D-13 BMatP= 2.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.700D-04-0.107D-02 0.908D-03 0.999D-02 0.437D-01 0.554D-01 Coeff-Com: 0.267D+00 0.624D+00 Coeff: -0.700D-04-0.107D-02 0.908D-03 0.999D-02 0.437D-01 0.554D-01 Coeff: 0.267D+00 0.624D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.27D-09 MaxDP=9.63D-08 DE= 8.58D-10 OVMax= 1.43D-07 SCF Done: E(RB+HF-LYP) = -1706.29564538 A.U. after 8 cycles Convg = 0.2266D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865526001193D+02 PE=-1.023209292432D+04 EE= 4.477945354106D+03 Leave Link 502 at Sun Nov 9 20:54:22 2008, MaxMem= 1009254400 cpu: 993.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031561D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882879D-01 Leave Link 801 at Sun Nov 9 20:54:22 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.98D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.93D+02 Max=2.90D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.27D+03 Max=9.62D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.64D+04 Max=3.82D+06 LinEq1: Iter= 5 NonCon= 21 RMS=5.17D+04 Max=5.34D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.30D+05 Max=1.40D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.97D+05 Max=2.53D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.27D+05 Max=1.32D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.74D+05 Max=3.32D+07 LinEq1: Iter= 10 NonCon= 21 RMS=9.30D+05 Max=1.07D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.90D+06 Max=5.02D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.14D+07 Max=1.05D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.37D+07 Max=2.46D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.75D+07 Max=3.70D+09 LinEq1: Iter= 15 NonCon= 21 RMS=9.16D+07 Max=1.23D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.19D+08 Max=2.46D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.46D+08 Max=4.21D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.67D+08 Max=8.80D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.59D+09 Max=1.69D+11 LinEq1: Iter= 20 NonCon= 21 RMS=5.10D+09 Max=4.92D+11 LinEq1: Iter= 21 NonCon= 21 RMS=8.16D+09 Max=7.88D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.18D+09 Max=3.84D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.72D+09 Max=6.57D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.12D+10 Max=1.29D+12 LinEq1: Iter= 25 NonCon= 21 RMS=8.01D+09 Max=9.33D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.16D+09 Max=2.59D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.13D+09 Max=1.41D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.06D+09 Max=1.28D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.10D+09 Max=2.90D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.12D+09 Max=2.10D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.37D+09 Max=1.72D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.50D+09 Max=9.12D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.16D+09 Max=7.71D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.16D+09 Max=9.04D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.35D+08 Max=7.80D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.59D+08 Max=9.67D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.95D+08 Max=5.93D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.95D+08 Max=1.73D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.23D+08 Max=2.19D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.49D+08 Max=2.81D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.95D+08 Max=2.05D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.53D+08 Max=1.29D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.75D+07 Max=6.16D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.92D+07 Max=6.76D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.00D+07 Max=3.88D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.72D+07 Max=2.69D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.03D+07 Max=1.99D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.45D+07 Max=1.26D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.16D+07 Max=1.26D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.18D+06 Max=5.22D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.95D+06 Max=4.26D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.06D+06 Max=3.17D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.88D+06 Max=3.90D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.17D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.27D+06 Max=7.58D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.25D+05 Max=4.90D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.67D+05 Max=2.21D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.13D+05 Max=1.45D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.35D+05 Max=8.77D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.17D+05 Max=6.99D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.68D+04 Max=2.96D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.76D+04 Max=2.23D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.00D+04 Max=2.08D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.67D+04 Max=1.39D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.65D+04 Max=2.08D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.99D+03 Max=6.72D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.19D+03 Max=4.26D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.22D+03 Max=3.15D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.16D+03 Max=2.59D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.23D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.54D+02 Max=5.66D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.77D+02 Max=5.38D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.53D+02 Max=2.22D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.80D+01 Max=5.23D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.59D+01 Max=1.86D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.20D+00 Max=7.43D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.38D+00 Max=1.71D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.52D+00 Max=1.08D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.58D-01 Max=3.97D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.78D-01 Max=1.64D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.55D-01 Max=8.51D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.64D-02 Max=2.93D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.68D-02 Max=1.42D+00 LinEq1: Iter= 84 NonCon= 8 RMS=9.75D-03 Max=9.43D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.24D-03 Max=2.89D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.38D-04 Max=6.06D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.73D-04 Max=3.22D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.57D-05 Max=5.77D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.63D-05 Max=1.63D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.04D-05 Max=6.10D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.15D-06 Max=3.03D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.38D-06 Max=7.90D-05 LinEq1: Iter= 93 NonCon= 6 RMS=7.03D-07 Max=4.54D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.98D-07 Max=1.29D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.02D-07 Max=4.74D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.94D-08 Max=3.06D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.64D-08 Max=1.03D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.41D-09 Max=4.30D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.53D-09 Max=2.12D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.09D-09 Max=5.87D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707289D+03 2 -0.782630D-01 0.410399D+03 3 -0.518558D-01 0.697575D-01 0.377533D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853822D+03 2 -0.117230D+00 0.452898D+03 3 -0.678050D-01 0.663620D-01 0.419281D+03 Isotropic polarizability for W= 0.058042 575.33 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979614D+03 2 -0.157220D+00 0.483350D+03 3 -0.966021D-01 0.629592D-01 0.449305D+03 Isotropic polarizability for W= 0.072323 637.42 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152153D+04 2 -0.510728D+00 0.541490D+03 3 -0.343110D+00 0.517907D-01 0.506884D+03 Isotropic polarizability for W= 0.088645 856.63 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268421D+05 2 0.109797D+02 0.860935D+03 3 0.634649D+01 0.796850D-01 0.818709D+03 Isotropic polarizability for W= 0.123144 -8387.47 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196197D+03 2 0.259959D+01 0.252307D+04 3 0.117517D+01 0.687705D+00 0.191278D+04 Isotropic polarizability for W= 0.140195 1413.22 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644925D+03 2 0.262993D+01 -0.138667D+04 3 0.409622D-02 -0.141083D+01 -0.512965D+03 Isotropic polarizability for W= 0.154452 -848.19 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707289D+03-0.782630D-01-0.518558D-01 2-0.782630D-01 0.410399D+03 0.697575D-01 3-0.518558D-01 0.697575D-01 0.377533D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853822D+03-0.117230D+00-0.678050D-01 2-0.117230D+00 0.452898D+03 0.663620D-01 3-0.678050D-01 0.663620D-01 0.419281D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979614D+03-0.157220D+00-0.966021D-01 2-0.157220D+00 0.483350D+03 0.629592D-01 3-0.966021D-01 0.629592D-01 0.449305D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152153D+04-0.510728D+00-0.343110D+00 2-0.510728D+00 0.541490D+03 0.517907D-01 3-0.343110D+00 0.517907D-01 0.506884D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268421D+05 0.109797D+02 0.634649D+01 2 0.109797D+02 0.860935D+03 0.796850D-01 3 0.634649D+01 0.796850D-01 0.818709D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196197D+03 0.259959D+01 0.117517D+01 2 0.259959D+01 0.252307D+04 0.687705D+00 3 0.117517D+01 0.687705D+00 0.191278D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644925D+03 0.262993D+01 0.409622D-02 2 0.262993D+01-0.138667D+04-0.141083D+01 3 0.409622D-02-0.141083D+01-0.512965D+03 Leave Link 1002 at Sun Nov 9 22:15:56 2008, MaxMem= 1009254400 cpu: 233709.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37982 -10.26557 -10.26556 -10.24988 -10.24088 Alpha occ. eigenvalues -- -10.24086 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57531 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98561 -0.84028 -0.80086 -0.66793 Alpha occ. eigenvalues -- -0.66346 -0.56436 -0.51702 -0.50577 -0.46915 Alpha occ. eigenvalues -- -0.44359 -0.43235 -0.40209 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35392 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33767 -0.33416 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33243 -0.32917 -0.32826 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32383 -0.32132 -0.31728 -0.31675 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30046 -0.29909 -0.29903 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27572 -0.21900 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06696 Alpha virt. eigenvalues -- -0.05167 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08172 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09595 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12157 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13638 0.13685 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19886 0.21075 0.21249 0.21329 0.21555 Alpha virt. eigenvalues -- 0.21671 0.21766 0.23977 0.24622 0.25630 Alpha virt. eigenvalues -- 0.25761 0.26112 0.27195 0.27484 0.28510 Alpha virt. eigenvalues -- 0.28701 0.30052 0.30101 0.30794 0.31646 Alpha virt. eigenvalues -- 0.32059 0.32973 0.34497 0.34794 0.35386 Alpha virt. eigenvalues -- 0.36601 0.37027 0.37684 0.38974 0.40922 Alpha virt. eigenvalues -- 0.42084 0.43032 0.44332 0.45500 0.47380 Alpha virt. eigenvalues -- 0.53074 0.54780 0.55231 0.56761 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57404 0.58007 0.58717 0.58778 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62748 0.63458 0.66779 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67744 Alpha virt. eigenvalues -- 0.67890 0.68716 0.71432 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74253 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03013 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06583 1.08507 1.08766 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12218 1.12385 1.12990 1.13174 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19700 1.20959 1.21188 Alpha virt. eigenvalues -- 1.38329 1.45143 1.51881 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67181 1.82796 1.83370 2.60547 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42041 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658792 -0.008757 -0.001490 -0.001593 0.002794 0.089884 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075604 -0.005519 3 Ag -0.001490 0.086089 18.628681 0.016833 0.051500 0.057888 4 Ag -0.001593 0.085710 0.016833 18.629523 0.051900 0.012732 5 Ag 0.002794 0.075604 0.051500 0.051900 18.628240 0.061007 6 Ag 0.089884 -0.005519 0.057888 0.012732 0.061007 18.632519 7 Ag 0.090147 -0.005417 0.012759 0.057708 0.060763 0.047973 8 Ag 0.089850 -0.005440 0.012758 0.057966 0.013086 0.017429 9 Ag 0.089870 -0.005644 0.057851 0.012715 0.013069 0.056942 10 Ag 0.002829 0.075971 0.051308 0.051602 0.018042 0.013090 11 N 0.055467 0.000022 0.000365 0.000376 -0.000586 -0.004412 12 C -0.002344 0.000002 -0.000060 -0.000124 0.000049 -0.002532 13 C -0.002332 0.000002 -0.000124 -0.000060 0.000047 0.002227 14 C -0.002415 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012399 -0.000001 -0.000022 -0.000298 0.000051 0.001940 16 C -0.002408 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012330 -0.000001 -0.000295 -0.000022 0.000048 -0.003256 18 C -0.003743 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002382 0.000000 0.000000 -0.000011 0.000001 0.000150 20 H 0.002376 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000368 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090147 0.089850 0.089870 0.002829 0.055467 -0.002344 2 Ag -0.005417 -0.005440 -0.005644 0.075971 0.000022 0.000002 3 Ag 0.012759 0.012758 0.057851 0.051308 0.000365 -0.000060 4 Ag 0.057708 0.057966 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060763 0.013086 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047973 0.017429 0.056942 0.013090 -0.004412 -0.002532 7 Ag 18.632003 0.056655 0.017360 0.013108 -0.004469 0.002284 8 Ag 0.056655 18.632295 0.048195 0.060837 -0.004323 0.002210 9 Ag 0.017360 0.048195 18.632790 0.060843 -0.004522 -0.002543 10 Ag 0.013108 0.060837 0.060843 18.627702 -0.000587 0.000047 11 N -0.004469 -0.004323 -0.004522 -0.000587 6.325498 0.462010 12 C 0.002284 0.002210 -0.002543 0.000047 0.462010 5.281376 13 C -0.002555 -0.002537 0.002281 0.000048 0.462043 -0.197104 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043330 0.452313 15 H -0.003245 -0.003281 0.001950 0.000047 -0.026617 0.328414 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043325 -0.028855 17 H 0.001950 0.001924 -0.003220 0.000052 -0.026610 0.006385 18 C 0.000011 0.000009 0.000011 0.000000 -0.035014 -0.076371 19 H -0.000292 -0.000290 0.000152 0.000001 0.003476 -0.018075 20 H 0.000152 0.000149 -0.000291 0.000001 0.003477 0.000810 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004199 13 14 15 16 17 18 1 Ag -0.002332 -0.002415 0.012399 -0.002408 0.012330 -0.003743 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002227 -0.000630 0.001940 0.000671 -0.003256 0.000010 7 Ag -0.002555 0.000664 -0.003245 -0.000635 0.001950 0.000011 8 Ag -0.002537 0.000681 -0.003281 -0.000621 0.001924 0.000009 9 Ag 0.002281 -0.000635 0.001950 0.000657 -0.003220 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462043 -0.043330 -0.026617 -0.043325 -0.026610 -0.035014 12 C -0.197104 0.452313 0.328414 -0.028855 0.006385 -0.076371 13 C 5.281455 -0.028846 0.006383 0.452346 0.328418 -0.076390 14 C -0.028846 5.089407 -0.050697 -0.057156 -0.000954 0.527864 15 H 0.006383 -0.050697 0.482273 -0.000954 -0.000069 0.004419 16 C 0.452346 -0.057156 -0.000954 5.089348 -0.050690 0.527866 17 H 0.328418 -0.000954 -0.000069 -0.050690 0.482326 0.004421 18 C -0.076390 0.527864 0.004419 0.527866 0.004421 5.004339 19 H 0.000809 0.312858 0.001970 0.004612 0.000004 -0.018084 20 H -0.018074 0.004612 0.000004 0.312847 0.001970 -0.018078 21 H 0.004200 -0.024691 -0.000068 -0.024687 -0.000068 0.324341 19 20 21 1 Ag 0.002382 0.002376 0.000368 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000150 -0.000289 -0.000014 7 Ag -0.000292 0.000152 -0.000014 8 Ag -0.000290 0.000149 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003476 0.003477 -0.000182 12 C -0.018075 0.000810 0.004199 13 C 0.000809 -0.018074 0.004200 14 C 0.312858 0.004612 -0.024691 15 H 0.001970 0.000004 -0.000068 16 C 0.004612 0.312847 -0.024687 17 H 0.000004 0.001970 -0.000068 18 C -0.018084 -0.018078 0.324341 19 H 0.473384 -0.000076 -0.001664 20 H -0.000076 0.473396 -0.001664 21 H -0.001664 -0.001664 0.477593 Mulliken atomic charges: 1 1 Ag -0.084407 2 Ag -0.249671 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022189 7 Ag 0.023090 8 Ag 0.022462 9 Ag 0.022182 10 Ag 0.025104 11 N -0.118755 12 C -0.212090 13 C -0.212237 14 C -0.179065 15 H 0.245403 16 C -0.179036 17 H 0.245360 18 C -0.165607 19 H 0.238693 20 H 0.238686 21 H 0.242379 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084407 2 Ag -0.249671 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022189 7 Ag 0.023090 8 Ag 0.022462 9 Ag 0.022182 10 Ag 0.025104 11 N -0.118755 12 C 0.033313 13 C 0.033123 14 C 0.059628 15 H 0.000000 16 C 0.059650 17 H 0.000000 18 C 0.076772 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.5887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6216 Y= -0.0018 Z= -0.0010 Tot= 9.6216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9208 YY= -226.3521 ZZ= -236.6843 XY= 0.0516 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0649 YY= -11.3664 ZZ= -21.6985 XY= 0.0516 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.6288 YYY= 0.0405 ZZZ= 0.0583 XYY= 64.5074 XXY= 0.0005 XXZ= -0.0051 XZZ= 135.7655 YZZ= 0.0324 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10470.4880 YYYY= -2406.1476 ZZZZ= -2207.0580 XXXY= 0.9686 XXXZ= 0.8220 YYYX= -0.1762 YYYZ= -0.0373 ZZZX= -0.3239 ZZZY= -0.2147 XXYY= -2540.0823 XXZZ= -3001.0170 YYZZ= -782.6867 XXYZ= 1.2823 YYXZ= -0.0291 ZZXY= -0.1616 N-N= 3.261299324705D+03 E-N=-1.023209292956D+04 KE= 7.865526001193D+02 Exact polarizability: 707.289 -0.078 410.399 -0.052 0.070 377.533 Approx polarizability:1512.966 -0.1231091.848 -0.054 0.1821004.307 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Nov 9 22:16:00 2008, MaxMem= 1009254400 cpu: 42.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 18 IXYZ=1 IStep= 1. Leave Link 106 at Sun Nov 9 22:16:00 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2496905527 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Nov 9 22:16:00 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sun Nov 9 22:16:08 2008, MaxMem= 1009254400 cpu: 292.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Nov 9 22:16:08 2008, MaxMem= 1009254400 cpu: 5.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Nov 9 22:16:09 2008, MaxMem= 1009254400 cpu: 13.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564499768 DIIS: error= 4.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564499768 IErMin= 1 ErrMin= 4.15D-05 ErrMax= 4.15D-05 EMaxC= 1.00D-01 BMatC= 2.35D-07 BMatP= 2.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.77D-06 MaxDP=2.25D-04 OVMax= 1.64D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.77D-06 CP: 1.00D+00 E= -1706.29564539263 Delta-E= -0.000000394944 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564539263 IErMin= 2 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 2.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D+00 0.865D+00 Coeff: 0.135D+00 0.865D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=1.07D-04 DE=-3.95D-07 OVMax= 1.71D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.43D-06 CP: 1.00D+00 9.62D-01 E= -1706.29564536710 Delta-E= 0.000000025530 Rises=F Damp=F DIIS: error= 4.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564539263 IErMin= 2 ErrMin= 2.94D-05 ErrMax= 4.34D-05 EMaxC= 1.00D-01 BMatC= 4.84D-08 BMatP= 2.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.924D-02 0.573D+00 0.436D+00 Coeff: -0.924D-02 0.573D+00 0.436D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=5.97D-05 DE= 2.55D-08 OVMax= 1.12D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.70D-07 CP: 1.00D+00 9.98D-01 3.00D-01 E= -1706.29564541998 Delta-E= -0.000000052878 Rises=F Damp=F DIIS: error= 6.64D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564541998 IErMin= 4 ErrMin= 6.64D-06 ErrMax= 6.64D-06 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 2.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.341D+00 0.295D+00 0.376D+00 Coeff: -0.111D-01 0.341D+00 0.295D+00 0.376D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=1.74D-05 DE=-5.29D-08 OVMax= 3.61D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 9.98D-01 4.26D-01 2.60D-01 E= -1706.29564542362 Delta-E= -0.000000003643 Rises=F Damp=F DIIS: error= 7.91D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564542362 IErMin= 5 ErrMin= 7.91D-07 ErrMax= 7.91D-07 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 3.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-02 0.785D-01 0.857D-01 0.211D+00 0.629D+00 Coeff: -0.455D-02 0.785D-01 0.857D-01 0.211D+00 0.629D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=8.04D-06 DE=-3.64D-09 OVMax= 1.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.20D-08 CP: 1.00D+00 9.99D-01 4.05D-01 4.89D-01 4.91D-01 E= -1706.29564542289 Delta-E= 0.000000000730 Rises=F Damp=F DIIS: error= 4.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564542362 IErMin= 6 ErrMin= 4.92D-07 ErrMax= 4.92D-07 EMaxC= 1.00D-01 BMatC= 6.72D-11 BMatP= 1.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02 0.169D-01 0.285D-01 0.111D+00 0.453D+00 0.392D+00 Coeff: -0.197D-02 0.169D-01 0.285D-01 0.111D+00 0.453D+00 0.392D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.44D-08 MaxDP=3.64D-06 DE= 7.30D-10 OVMax= 5.52D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 9.98D-01 4.18D-01 4.05D-01 7.19D-01 CP: 4.71D-01 E= -1706.29564542217 Delta-E= 0.000000000721 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1706.29564542362 IErMin= 7 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 2.11D-12 BMatP= 6.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-03 0.170D-02 0.778D-02 0.450D-01 0.192D+00 0.211D+00 Coeff-Com: 0.544D+00 Coeff: -0.587D-03 0.170D-02 0.778D-02 0.450D-01 0.192D+00 0.211D+00 Coeff: 0.544D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=5.35D-07 DE= 7.21D-10 OVMax= 9.90D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 5.20D-09 CP: 1.00D+00 9.98D-01 4.15D-01 4.21D-01 6.90D-01 CP: 5.05D-01 7.06D-01 E= -1706.29564542307 Delta-E= -0.000000000906 Rises=F Damp=F DIIS: error= 3.62D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -1706.29564542362 IErMin= 8 ErrMin= 3.62D-08 ErrMax= 3.62D-08 EMaxC= 1.00D-01 BMatC= 1.59D-13 BMatP= 2.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-04-0.107D-02 0.902D-03 0.100D-01 0.434D-01 0.551D-01 Coeff-Com: 0.267D+00 0.624D+00 Coeff: -0.697D-04-0.107D-02 0.902D-03 0.100D-01 0.434D-01 0.551D-01 Coeff: 0.267D+00 0.624D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.27D-09 MaxDP=9.64D-08 DE=-9.06D-10 OVMax= 1.44D-07 SCF Done: E(RB+HF-LYP) = -1706.29564542 A.U. after 8 cycles Convg = 0.2265D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865503427399D+02 PE=-1.023199218724D+04 EE= 4.477896508521D+03 Leave Link 502 at Sun Nov 9 22:16:35 2008, MaxMem= 1009254400 cpu: 997.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12032201D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882852D-01 Leave Link 801 at Sun Nov 9 22:16:35 2008, MaxMem= 1009254400 cpu: 5.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.13D+02 Max=1.45D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.80D+02 Max=2.91D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.28D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.18D+04 Max=3.17D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.70D+04 Max=4.99D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.17D+05 Max=1.30D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.85D+05 Max=2.35D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.23D+05 Max=1.13D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.53D+05 Max=2.80D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.52D+05 Max=9.98D+07 LinEq1: Iter= 11 NonCon= 21 RMS=3.70D+06 Max=4.48D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.10D+07 Max=1.02D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.29D+07 Max=2.38D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.50D+07 Max=3.62D+09 LinEq1: Iter= 15 NonCon= 21 RMS=6.21D+07 Max=8.07D+09 LinEq1: Iter= 16 NonCon= 21 RMS=1.88D+08 Max=1.91D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.03D+08 Max=4.09D+10 LinEq1: Iter= 18 NonCon= 21 RMS=7.51D+08 Max=7.01D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.03D+09 Max=6.27D+10 LinEq1: Iter= 20 NonCon= 21 RMS=2.21D+09 Max=3.27D+11 LinEq1: Iter= 21 NonCon= 21 RMS=6.74D+09 Max=6.55D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.03D+09 Max=3.69D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.48D+09 Max=6.29D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.07D+10 Max=1.24D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.74D+09 Max=8.91D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.11D+09 Max=2.52D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.11D+09 Max=1.48D+11 LinEq1: Iter= 28 NonCon= 20 RMS=2.01D+09 Max=1.20D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.07D+09 Max=2.85D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.08D+09 Max=2.02D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.35D+09 Max=1.73D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.45D+09 Max=9.22D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.13D+09 Max=7.57D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.12D+09 Max=9.20D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.43D+08 Max=6.97D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.23D+08 Max=9.28D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.64D+08 Max=5.64D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.91D+08 Max=1.91D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.15D+08 Max=2.15D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.32D+08 Max=2.55D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.95D+08 Max=2.08D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.55D+08 Max=1.26D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.70D+07 Max=6.07D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.82D+07 Max=6.60D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.93D+07 Max=3.84D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.74D+07 Max=2.69D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.03D+07 Max=2.00D+09 LinEq1: Iter= 48 NonCon= 17 RMS=1.42D+07 Max=1.23D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.14D+07 Max=1.24D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.04D+06 Max=5.07D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.78D+06 Max=3.97D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.96D+06 Max=3.09D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.86D+06 Max=3.76D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.27D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.31D+06 Max=7.98D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.80D+05 Max=4.82D+07 LinEq1: Iter= 57 NonCon= 11 RMS=5.04D+05 Max=2.14D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.21D+05 Max=1.47D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.42D+05 Max=8.93D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.25D+05 Max=7.75D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.65D+04 Max=2.98D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.67D+04 Max=2.21D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.98D+04 Max=2.12D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.68D+04 Max=1.43D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.62D+04 Max=2.07D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.88D+03 Max=6.56D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.13D+03 Max=4.25D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.08D+03 Max=3.08D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.10D+03 Max=2.44D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.19D+03 Max=1.11D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.21D+02 Max=5.53D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.51D+02 Max=5.15D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.38D+02 Max=2.19D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.37D+01 Max=5.00D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.46D+01 Max=1.78D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.12D+00 Max=8.15D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.35D+00 Max=2.08D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.54D+00 Max=1.06D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.20D-01 Max=3.66D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.60D-01 Max=1.47D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.47D-01 Max=8.02D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.45D-02 Max=2.65D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.55D-02 Max=1.29D+00 LinEq1: Iter= 84 NonCon= 9 RMS=8.96D-03 Max=8.54D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.05D-03 Max=2.80D-01 LinEq1: Iter= 86 NonCon= 6 RMS=7.93D-04 Max=5.59D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.62D-04 Max=3.09D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.06D-05 Max=5.36D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.50D-05 Max=1.56D-03 LinEq1: Iter= 90 NonCon= 6 RMS=9.94D-06 Max=5.71D-04 LinEq1: Iter= 91 NonCon= 6 RMS=3.93D-06 Max=2.86D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.29D-06 Max=7.42D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.69D-07 Max=4.20D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.81D-07 Max=1.25D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.59D-08 Max=4.66D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.58D-08 Max=2.97D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.54D-08 Max=9.76D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.12D-09 Max=4.04D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.25D-09 Max=2.15D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.04D-09 Max=5.44D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707334D+03 2 -0.782506D-01 0.410404D+03 3 -0.518661D-01 0.697755D-01 0.377531D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853884D+03 2 -0.117216D+00 0.452905D+03 3 -0.678894D-01 0.663815D-01 0.419279D+03 Isotropic polarizability for W= 0.058042 575.36 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979689D+03 2 -0.157204D+00 0.483358D+03 3 -0.965884D-01 0.629851D-01 0.449303D+03 Isotropic polarizability for W= 0.072323 637.45 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152164D+04 2 -0.510761D+00 0.541499D+03 3 -0.343101D+00 0.518218D-01 0.506881D+03 Isotropic polarizability for W= 0.088645 856.67 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267597D+05 2 0.109466D+02 0.860940D+03 3 0.632584D+01 0.796529D-01 0.818734D+03 Isotropic polarizability for W= 0.123144 -8360.02 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196195D+03 2 0.260002D+01 0.252292D+04 3 0.117430D+01 0.679169D+00 0.191511D+04 Isotropic polarizability for W= 0.140195 1413.94 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644948D+03 2 0.263220D+01 -0.138801D+04 3 0.389179D-02 -0.141267D+01 -0.512985D+03 Isotropic polarizability for W= 0.154452 -848.65 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707334D+03-0.782506D-01-0.518661D-01 2-0.782506D-01 0.410404D+03 0.697755D-01 3-0.518661D-01 0.697755D-01 0.377531D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853884D+03-0.117216D+00-0.678894D-01 2-0.117216D+00 0.452905D+03 0.663815D-01 3-0.678894D-01 0.663815D-01 0.419279D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979689D+03-0.157204D+00-0.965884D-01 2-0.157204D+00 0.483358D+03 0.629851D-01 3-0.965884D-01 0.629851D-01 0.449303D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152164D+04-0.510761D+00-0.343101D+00 2-0.510761D+00 0.541499D+03 0.518218D-01 3-0.343101D+00 0.518218D-01 0.506881D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267597D+05 0.109466D+02 0.632584D+01 2 0.109466D+02 0.860940D+03 0.796529D-01 3 0.632584D+01 0.796529D-01 0.818734D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196195D+03 0.260002D+01 0.117430D+01 2 0.260002D+01 0.252292D+04 0.679169D+00 3 0.117430D+01 0.679169D+00 0.191511D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644948D+03 0.263220D+01 0.389179D-02 2 0.263220D+01-0.138801D+04-0.141267D+01 3 0.389179D-02-0.141267D+01-0.512985D+03 Leave Link 1002 at Sun Nov 9 23:35:30 2008, MaxMem= 1009254400 cpu: 231767.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26558 -10.26556 -10.24992 -10.24094 Alpha occ. eigenvalues -- -10.24092 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24224 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98555 -0.84007 -0.80077 -0.66781 Alpha occ. eigenvalues -- -0.66361 -0.56442 -0.51692 -0.50574 -0.46906 Alpha occ. eigenvalues -- -0.44408 -0.43226 -0.40186 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33769 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32823 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32375 -0.32132 -0.31728 -0.31674 -0.31255 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30043 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06712 Alpha virt. eigenvalues -- -0.05163 -0.04811 -0.02844 -0.00891 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01758 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08169 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09584 0.09778 0.09937 0.10017 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12169 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13664 0.13678 0.15777 0.16215 0.16767 Alpha virt. eigenvalues -- 0.19884 0.21075 0.21249 0.21328 0.21551 Alpha virt. eigenvalues -- 0.21672 0.21763 0.23990 0.24627 0.25630 Alpha virt. eigenvalues -- 0.25766 0.26110 0.27195 0.27485 0.28514 Alpha virt. eigenvalues -- 0.28701 0.30054 0.30093 0.30797 0.31646 Alpha virt. eigenvalues -- 0.32063 0.32974 0.34498 0.34794 0.35372 Alpha virt. eigenvalues -- 0.36572 0.37030 0.37685 0.38985 0.40923 Alpha virt. eigenvalues -- 0.42078 0.43030 0.44335 0.45500 0.47383 Alpha virt. eigenvalues -- 0.53071 0.54763 0.55166 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57396 0.57982 0.58717 0.58762 Alpha virt. eigenvalues -- 0.59854 0.61031 0.62697 0.63445 0.66777 Alpha virt. eigenvalues -- 0.67062 0.67369 0.67414 0.67470 0.67746 Alpha virt. eigenvalues -- 0.67890 0.68728 0.71429 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94879 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03072 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06507 1.08507 1.08730 1.08947 Alpha virt. eigenvalues -- 1.09592 1.12247 1.12371 1.12990 1.13226 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19721 1.20959 1.21197 Alpha virt. eigenvalues -- 1.38347 1.45160 1.51884 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67150 1.82796 1.83369 2.60535 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42039 3.92852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658807 -0.008757 -0.001492 -0.001595 0.002793 0.089881 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075602 -0.005519 3 Ag -0.001492 0.086089 18.628683 0.016833 0.051501 0.057887 4 Ag -0.001595 0.085710 0.016833 18.629525 0.051901 0.012731 5 Ag 0.002793 0.075602 0.051501 0.051901 18.628242 0.061006 6 Ag 0.089881 -0.005519 0.057887 0.012731 0.061006 18.632528 7 Ag 0.090144 -0.005416 0.012758 0.057708 0.060763 0.047968 8 Ag 0.089846 -0.005439 0.012757 0.057965 0.013086 0.017425 9 Ag 0.089867 -0.005643 0.057850 0.012714 0.013068 0.056947 10 Ag 0.002828 0.075969 0.051309 0.051603 0.018043 0.013089 11 N 0.055471 0.000022 0.000365 0.000376 -0.000586 -0.004412 12 C -0.002360 0.000002 -0.000060 -0.000124 0.000049 -0.002536 13 C -0.002348 0.000002 -0.000124 -0.000060 0.000047 0.002235 14 C -0.002409 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012407 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002403 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012337 -0.000001 -0.000295 -0.000022 0.000048 -0.003258 18 C -0.003750 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002390 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002384 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000366 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090144 0.089846 0.089867 0.002828 0.055471 -0.002360 2 Ag -0.005416 -0.005439 -0.005643 0.075969 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057850 0.051309 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012714 0.051603 0.000376 -0.000124 5 Ag 0.060763 0.013086 0.013068 0.018043 -0.000586 0.000049 6 Ag 0.047968 0.017425 0.056947 0.013089 -0.004412 -0.002536 7 Ag 18.632012 0.056659 0.017355 0.013107 -0.004469 0.002291 8 Ag 0.056659 18.632303 0.048190 0.060836 -0.004323 0.002218 9 Ag 0.017355 0.048190 18.632799 0.060843 -0.004522 -0.002547 10 Ag 0.013107 0.060836 0.060843 18.627704 -0.000587 0.000047 11 N -0.004469 -0.004323 -0.004522 -0.000587 6.325410 0.462009 12 C 0.002291 0.002218 -0.002547 0.000047 0.462009 5.281041 13 C -0.002559 -0.002542 0.002289 0.000048 0.462042 -0.197091 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043336 0.452478 15 H -0.003247 -0.003283 0.001951 0.000047 -0.026624 0.328379 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043331 -0.028721 17 H 0.001951 0.001925 -0.003222 0.000052 -0.026617 0.006388 18 C 0.000011 0.000009 0.000010 0.000000 -0.035045 -0.076283 19 H -0.000294 -0.000291 0.000152 0.000001 0.003477 -0.018042 20 H 0.000152 0.000150 -0.000292 0.000001 0.003478 0.000805 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004151 13 14 15 16 17 18 1 Ag -0.002348 -0.002409 0.012407 -0.002403 0.012337 -0.003750 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002235 -0.000630 0.001941 0.000670 -0.003258 0.000009 7 Ag -0.002559 0.000664 -0.003247 -0.000635 0.001951 0.000011 8 Ag -0.002542 0.000681 -0.003283 -0.000621 0.001925 0.000009 9 Ag 0.002289 -0.000635 0.001951 0.000657 -0.003222 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043336 -0.026624 -0.043331 -0.026617 -0.035045 12 C -0.197091 0.452478 0.328379 -0.028721 0.006388 -0.076283 13 C 5.281120 -0.028713 0.006386 0.452511 0.328383 -0.076302 14 C -0.028713 5.089010 -0.050675 -0.057553 -0.000962 0.527637 15 H 0.006386 -0.050675 0.482301 -0.000962 -0.000069 0.004410 16 C 0.452511 -0.057553 -0.000962 5.088951 -0.050667 0.527638 17 H 0.328383 -0.000962 -0.000069 -0.050667 0.482354 0.004412 18 C -0.076302 0.527637 0.004410 0.527638 0.004412 5.006469 19 H 0.000805 0.312925 0.001974 0.004635 0.000004 -0.018209 20 H -0.018040 0.004635 0.000004 0.312914 0.001975 -0.018203 21 H 0.004153 -0.024543 -0.000068 -0.024539 -0.000068 0.324440 19 20 21 1 Ag 0.002390 0.002384 0.000366 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000294 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000292 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003478 -0.000182 12 C -0.018042 0.000805 0.004151 13 C 0.000805 -0.018040 0.004153 14 C 0.312925 0.004635 -0.024543 15 H 0.001974 0.000004 -0.000068 16 C 0.004635 0.312914 -0.024539 17 H 0.000004 0.001975 -0.000068 18 C -0.018209 -0.018203 0.324440 19 H 0.473570 -0.000076 -0.001631 20 H -0.000076 0.473583 -0.001631 21 H -0.001631 -0.001631 0.476209 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024984 5 Ag 0.024430 6 Ag 0.022189 7 Ag 0.023090 8 Ag 0.022462 9 Ag 0.022182 10 Ag 0.025104 11 N -0.118616 12 C -0.212094 13 C -0.212242 14 C -0.178591 15 H 0.245398 16 C -0.178562 17 H 0.245355 18 C -0.167250 19 H 0.238468 20 H 0.238461 21 H 0.243400 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024984 5 Ag 0.024430 6 Ag 0.022189 7 Ag 0.023090 8 Ag 0.022462 9 Ag 0.022182 10 Ag 0.025104 11 N -0.118616 12 C 0.033303 13 C 0.033113 14 C 0.059877 15 H 0.000000 16 C 0.059899 17 H 0.000000 18 C 0.076150 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12543.2627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6236 Y= -0.0018 Z= -0.0010 Tot= 9.6236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8786 YY= -226.3576 ZZ= -236.6874 XY= 0.0516 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0959 YY= -11.3831 ZZ= -21.7129 XY= 0.0516 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -282.2056 YYY= 0.0406 ZZZ= 0.0583 XYY= 64.5641 XXY= 0.0003 XXZ= -0.0052 XZZ= 135.7988 YZZ= 0.0324 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10463.9235 YYYY= -2406.2010 ZZZZ= -2207.0674 XXXY= 0.9714 XXXZ= 0.8230 YYYX= -0.1765 YYYZ= -0.0374 ZZZX= -0.3240 ZZZY= -0.2147 XXYY= -2540.6206 XXZZ= -3001.3414 YYZZ= -782.6926 XXYZ= 1.2817 YYXZ= -0.0292 ZZXY= -0.1617 N-N= 3.261249690553D+03 E-N=-1.023199218191D+04 KE= 7.865503427399D+02 Exact polarizability: 707.334 -0.078 410.404 -0.052 0.070 377.531 Approx polarizability:1513.084 -0.1231091.864 -0.054 0.1821004.301 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Nov 9 23:35:34 2008, MaxMem= 1009254400 cpu: 41.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 18 IXYZ=1 IStep= 2. Leave Link 106 at Sun Nov 9 23:35:34 2008, MaxMem= 1009254400 cpu: 6.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745185355 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Nov 9 23:35:35 2008, MaxMem= 1009254400 cpu: 7.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Sun Nov 9 23:35:42 2008, MaxMem= 1009254400 cpu: 290.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Nov 9 23:35:42 2008, MaxMem= 1009254400 cpu: 5.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Nov 9 23:35:44 2008, MaxMem= 1009254400 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564501094 DIIS: error= 3.85D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564501094 IErMin= 1 ErrMin= 3.85D-05 ErrMax= 3.85D-05 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.75D-06 MaxDP=2.49D-04 OVMax= 3.29D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.75D-06 CP: 1.00D+00 E= -1706.29564547795 Delta-E= -0.000000467015 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564547795 IErMin= 2 ErrMin= 3.33D-05 ErrMax= 3.33D-05 EMaxC= 1.00D-01 BMatC= 8.17D-08 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D+00 0.704D+00 Coeff: 0.296D+00 0.704D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=1.63D-04 DE=-4.67D-07 OVMax= 2.15D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 9.24D-01 E= -1706.29564550201 Delta-E= -0.000000024061 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564550201 IErMin= 3 ErrMin= 2.63D-05 ErrMax= 2.63D-05 EMaxC= 1.00D-01 BMatC= 5.76D-08 BMatP= 8.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.458D+00 0.563D+00 Coeff: -0.217D-01 0.458D+00 0.563D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=8.50D-05 DE=-2.41D-08 OVMax= 1.12D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.19D-07 CP: 1.00D+00 9.87D-01 4.81D-01 E= -1706.29564557033 Delta-E= -0.000000068319 Rises=F Damp=F DIIS: error= 9.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564557033 IErMin= 4 ErrMin= 9.03D-06 ErrMax= 9.03D-06 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 5.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-01 0.242D+00 0.333D+00 0.442D+00 Coeff: -0.173D-01 0.242D+00 0.333D+00 0.442D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=1.83D-05 DE=-6.83D-08 OVMax= 2.89D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.04D-07 CP: 1.00D+00 9.87D-01 5.41D-01 6.38D-01 E= -1706.29564557358 Delta-E= -0.000000003248 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564557358 IErMin= 5 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-02 0.239D-01 0.578D-01 0.217D+00 0.705D+00 Coeff: -0.384D-02 0.239D-01 0.578D-01 0.217D+00 0.705D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=3.54D-06 DE=-3.25D-09 OVMax= 1.34D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 9.88D-01 5.53D-01 7.16D-01 6.17D-01 E= -1706.29564557358 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564557358 IErMin= 6 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02-0.930D-02 0.652D-02 0.121D+00 0.534D+00 0.349D+00 Coeff: -0.102D-02-0.930D-02 0.652D-02 0.121D+00 0.534D+00 0.349D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.87D-08 MaxDP=2.11D-06 DE=-6.37D-12 OVMax= 7.66D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.88D-08 CP: 1.00D+00 9.89D-01 5.54D-01 7.05D-01 8.03D-01 CP: 4.40D-01 E= -1706.29564557386 Delta-E= -0.000000000272 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564557386 IErMin= 7 ErrMin= 1.50D-07 ErrMax= 1.50D-07 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-03-0.812D-02-0.103D-01 0.939D-02 0.411D-01 0.879D-01 Coeff-Com: 0.880D+00 Coeff: 0.439D-03-0.812D-02-0.103D-01 0.939D-02 0.411D-01 0.879D-01 Coeff: 0.880D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=3.39D-07 DE=-2.72D-10 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.18D-09 CP: 1.00D+00 9.89D-01 5.53D-01 7.22D-01 8.09D-01 CP: 4.80D-01 9.41D-01 E= -1706.29564557370 Delta-E= 0.000000000160 Rises=F Damp=F DIIS: error= 1.57D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564557386 IErMin= 8 ErrMin= 1.57D-08 ErrMax= 1.57D-08 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 1.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.336D-02-0.487D-02 0.367D-03 0.150D-03 0.267D-01 Coeff-Com: 0.375D+00 0.606D+00 Coeff: 0.230D-03-0.336D-02-0.487D-02 0.367D-03 0.150D-03 0.267D-01 Coeff: 0.375D+00 0.606D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.35D-09 MaxDP=1.23D-07 DE= 1.60D-10 OVMax= 1.24D-07 SCF Done: E(RB+HF-LYP) = -1706.29564557 A.U. after 8 cycles Convg = 0.3349D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514736286D+02 PE=-1.023204258206D+04 EE= 4.477920944317D+03 Leave Link 502 at Sun Nov 9 23:36:11 2008, MaxMem= 1009254400 cpu: 1075.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031881D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882866D-01 Leave Link 801 at Sun Nov 9 23:36:11 2008, MaxMem= 1009254400 cpu: 5.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.90D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.27D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.16D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.19D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.62D+05 Max=3.05D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.87D+05 Max=1.03D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.79D+06 Max=4.75D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.11D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.32D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.54D+07 Max=3.68D+09 LinEq1: Iter= 15 NonCon= 21 RMS=8.15D+07 Max=7.89D+09 LinEq1: Iter= 16 NonCon= 21 RMS=2.76D+08 Max=3.39D+10 LinEq1: Iter= 17 NonCon= 21 RMS=5.55D+08 Max=4.43D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.89D+08 Max=7.48D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.30D+09 Max=1.40D+11 LinEq1: Iter= 20 NonCon= 21 RMS=3.84D+09 Max=5.79D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.77D+09 Max=7.32D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.10D+09 Max=3.76D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.59D+09 Max=6.42D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.86D+09 Max=9.11D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.24D+09 Max=2.80D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.10D+09 Max=1.44D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.04D+09 Max=1.28D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.21D+09 Max=2.99D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.08D+09 Max=1.88D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.32D+09 Max=1.73D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.51D+09 Max=7.97D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.67D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.15D+09 Max=8.95D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.65D+08 Max=8.20D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.57D+08 Max=9.84D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.88D+08 Max=5.99D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.97D+08 Max=2.16D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.18D+08 Max=2.19D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.46D+08 Max=2.66D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.97D+08 Max=2.07D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.60D+08 Max=1.29D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.71D+07 Max=6.33D+09 LinEq1: Iter= 44 NonCon= 18 RMS=6.05D+07 Max=6.79D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.99D+07 Max=3.68D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.80D+07 Max=2.96D+09 LinEq1: Iter= 47 NonCon= 18 RMS=1.96D+07 Max=1.80D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.41D+07 Max=1.16D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.16D+07 Max=1.30D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.13D+06 Max=4.66D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.76D+06 Max=4.09D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.87D+06 Max=2.29D+08 LinEq1: Iter= 53 NonCon= 13 RMS=2.94D+06 Max=3.83D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.30D+06 Max=1.21D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.33D+06 Max=8.02D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.96D+05 Max=7.42D+07 LinEq1: Iter= 57 NonCon= 12 RMS=5.02D+05 Max=2.15D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.21D+05 Max=1.75D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.41D+05 Max=8.79D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.29D+05 Max=7.73D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.69D+04 Max=3.04D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.61D+04 Max=2.23D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.68D+04 Max=2.17D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.66D+04 Max=1.37D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.73D+04 Max=2.23D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.03D+04 Max=6.22D+05 LinEq1: Iter= 67 NonCon= 9 RMS=7.99D+03 Max=3.77D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.08D+03 Max=3.11D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.14D+03 Max=2.50D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.22D+03 Max=1.13D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.39D+02 Max=5.67D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.64D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.20D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.57D+01 Max=5.14D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.48D+01 Max=1.76D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.61D+00 Max=7.72D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.73D+00 Max=2.34D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.65D+00 Max=1.15D+02 LinEq1: Iter= 79 NonCon= 9 RMS=8.94D-01 Max=8.35D+01 LinEq1: Iter= 80 NonCon= 9 RMS=3.35D-01 Max=2.50D+01 LinEq1: Iter= 81 NonCon= 9 RMS=2.01D-01 Max=1.31D+01 LinEq1: Iter= 82 NonCon= 9 RMS=7.25D-02 Max=4.36D+00 LinEq1: Iter= 83 NonCon= 9 RMS=2.36D-02 Max=1.06D+00 LinEq1: Iter= 84 NonCon= 9 RMS=1.23D-02 Max=1.04D+00 LinEq1: Iter= 85 NonCon= 6 RMS=3.67D-03 Max=1.63D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.58D-04 Max=5.94D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.67D-04 Max=3.16D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.30D-05 Max=5.55D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.57D-05 Max=1.59D-03 LinEq1: Iter= 90 NonCon= 6 RMS=9.90D-06 Max=5.87D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.00D-06 Max=2.91D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.34D-06 Max=7.66D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.90D-07 Max=4.39D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.92D-07 Max=1.25D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.83D-08 Max=4.71D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.62D-08 Max=3.03D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.60D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.24D-09 Max=4.20D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.40D-09 Max=2.16D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707311D+03 2 -0.748928D-01 0.410401D+03 3 -0.518216D-01 0.697651D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.114507D+00 0.452902D+03 3 -0.678158D-01 0.663720D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.155575D+00 0.483354D+03 3 -0.965528D-01 0.629688D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.516453D+00 0.541494D+03 3 -0.343075D+00 0.518089D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267995D+05 2 0.119007D+02 0.860937D+03 3 0.633726D+01 0.794645D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.29 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196195D+03 2 0.267411D+01 0.252299D+04 3 0.117466D+01 0.683655D+00 0.191397D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644937D+03 2 0.266964D+01 -0.138734D+04 3 0.413580D-02 -0.141190D+01 -0.512977D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707311D+03-0.748928D-01-0.518216D-01 2-0.748928D-01 0.410401D+03 0.697651D-01 3-0.518216D-01 0.697651D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.114507D+00-0.678158D-01 2-0.114507D+00 0.452902D+03 0.663720D-01 3-0.678158D-01 0.663720D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.155575D+00-0.965528D-01 2-0.155575D+00 0.483354D+03 0.629688D-01 3-0.965528D-01 0.629688D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.516453D+00-0.343075D+00 2-0.516453D+00 0.541494D+03 0.518089D-01 3-0.343075D+00 0.518089D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267995D+05 0.119007D+02 0.633726D+01 2 0.119007D+02 0.860937D+03 0.794645D-01 3 0.633726D+01 0.794645D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196195D+03 0.267411D+01 0.117466D+01 2 0.267411D+01 0.252299D+04 0.683655D+00 3 0.117466D+01 0.683655D+00 0.191397D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644937D+03 0.266964D+01 0.413580D-02 2 0.266964D+01-0.138734D+04-0.141190D+01 3 0.413580D-02-0.141190D+01-0.512977D+03 Leave Link 1002 at Mon Nov 10 00:58:57 2008, MaxMem= 1009254400 cpu: 241759.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26559 -10.26555 -10.24990 -10.24094 Alpha occ. eigenvalues -- -10.24085 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13649 0.13682 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21765 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25763 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37029 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63452 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67414 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001492 -0.001593 0.002794 0.089885 2 Ag -0.008757 18.957049 0.086090 0.085709 0.075603 -0.005517 3 Ag -0.001492 0.086090 18.628683 0.016833 0.051500 0.057888 4 Ag -0.001593 0.085709 0.016833 18.629523 0.051900 0.012732 5 Ag 0.002794 0.075603 0.051500 0.051900 18.628241 0.061006 6 Ag 0.089885 -0.005517 0.057888 0.012732 0.061006 18.632516 7 Ag 0.090143 -0.005418 0.012758 0.057708 0.060764 0.047971 8 Ag 0.089846 -0.005441 0.012757 0.057965 0.013086 0.017427 9 Ag 0.089871 -0.005642 0.057851 0.012715 0.013068 0.056942 10 Ag 0.002829 0.075970 0.051309 0.051602 0.018042 0.013090 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004406 12 C -0.002356 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002336 0.000002 -0.000124 -0.000060 0.000047 0.002229 14 C -0.002408 0.000000 0.000000 0.000062 -0.000022 -0.000629 15 H 0.012398 -0.000001 -0.000021 -0.000297 0.000051 0.001940 16 C -0.002410 0.000000 0.000062 0.000000 -0.000022 0.000672 17 H 0.012338 -0.000001 -0.000295 -0.000022 0.000048 -0.003258 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002387 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002379 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090143 0.089846 0.089871 0.002829 0.055469 -0.002356 2 Ag -0.005418 -0.005441 -0.005642 0.075970 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057851 0.051309 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060764 0.013086 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047971 0.017427 0.056942 0.013090 -0.004406 -0.002534 7 Ag 18.632015 0.056659 0.017358 0.013108 -0.004475 0.002289 8 Ag 0.056659 18.632307 0.048193 0.060838 -0.004329 0.002216 9 Ag 0.017358 0.048193 18.632787 0.060842 -0.004516 -0.002546 10 Ag 0.013108 0.060838 0.060842 18.627703 -0.000587 0.000047 11 N -0.004475 -0.004329 -0.004516 -0.000587 6.325454 0.462116 12 C 0.002289 0.002216 -0.002546 0.000047 0.462116 5.281282 13 C -0.002556 -0.002539 0.002283 0.000048 0.461936 -0.197098 14 C 0.000663 0.000680 -0.000634 -0.000021 -0.043333 0.452320 15 H -0.003245 -0.003281 0.001950 0.000047 -0.026616 0.328398 16 C -0.000636 -0.000622 0.000658 -0.000022 -0.043327 -0.028884 17 H 0.001951 0.001925 -0.003222 0.000052 -0.026618 0.006390 18 C 0.000011 0.000009 0.000010 0.000000 -0.035029 -0.076269 19 H -0.000293 -0.000291 0.000152 0.000001 0.003478 -0.018073 20 H 0.000152 0.000150 -0.000291 0.000001 0.003476 0.000810 21 H -0.000014 -0.000013 -0.000014 0.000000 -0.000182 0.004173 13 14 15 16 17 18 1 Ag -0.002336 -0.002408 0.012398 -0.002410 0.012338 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000297 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002229 -0.000629 0.001940 0.000672 -0.003258 0.000009 7 Ag -0.002556 0.000663 -0.003245 -0.000636 0.001951 0.000011 8 Ag -0.002539 0.000680 -0.003281 -0.000622 0.001925 0.000009 9 Ag 0.002283 -0.000634 0.001950 0.000658 -0.003222 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.461936 -0.043333 -0.026616 -0.043327 -0.026618 -0.035029 12 C -0.197098 0.452320 0.328398 -0.028884 0.006390 -0.076269 13 C 5.281213 -0.028683 0.006381 0.452504 0.328399 -0.076405 14 C -0.028683 5.088643 -0.050664 -0.057355 -0.000965 0.527980 15 H 0.006381 -0.050664 0.482266 -0.000952 -0.000069 0.004405 16 C 0.452504 -0.057355 -0.000952 5.089714 -0.050701 0.527523 17 H 0.328399 -0.000965 -0.000069 -0.050701 0.482361 0.004426 18 C -0.076405 0.527980 0.004405 0.527523 0.004426 5.005403 19 H 0.000804 0.312889 0.001971 0.004633 0.000004 -0.018169 20 H -0.018043 0.004615 0.000004 0.312884 0.001973 -0.018118 21 H 0.004178 -0.024580 -0.000069 -0.024650 -0.000068 0.324390 19 20 21 1 Ag 0.002387 0.002379 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000013 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003478 0.003476 -0.000182 12 C -0.018073 0.000810 0.004173 13 C 0.000804 -0.018043 0.004178 14 C 0.312889 0.004615 -0.024580 15 H 0.001971 0.000004 -0.000069 16 C 0.004633 0.312884 -0.024650 17 H 0.000004 0.001973 -0.000068 18 C -0.018169 -0.018118 0.324390 19 H 0.473490 -0.000076 -0.001647 20 H -0.000076 0.473477 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025909 4 Ag 0.024984 5 Ag 0.024429 6 Ag 0.022192 7 Ag 0.023088 8 Ag 0.022459 9 Ag 0.022185 10 Ag 0.025104 11 N -0.118685 12 C -0.212149 13 C -0.212182 14 C -0.178557 15 H 0.245404 16 C -0.179069 17 H 0.245353 18 C -0.166428 19 H 0.238600 20 H 0.238553 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025909 4 Ag 0.024984 5 Ag 0.024429 6 Ag 0.022192 7 Ag 0.023088 8 Ag 0.022459 9 Ag 0.022185 10 Ag 0.025104 11 N -0.118685 12 C 0.033255 13 C 0.033171 14 C 0.060043 15 H 0.000000 16 C 0.059484 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0013 Z= -0.0010 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8997 YY= -226.3549 ZZ= -236.6858 XY= 0.0493 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3747 ZZ= -21.7057 XY= 0.0493 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9178 YYY= 0.0257 ZZZ= 0.0583 XYY= 64.5358 XXY= -0.0020 XXZ= -0.0050 XZZ= 135.7821 YZZ= 0.0304 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1992 YYYY= -2406.1742 ZZZZ= -2207.0627 XXXY= 1.1911 XXXZ= 0.8215 YYYX= -0.0520 YYYZ= -0.0373 ZZZX= -0.3242 ZZZY= -0.2147 XXYY= -2540.3515 XXZZ= -3001.1789 YYZZ= -782.6897 XXYZ= 1.2820 YYXZ= -0.0290 ZZXY= -0.1435 N-N= 3.261274518536D+03 E-N=-1.023204258300D+04 KE= 7.865514736286D+02 Exact polarizability: 707.311 -0.075 410.401 -0.052 0.070 377.532 Approx polarizability:1513.025 -0.1071091.856 -0.054 0.1821004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Nov 10 00:59:01 2008, MaxMem= 1009254400 cpu: 59.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 18 IXYZ=2 IStep= 1. Leave Link 106 at Mon Nov 10 00:59:02 2008, MaxMem= 1009254400 cpu: 6.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745001269 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Nov 10 00:59:02 2008, MaxMem= 1009254400 cpu: 8.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Mon Nov 10 00:59:11 2008, MaxMem= 1009254400 cpu: 360.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 10 00:59:11 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 10 00:59:12 2008, MaxMem= 1009254400 cpu: 16.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564500501 DIIS: error= 3.85D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564500501 IErMin= 1 ErrMin= 3.85D-05 ErrMax= 3.85D-05 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.75D-06 MaxDP=2.49D-04 OVMax= 3.29D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.75D-06 CP: 1.00D+00 E= -1706.29564547204 Delta-E= -0.000000467033 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564547204 IErMin= 2 ErrMin= 3.33D-05 ErrMax= 3.33D-05 EMaxC= 1.00D-01 BMatC= 8.17D-08 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D+00 0.704D+00 Coeff: 0.296D+00 0.704D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=1.63D-04 DE=-4.67D-07 OVMax= 2.15D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 9.24D-01 E= -1706.29564549611 Delta-E= -0.000000024068 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564549611 IErMin= 3 ErrMin= 2.63D-05 ErrMax= 2.63D-05 EMaxC= 1.00D-01 BMatC= 5.76D-08 BMatP= 8.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.458D+00 0.563D+00 Coeff: -0.217D-01 0.458D+00 0.563D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=8.50D-05 DE=-2.41D-08 OVMax= 1.12D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.19D-07 CP: 1.00D+00 9.87D-01 4.81D-01 E= -1706.29564556439 Delta-E= -0.000000068281 Rises=F Damp=F DIIS: error= 9.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564556439 IErMin= 4 ErrMin= 9.04D-06 ErrMax= 9.04D-06 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 5.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-01 0.242D+00 0.334D+00 0.442D+00 Coeff: -0.173D-01 0.242D+00 0.334D+00 0.442D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=1.83D-05 DE=-6.83D-08 OVMax= 2.89D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.05D-07 CP: 1.00D+00 9.87D-01 5.41D-01 6.37D-01 E= -1706.29564556765 Delta-E= -0.000000003255 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564556765 IErMin= 5 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 2.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-02 0.242D-01 0.582D-01 0.218D+00 0.704D+00 Coeff: -0.386D-02 0.242D-01 0.582D-01 0.218D+00 0.704D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=3.55D-06 DE=-3.26D-09 OVMax= 1.34D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 9.88D-01 5.53D-01 7.15D-01 6.15D-01 E= -1706.29564556768 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564556768 IErMin= 6 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02-0.930D-02 0.653D-02 0.120D+00 0.534D+00 0.350D+00 Coeff: -0.102D-02-0.930D-02 0.653D-02 0.120D+00 0.534D+00 0.350D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.89D-08 MaxDP=2.11D-06 DE=-3.46D-11 OVMax= 7.67D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.87D-08 CP: 1.00D+00 9.89D-01 5.54D-01 7.04D-01 8.01D-01 CP: 4.40D-01 E= -1706.29564556797 Delta-E= -0.000000000283 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564556797 IErMin= 7 ErrMin= 1.50D-07 ErrMax= 1.50D-07 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-03-0.812D-02-0.103D-01 0.937D-02 0.410D-01 0.871D-01 Coeff-Com: 0.880D+00 Coeff: 0.439D-03-0.812D-02-0.103D-01 0.937D-02 0.410D-01 0.871D-01 Coeff: 0.880D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=3.39D-07 DE=-2.83D-10 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.17D-09 CP: 1.00D+00 9.89D-01 5.53D-01 7.21D-01 8.08D-01 CP: 4.80D-01 9.42D-01 E= -1706.29564556777 Delta-E= 0.000000000199 Rises=F Damp=F DIIS: error= 1.57D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564556797 IErMin= 8 ErrMin= 1.57D-08 ErrMax= 1.57D-08 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 1.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.336D-02-0.487D-02 0.360D-03 0.126D-03 0.263D-01 Coeff-Com: 0.375D+00 0.606D+00 Coeff: 0.230D-03-0.336D-02-0.487D-02 0.360D-03 0.126D-03 0.263D-01 Coeff: 0.375D+00 0.606D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.33D-09 MaxDP=1.22D-07 DE= 1.99D-10 OVMax= 1.20D-07 SCF Done: E(RB+HF-LYP) = -1706.29564557 A.U. after 8 cycles Convg = 0.3332D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514727270D+02 PE=-1.023204254467D+04 EE= 4.477920926252D+03 Leave Link 502 at Mon Nov 10 00:59:41 2008, MaxMem= 1009254400 cpu: 1180.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031883D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882864D-01 Leave Link 801 at Mon Nov 10 00:59:42 2008, MaxMem= 1009254400 cpu: 7.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.90D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.27D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.16D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.19D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.63D+05 Max=3.04D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.90D+05 Max=1.03D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.81D+06 Max=4.76D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.04D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.34D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.73D+07 Max=3.63D+09 LinEq1: Iter= 15 NonCon= 21 RMS=9.75D+07 Max=1.50D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.77D+08 Max=3.32D+10 LinEq1: Iter= 17 NonCon= 21 RMS=5.61D+08 Max=4.40D+10 LinEq1: Iter= 18 NonCon= 21 RMS=9.39D+08 Max=9.16D+10 LinEq1: Iter= 19 NonCon= 21 RMS=2.05D+09 Max=3.15D+11 LinEq1: Iter= 20 NonCon= 21 RMS=5.64D+09 Max=5.23D+11 LinEq1: Iter= 21 NonCon= 21 RMS=8.05D+09 Max=7.86D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.11D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.60D+09 Max=6.44D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.11D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.11D+09 Max=2.30D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.15D+09 Max=1.46D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.03D+09 Max=1.24D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.01D+09 Max=2.67D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.07D+09 Max=2.20D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.38D+09 Max=1.71D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.45D+09 Max=9.30D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.13D+09 Max=7.47D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.12D+09 Max=8.81D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.41D+08 Max=7.48D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.17D+08 Max=8.64D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.71D+08 Max=5.52D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.91D+08 Max=1.70D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.20D+08 Max=2.15D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.42D+08 Max=2.71D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.08D+08 Max=2.07D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.51D+08 Max=1.20D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.84D+07 Max=5.89D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.94D+07 Max=6.36D+09 LinEq1: Iter= 45 NonCon= 18 RMS=5.03D+07 Max=4.07D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.70D+07 Max=2.45D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.16D+07 Max=2.23D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.46D+07 Max=1.18D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.42D+07 Max=1.20D+09 LinEq1: Iter= 50 NonCon= 15 RMS=8.02D+06 Max=4.61D+08 LinEq1: Iter= 51 NonCon= 15 RMS=8.41D+06 Max=5.06D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.78D+06 Max=2.62D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.98D+06 Max=2.90D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.23D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.25D+06 Max=7.53D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.05D+05 Max=7.22D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.78D+05 Max=2.19D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.23D+05 Max=1.47D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.38D+05 Max=9.14D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.19D+05 Max=7.05D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.76D+04 Max=3.17D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.73D+04 Max=2.17D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.30D+04 Max=2.08D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.77D+04 Max=1.22D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.57D+04 Max=1.96D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.57D+03 Max=7.22D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.14D+03 Max=4.77D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.26D+03 Max=3.09D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.11D+03 Max=2.57D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.19D+03 Max=1.11D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.35D+02 Max=5.56D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.66D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.19D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.57D+01 Max=5.11D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.52D+01 Max=1.83D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.37D+00 Max=6.97D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.66D+00 Max=1.90D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.54D+00 Max=1.09D+02 LinEq1: Iter= 79 NonCon= 9 RMS=8.41D-01 Max=7.45D+01 LinEq1: Iter= 80 NonCon= 9 RMS=3.15D-01 Max=2.47D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.95D-01 Max=1.42D+01 LinEq1: Iter= 82 NonCon= 9 RMS=7.17D-02 Max=5.06D+00 LinEq1: Iter= 83 NonCon= 9 RMS=2.32D-02 Max=1.05D+00 LinEq1: Iter= 84 NonCon= 9 RMS=1.19D-02 Max=1.04D+00 LinEq1: Iter= 85 NonCon= 6 RMS=3.65D-03 Max=1.62D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.61D-04 Max=5.90D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.67D-04 Max=3.15D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.42D-05 Max=5.72D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.57D-05 Max=1.60D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.04D-05 Max=5.95D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.07D-06 Max=2.97D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.34D-06 Max=7.65D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.78D-07 Max=4.23D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.84D-07 Max=1.26D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.02D-07 Max=4.69D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.85D-08 Max=3.06D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.58D-08 Max=9.98D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.28D-09 Max=4.14D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.37D-09 Max=2.11D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.98D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707311D+03 2 -0.816208D-01 0.410401D+03 3 -0.519003D-01 0.697678D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.119939D+00 0.452902D+03 3 -0.678812D-01 0.663714D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.158849D+00 0.483354D+03 3 -0.966374D-01 0.629756D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.505036D+00 0.541494D+03 3 -0.343135D+00 0.518036D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267998D+05 2 0.100246D+02 0.860938D+03 3 0.633456D+01 0.798721D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.37 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.252550D+01 0.252300D+04 3 0.117478D+01 0.683001D+00 0.191397D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644936D+03 2 0.259248D+01 -0.138734D+04 3 0.385560D-02 -0.141159D+01 -0.512976D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707311D+03-0.816208D-01-0.519003D-01 2-0.816208D-01 0.410401D+03 0.697678D-01 3-0.519003D-01 0.697678D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.119939D+00-0.678812D-01 2-0.119939D+00 0.452902D+03 0.663714D-01 3-0.678812D-01 0.663714D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.158849D+00-0.966374D-01 2-0.158849D+00 0.483354D+03 0.629756D-01 3-0.966374D-01 0.629756D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.505036D+00-0.343135D+00 2-0.505036D+00 0.541494D+03 0.518036D-01 3-0.343135D+00 0.518036D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267998D+05 0.100246D+02 0.633456D+01 2 0.100246D+02 0.860938D+03 0.798721D-01 3 0.633456D+01 0.798721D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.252550D+01 0.117478D+01 2 0.252550D+01 0.252300D+04 0.683001D+00 3 0.117478D+01 0.683001D+00 0.191397D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644936D+03 0.259248D+01 0.385560D-02 2 0.259248D+01-0.138734D+04-0.141159D+01 3 0.385560D-02-0.141159D+01-0.512976D+03 Leave Link 1002 at Mon Nov 10 02:22:40 2008, MaxMem= 1009254400 cpu: 237951.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26560 -10.26554 -10.24990 -10.24094 Alpha occ. eigenvalues -- -10.24086 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13650 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63452 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08947 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83370 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001490 -0.001595 0.002794 0.089880 2 Ag -0.008757 18.957049 0.086088 0.085711 0.075603 -0.005520 3 Ag -0.001490 0.086088 18.628681 0.016833 0.051500 0.057888 4 Ag -0.001595 0.085711 0.016833 18.629525 0.051901 0.012731 5 Ag 0.002794 0.075603 0.051500 0.051901 18.628241 0.061008 6 Ag 0.089880 -0.005520 0.057888 0.012731 0.061008 18.632531 7 Ag 0.090148 -0.005415 0.012759 0.057708 0.060762 0.047970 8 Ag 0.089850 -0.005438 0.012758 0.057965 0.013086 0.017427 9 Ag 0.089866 -0.005645 0.057851 0.012715 0.013069 0.056947 10 Ag 0.002829 0.075970 0.051308 0.051602 0.018042 0.013090 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004418 12 C -0.002348 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002344 0.000002 -0.000124 -0.000060 0.000047 0.002233 14 C -0.002416 0.000000 0.000000 0.000062 -0.000022 -0.000631 15 H 0.012408 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002402 0.000000 0.000062 0.000000 -0.000022 0.000669 17 H 0.012329 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002385 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002381 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090148 0.089850 0.089866 0.002829 0.055469 -0.002348 2 Ag -0.005415 -0.005438 -0.005645 0.075970 0.000022 0.000002 3 Ag 0.012759 0.012758 0.057851 0.051308 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060762 0.013086 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047970 0.017427 0.056947 0.013090 -0.004418 -0.002533 7 Ag 18.632000 0.056655 0.017358 0.013107 -0.004463 0.002286 8 Ag 0.056655 18.632292 0.048193 0.060836 -0.004317 0.002213 9 Ag 0.017358 0.048193 18.632802 0.060844 -0.004528 -0.002544 10 Ag 0.013107 0.060836 0.060844 18.627703 -0.000587 0.000047 11 N -0.004463 -0.004317 -0.004528 -0.000587 6.325454 0.461903 12 C 0.002286 0.002213 -0.002544 0.000047 0.461903 5.281135 13 C -0.002558 -0.002540 0.002287 0.000048 0.462149 -0.197098 14 C 0.000665 0.000682 -0.000636 -0.000021 -0.043333 0.452472 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026625 0.328395 16 C -0.000634 -0.000620 0.000656 -0.000022 -0.043328 -0.028691 17 H 0.001950 0.001924 -0.003221 0.000052 -0.026609 0.006383 18 C 0.000011 0.000008 0.000011 0.000000 -0.035029 -0.076386 19 H -0.000293 -0.000291 0.000152 0.000001 0.003476 -0.018044 20 H 0.000152 0.000149 -0.000291 0.000001 0.003478 0.000805 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004176 13 14 15 16 17 18 1 Ag -0.002344 -0.002416 0.012408 -0.002402 0.012329 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002233 -0.000631 0.001941 0.000669 -0.003257 0.000010 7 Ag -0.002558 0.000665 -0.003246 -0.000634 0.001950 0.000011 8 Ag -0.002540 0.000682 -0.003282 -0.000620 0.001924 0.000008 9 Ag 0.002287 -0.000636 0.001951 0.000656 -0.003221 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462149 -0.043333 -0.026625 -0.043328 -0.026609 -0.035029 12 C -0.197098 0.452472 0.328395 -0.028691 0.006383 -0.076386 13 C 5.281360 -0.028876 0.006388 0.452353 0.328402 -0.076288 14 C -0.028876 5.089773 -0.050709 -0.057355 -0.000952 0.527522 15 H 0.006388 -0.050709 0.482308 -0.000965 -0.000069 0.004424 16 C 0.452353 -0.057355 -0.000965 5.088584 -0.050656 0.527981 17 H 0.328402 -0.000952 -0.000069 -0.050656 0.482319 0.004407 18 C -0.076288 0.527522 0.004424 0.527981 0.004407 5.005404 19 H 0.000809 0.312895 0.001973 0.004615 0.000004 -0.018124 20 H -0.018071 0.004632 0.000004 0.312878 0.001972 -0.018164 21 H 0.004175 -0.024654 -0.000068 -0.024576 -0.000069 0.324390 19 20 21 1 Ag 0.002385 0.002381 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000149 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003476 0.003478 -0.000182 12 C -0.018044 0.000805 0.004176 13 C 0.000809 -0.018071 0.004175 14 C 0.312895 0.004632 -0.024654 15 H 0.001973 0.000004 -0.000068 16 C 0.004615 0.312878 -0.024576 17 H 0.000004 0.001972 -0.000069 18 C -0.018124 -0.018164 0.324390 19 H 0.473465 -0.000076 -0.001647 20 H -0.000076 0.473502 -0.001647 21 H -0.001647 -0.001647 0.476901 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025911 4 Ag 0.024982 5 Ag 0.024429 6 Ag 0.022186 7 Ag 0.023093 8 Ag 0.022465 9 Ag 0.022179 10 Ag 0.025104 11 N -0.118685 12 C -0.212035 13 C -0.212296 14 C -0.179098 15 H 0.245396 16 C -0.178528 17 H 0.245361 18 C -0.166428 19 H 0.238560 20 H 0.238593 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025911 4 Ag 0.024982 5 Ag 0.024429 6 Ag 0.022186 7 Ag 0.023093 8 Ag 0.022465 9 Ag 0.022179 10 Ag 0.025104 11 N -0.118685 12 C 0.033361 13 C 0.033065 14 C 0.059462 15 H 0.000000 16 C 0.060065 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0022 Z= -0.0010 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8997 YY= -226.3549 ZZ= -236.6858 XY= 0.0539 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3748 ZZ= -21.7057 XY= 0.0539 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9180 YYY= 0.0554 ZZZ= 0.0583 XYY= 64.5358 XXY= 0.0029 XXZ= -0.0053 XZZ= 135.7821 YZZ= 0.0345 YYZ= 0.0096 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1962 YYYY= -2406.1745 ZZZZ= -2207.0627 XXXY= 0.7490 XXXZ= 0.8234 YYYX= -0.3006 YYYZ= -0.0374 ZZZX= -0.3237 ZZZY= -0.2147 XXYY= -2540.3518 XXZZ= -3001.1790 YYZZ= -782.6897 XXYZ= 1.2820 YYXZ= -0.0293 ZZXY= -0.1798 N-N= 3.261274500127D+03 E-N=-1.023204254531D+04 KE= 7.865514727270D+02 Exact polarizability: 707.311 -0.082 410.401 -0.052 0.070 377.532 Approx polarizability:1513.025 -0.1381091.856 -0.054 0.1821004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Nov 10 02:22:43 2008, MaxMem= 1009254400 cpu: 40.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 18 IXYZ=2 IStep= 2. Leave Link 106 at Mon Nov 10 02:22:43 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2744951682 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Nov 10 02:22:44 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27549. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Mon Nov 10 02:22:52 2008, MaxMem= 1009254400 cpu: 352.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 10 02:22:52 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 10 02:22:53 2008, MaxMem= 1009254400 cpu: 9.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564615297 DIIS: error= 3.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564615297 IErMin= 1 ErrMin= 3.50D-05 ErrMax= 3.50D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=2.05D-04 OVMax= 1.49D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.79D-06 CP: 1.00D+00 E= -1706.29564648850 Delta-E= -0.000000335529 Rises=F Damp=F DIIS: error= 4.59D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564648850 IErMin= 2 ErrMin= 4.59D-06 ErrMax= 4.59D-06 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.813D-01 0.108D+01 Coeff: -0.813D-01 0.108D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.88D-07 MaxDP=1.85D-05 DE=-3.36D-07 OVMax= 2.52D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.01D-07 CP: 1.00D+00 1.06D+00 E= -1706.29564649183 Delta-E= -0.000000003332 Rises=F Damp=F DIIS: error= 9.10D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564649183 IErMin= 3 ErrMin= 9.10D-07 ErrMax= 9.10D-07 EMaxC= 1.00D-01 BMatC= 9.25D-11 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-01 0.290D+00 0.734D+00 Coeff: -0.240D-01 0.290D+00 0.734D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=3.66D-06 DE=-3.33D-09 OVMax= 1.50D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.07D+00 7.73D-01 E= -1706.29564649148 Delta-E= 0.000000000352 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.29564649183 IErMin= 3 ErrMin= 9.10D-07 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 9.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.943D-02 0.104D+00 0.553D+00 0.353D+00 Coeff: -0.943D-02 0.104D+00 0.553D+00 0.353D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=2.77D-06 DE= 3.52D-10 OVMax= 1.03D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.99D-08 CP: 1.00D+00 1.07D+00 8.53D-01 4.22D-01 E= -1706.29564649214 Delta-E= -0.000000000656 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564649214 IErMin= 5 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 4.49D-12 BMatP= 9.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-04-0.481D-02 0.139D+00 0.169D+00 0.696D+00 Coeff: -0.663D-04-0.481D-02 0.139D+00 0.169D+00 0.696D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=7.16D-07 DE=-6.56D-10 OVMax= 1.42D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.07D+00 8.72D-01 4.47D-01 7.54D-01 E= -1706.29564649196 Delta-E= 0.000000000172 Rises=F Damp=F DIIS: error= 6.68D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564649214 IErMin= 6 ErrMin= 6.68D-08 ErrMax= 6.68D-08 EMaxC= 1.00D-01 BMatC= 8.62D-13 BMatP= 4.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.742D-03-0.114D-01 0.321D-01 0.777D-01 0.388D+00 0.513D+00 Coeff: 0.742D-03-0.114D-01 0.321D-01 0.777D-01 0.388D+00 0.513D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.52D-09 MaxDP=2.31D-07 DE= 1.72D-10 OVMax= 4.86D-07 SCF Done: E(RB+HF-LYP) = -1706.29564649 A.U. after 6 cycles Convg = 0.7524D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514671885D+02 PE=-1.023204253082D+04 EE= 4.477920921974D+03 Leave Link 502 at Mon Nov 10 02:23:11 2008, MaxMem= 1009254400 cpu: 739.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031885D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882865D-01 Leave Link 801 at Mon Nov 10 02:23:11 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.91D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.27D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.22D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.63D+05 Max=3.05D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.90D+05 Max=1.04D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.80D+06 Max=4.76D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.43D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.83D+07 Max=1.08D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.26D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.57D+08 Max=3.53D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.05D+08 Max=8.37D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.09D+09 Max=8.64D+10 LinEq1: Iter= 20 NonCon= 21 RMS=2.92D+09 Max=4.65D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.49D+09 Max=6.77D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.11D+09 Max=3.76D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.63D+09 Max=6.48D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.10D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.88D+09 Max=9.13D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.11D+09 Max=2.56D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 20 RMS=2.02D+09 Max=1.26D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.09D+09 Max=2.88D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.10D+09 Max=2.06D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.36D+09 Max=1.47D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.47D+09 Max=9.19D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.64D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=9.85D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.63D+08 Max=7.35D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.40D+08 Max=9.46D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.80D+08 Max=5.79D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.93D+08 Max=2.17D+10 LinEq1: Iter= 39 NonCon= 18 RMS=1.98D+08 Max=2.05D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.15D+08 Max=1.66D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.95D+08 Max=9.38D+09 LinEq1: Iter= 42 NonCon= 18 RMS=1.24D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=8.08D+07 Max=8.84D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.79D+07 Max=6.57D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.95D+07 Max=3.78D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.70D+07 Max=2.67D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.01D+07 Max=1.96D+09 LinEq1: Iter= 48 NonCon= 17 RMS=1.44D+07 Max=1.25D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.15D+07 Max=1.25D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.12D+06 Max=5.14D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.90D+06 Max=4.23D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.01D+06 Max=3.09D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.87D+06 Max=3.89D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.22D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.72D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.53D+05 Max=4.87D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.86D+05 Max=2.17D+07 LinEq1: Iter= 58 NonCon= 10 RMS=3.18D+05 Max=1.58D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.39D+05 Max=8.87D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.23D+05 Max=7.52D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.74D+04 Max=3.00D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.81D+04 Max=2.24D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.12D+04 Max=2.11D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.75D+04 Max=1.44D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.62D+04 Max=2.04D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.97D+03 Max=6.82D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.16D+03 Max=4.32D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.15D+03 Max=3.16D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.14D+03 Max=2.54D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.21D+03 Max=1.11D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.41D+02 Max=5.65D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.67D+02 Max=5.30D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.48D+02 Max=2.21D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.68D+01 Max=5.40D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.56D+01 Max=1.87D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.17D+00 Max=7.64D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.43D+00 Max=1.70D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.62D+00 Max=1.12D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.48D-01 Max=3.79D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.83D-01 Max=1.87D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.55D-01 Max=8.69D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.57D-02 Max=2.86D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.62D-02 Max=1.38D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.36D-03 Max=8.97D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.16D-03 Max=2.83D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.15D-04 Max=5.93D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.67D-04 Max=3.14D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.31D-05 Max=5.55D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.54D-05 Max=1.62D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.02D-05 Max=5.46D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.04D-06 Max=2.94D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.34D-06 Max=7.67D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.88D-07 Max=4.36D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.92D-07 Max=1.32D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.88D-08 Max=4.70D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.76D-08 Max=3.02D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.59D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.29D-09 Max=4.17D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.38D-09 Max=2.15D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.63D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707312D+03 2 -0.782203D-01 0.410401D+03 3 -0.635049D-01 0.697632D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853852D+03 2 -0.117191D+00 0.452902D+03 3 -0.800830D-01 0.663694D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.157176D+00 0.483354D+03 3 -0.110569D+00 0.629666D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510722D+00 0.541494D+03 3 -0.362134D+00 0.518047D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268005D+05 2 0.109662D+02 0.860937D+03 3 0.651422D+01 0.795858D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.60 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.260000D+01 0.252300D+04 3 0.117914D+01 0.683258D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644936D+03 2 0.263123D+01 -0.138734D+04 3 -0.937956D-01 -0.141205D+01 -0.512975D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707312D+03-0.782203D-01-0.635049D-01 2-0.782203D-01 0.410401D+03 0.697632D-01 3-0.635049D-01 0.697632D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853852D+03-0.117191D+00-0.800830D-01 2-0.117191D+00 0.452902D+03 0.663694D-01 3-0.800830D-01 0.663694D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.157176D+00-0.110569D+00 2-0.157176D+00 0.483354D+03 0.629666D-01 3-0.110569D+00 0.629666D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510722D+00-0.362134D+00 2-0.510722D+00 0.541494D+03 0.518047D-01 3-0.362134D+00 0.518047D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268005D+05 0.109662D+02 0.651422D+01 2 0.109662D+02 0.860937D+03 0.795858D-01 3 0.651422D+01 0.795858D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.260000D+01 0.117914D+01 2 0.260000D+01 0.252300D+04 0.683258D+00 3 0.117914D+01 0.683258D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644936D+03 0.263123D+01-0.937956D-01 2 0.263123D+01-0.138734D+04-0.141205D+01 3-0.937956D-01-0.141205D+01-0.512975D+03 Leave Link 1002 at Mon Nov 10 03:49:25 2008, MaxMem= 1009254400 cpu: 247536.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67470 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45151 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002794 0.089881 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075601 -0.005519 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051500 0.057888 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051900 0.012732 5 Ag 0.002794 0.075601 0.051500 0.051900 18.628240 0.061008 6 Ag 0.089881 -0.005519 0.057888 0.012732 0.061008 18.632527 7 Ag 0.090145 -0.005417 0.012758 0.057708 0.060764 0.047970 8 Ag 0.089849 -0.005439 0.012758 0.057965 0.013086 0.017427 9 Ag 0.089869 -0.005643 0.057851 0.012715 0.013069 0.056945 10 Ag 0.002828 0.075972 0.051309 0.051603 0.018042 0.013090 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004412 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002229 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000629 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000672 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003258 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000008 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090145 0.089849 0.089869 0.002828 0.055469 -0.002352 2 Ag -0.005417 -0.005439 -0.005643 0.075972 0.000022 0.000002 3 Ag 0.012758 0.012758 0.057851 0.051309 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051603 0.000376 -0.000124 5 Ag 0.060764 0.013086 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047970 0.017427 0.056945 0.013090 -0.004412 -0.002534 7 Ag 18.632011 0.056657 0.017358 0.013107 -0.004469 0.002286 8 Ag 0.056657 18.632296 0.048193 0.060836 -0.004324 0.002216 9 Ag 0.017358 0.048193 18.632791 0.060842 -0.004523 -0.002545 10 Ag 0.013107 0.060836 0.060842 18.627703 -0.000587 0.000047 11 N -0.004469 -0.004324 -0.004523 -0.000587 6.325454 0.462010 12 C 0.002286 0.002216 -0.002545 0.000047 0.462010 5.281208 13 C -0.002557 -0.002540 0.002287 0.000048 0.462042 -0.197098 14 C 0.000665 0.000680 -0.000636 -0.000021 -0.043333 0.452396 15 H -0.003246 -0.003281 0.001950 0.000047 -0.026620 0.328396 16 C -0.000634 -0.000622 0.000656 -0.000022 -0.043328 -0.028788 17 H 0.001951 0.001924 -0.003221 0.000052 -0.026614 0.006386 18 C 0.000010 0.000010 0.000012 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000013 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002229 -0.000629 0.001941 0.000672 -0.003258 0.000008 7 Ag -0.002557 0.000665 -0.003246 -0.000634 0.001951 0.000010 8 Ag -0.002540 0.000680 -0.003281 -0.000622 0.001924 0.000010 9 Ag 0.002287 -0.000636 0.001950 0.000656 -0.003221 0.000012 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197098 0.452396 0.328396 -0.028788 0.006386 -0.076327 13 C 5.281286 -0.028779 0.006385 0.452429 0.328401 -0.076346 14 C -0.028779 5.089207 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089150 -0.050679 0.527751 17 H 0.328401 -0.000958 -0.000069 -0.050679 0.482340 0.004416 18 C -0.076346 0.527751 0.004414 0.527751 0.004416 5.005402 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000013 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473478 -0.000076 -0.001647 20 H -0.000076 0.473490 -0.001647 21 H -0.001647 -0.001647 0.476903 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024430 6 Ag 0.022187 7 Ag 0.023088 8 Ag 0.022464 9 Ag 0.022184 10 Ag 0.025103 11 N -0.118685 12 C -0.212092 13 C -0.212239 14 C -0.178827 15 H 0.245400 16 C -0.178800 17 H 0.245357 18 C -0.166427 19 H 0.238580 20 H 0.238573 21 H 0.242887 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024430 6 Ag 0.022187 7 Ag 0.023088 8 Ag 0.022464 9 Ag 0.022184 10 Ag 0.025103 11 N -0.118685 12 C 0.033308 13 C 0.033119 14 C 0.059753 15 H 0.000000 16 C 0.059773 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0015 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8997 YY= -226.3549 ZZ= -236.6858 XY= 0.0516 XZ= 0.0423 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3747 ZZ= -21.7057 XY= 0.0516 XZ= 0.0423 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9176 YYY= 0.0406 ZZZ= 0.0408 XYY= 64.5358 XXY= 0.0004 XXZ= -0.0572 XZZ= 135.7822 YZZ= 0.0324 YYZ= 0.0038 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.2009 YYYY= -2406.1743 ZZZZ= -2207.0627 XXXY= 0.9697 XXXZ= 1.4011 YYYX= -0.1764 YYYZ= -0.0373 ZZZX= -0.1796 ZZZY= -0.2147 XXYY= -2540.3515 XXZZ= -3001.1791 YYZZ= -782.6897 XXYZ= 1.2822 YYXZ= 0.0181 ZZXY= -0.1617 N-N= 3.261274495168D+03 E-N=-1.023204253313D+04 KE= 7.865514671885D+02 Exact polarizability: 707.312 -0.078 410.401 -0.064 0.070 377.532 Approx polarizability:1513.025 -0.1221091.856 -0.076 0.1821004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Nov 10 03:49:29 2008, MaxMem= 1009254400 cpu: 42.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 18 IXYZ=3 IStep= 1. Leave Link 106 at Mon Nov 10 03:49:29 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2744892540 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Nov 10 03:49:30 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Mon Nov 10 03:49:36 2008, MaxMem= 1009254400 cpu: 214.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 10 03:49:36 2008, MaxMem= 1009254400 cpu: 5.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 10 03:49:37 2008, MaxMem= 1009254400 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564616181 DIIS: error= 3.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564616181 IErMin= 1 ErrMin= 3.50D-05 ErrMax= 3.50D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=2.05D-04 OVMax= 1.49D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.79D-06 CP: 1.00D+00 E= -1706.29564649718 Delta-E= -0.000000335378 Rises=F Damp=F DIIS: error= 4.59D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564649718 IErMin= 2 ErrMin= 4.59D-06 ErrMax= 4.59D-06 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.813D-01 0.108D+01 Coeff: -0.813D-01 0.108D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.88D-07 MaxDP=1.85D-05 DE=-3.35D-07 OVMax= 2.52D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.02D-07 CP: 1.00D+00 1.06D+00 E= -1706.29564650054 Delta-E= -0.000000003355 Rises=F Damp=F DIIS: error= 9.11D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564650054 IErMin= 3 ErrMin= 9.11D-07 ErrMax= 9.11D-07 EMaxC= 1.00D-01 BMatC= 9.59D-11 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-01 0.295D+00 0.729D+00 Coeff: -0.244D-01 0.295D+00 0.729D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=3.77D-06 DE=-3.36D-09 OVMax= 1.54D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.07D+00 7.68D-01 E= -1706.29564650018 Delta-E= 0.000000000357 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.29564650054 IErMin= 3 ErrMin= 9.11D-07 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 9.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.947D-02 0.104D+00 0.553D+00 0.352D+00 Coeff: -0.947D-02 0.104D+00 0.553D+00 0.352D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=2.81D-06 DE= 3.57D-10 OVMax= 1.05D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.99D-08 CP: 1.00D+00 1.07D+00 8.51D-01 4.22D-01 E= -1706.29564650085 Delta-E= -0.000000000666 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564650085 IErMin= 5 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 4.29D-12 BMatP= 9.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-04-0.514D-02 0.138D+00 0.165D+00 0.703D+00 Coeff: -0.372D-04-0.514D-02 0.138D+00 0.165D+00 0.703D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=7.02D-07 DE=-6.66D-10 OVMax= 1.44D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.07D+00 8.70D-01 4.44D-01 7.59D-01 E= -1706.29564650067 Delta-E= 0.000000000182 Rises=F Damp=F DIIS: error= 5.23D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564650085 IErMin= 6 ErrMin= 5.23D-08 ErrMax= 5.23D-08 EMaxC= 1.00D-01 BMatC= 8.07D-13 BMatP= 4.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.740D-03-0.113D-01 0.310D-01 0.745D-01 0.385D+00 0.520D+00 Coeff: 0.740D-03-0.113D-01 0.310D-01 0.745D-01 0.385D+00 0.520D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.58D-09 MaxDP=2.29D-07 DE= 1.82D-10 OVMax= 5.15D-07 SCF Done: E(RB+HF-LYP) = -1706.29564650 A.U. after 6 cycles Convg = 0.7580D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514670278D+02 PE=-1.023204251886D+04 EE= 4.477920916081D+03 Leave Link 502 at Mon Nov 10 03:49:57 2008, MaxMem= 1009254400 cpu: 753.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031880D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882865D-01 Leave Link 801 at Mon Nov 10 03:49:57 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.90D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.27D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.18D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.63D+05 Max=3.05D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.90D+05 Max=1.04D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.80D+06 Max=4.76D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.83D+07 Max=1.08D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.25D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.82D+08 Max=4.86D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.40D+08 Max=8.36D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.23D+09 Max=1.04D+11 LinEq1: Iter= 20 NonCon= 21 RMS=3.45D+09 Max=4.94D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.65D+09 Max=7.07D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.10D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.56D+09 Max=6.37D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.08D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.86D+09 Max=9.10D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.10D+09 Max=2.55D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.08D+09 Max=1.25D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.10D+09 Max=2.86D+11 LinEq1: Iter= 30 NonCon= 18 RMS=2.12D+09 Max=2.02D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.49D+09 Max=2.24D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.47D+09 Max=9.19D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.64D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.89D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.16D+08 Max=7.55D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.40D+08 Max=9.46D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.80D+08 Max=5.79D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.93D+08 Max=2.01D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.61D+08 Max=2.70D+10 LinEq1: Iter= 40 NonCon= 18 RMS=3.04D+08 Max=2.93D+10 LinEq1: Iter= 41 NonCon= 18 RMS=2.15D+08 Max=1.91D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.60D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.80D+07 Max=6.17D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.86D+07 Max=6.65D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.96D+07 Max=3.86D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.75D+07 Max=2.70D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.04D+07 Max=2.02D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.44D+07 Max=1.24D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.14D+07 Max=1.25D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.10D+06 Max=5.14D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.82D+06 Max=3.98D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.00D+06 Max=3.17D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.88D+06 Max=3.76D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.21D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.72D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.52D+05 Max=4.85D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.86D+05 Max=2.17D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.17D+05 Max=1.48D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.39D+05 Max=8.89D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.22D+05 Max=7.37D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.62D+04 Max=2.96D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.63D+04 Max=2.21D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.86D+04 Max=2.09D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.59D+04 Max=1.37D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.65D+04 Max=2.11D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.89D+03 Max=6.46D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.15D+03 Max=4.19D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.15D+03 Max=3.10D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.13D+03 Max=2.51D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.20D+03 Max=1.13D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.36D+02 Max=5.66D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.64D+02 Max=5.28D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.45D+02 Max=2.18D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.49D+01 Max=4.80D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.48D+01 Max=1.75D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.27D+00 Max=8.19D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.47D+00 Max=1.71D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.62D+00 Max=1.46D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.65D-01 Max=3.84D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.83D-01 Max=1.86D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.55D-01 Max=8.52D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.53D-02 Max=2.73D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.61D-02 Max=1.33D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.32D-03 Max=8.97D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.12D-03 Max=2.86D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.16D-04 Max=5.95D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.67D-04 Max=3.16D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.31D-05 Max=5.59D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.59D-05 Max=1.56D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.01D-05 Max=6.40D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.03D-06 Max=2.94D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.33D-06 Max=7.64D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.66D-07 Max=4.20D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.87D-07 Max=1.23D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.90D-08 Max=4.69D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.75D-08 Max=3.02D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.59D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.24D-09 Max=4.19D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.39D-09 Max=2.12D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707312D+03 2 -0.782945D-01 0.410401D+03 3 -0.402184D-01 0.697697D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.117257D+00 0.452902D+03 3 -0.556147D-01 0.663740D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979652D+03 2 -0.157251D+00 0.483354D+03 3 -0.826247D-01 0.629777D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510772D+00 0.541494D+03 3 -0.324078D+00 0.518077D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268005D+05 2 0.109600D+02 0.860937D+03 3 0.615837D+01 0.797521D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.61 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.259965D+01 0.252300D+04 3 0.117036D+01 0.683466D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644937D+03 2 0.263090D+01 -0.138734D+04 3 0.101765D+00 -0.141146D+01 -0.512975D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707312D+03-0.782945D-01-0.402184D-01 2-0.782945D-01 0.410401D+03 0.697697D-01 3-0.402184D-01 0.697697D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.117257D+00-0.556147D-01 2-0.117257D+00 0.452902D+03 0.663740D-01 3-0.556147D-01 0.663740D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979652D+03-0.157251D+00-0.826247D-01 2-0.157251D+00 0.483354D+03 0.629777D-01 3-0.826247D-01 0.629777D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510772D+00-0.324078D+00 2-0.510772D+00 0.541494D+03 0.518077D-01 3-0.324078D+00 0.518077D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268005D+05 0.109600D+02 0.615837D+01 2 0.109600D+02 0.860937D+03 0.797521D-01 3 0.615837D+01 0.797521D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.259965D+01 0.117036D+01 2 0.259965D+01 0.252300D+04 0.683466D+00 3 0.117036D+01 0.683466D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644937D+03 0.263090D+01 0.101765D+00 2 0.263090D+01-0.138734D+04-0.141146D+01 3 0.101765D+00-0.141146D+01-0.512975D+03 Leave Link 1002 at Mon Nov 10 05:17:11 2008, MaxMem= 1009254400 cpu: 252686.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67414 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45151 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002794 0.089883 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075604 -0.005518 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051501 0.057888 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051901 0.012732 5 Ag 0.002794 0.075604 0.051501 0.051901 18.628242 0.061006 6 Ag 0.089883 -0.005518 0.057888 0.012732 0.061006 18.632520 7 Ag 0.090146 -0.005416 0.012758 0.057708 0.060762 0.047971 8 Ag 0.089847 -0.005440 0.012757 0.057966 0.013086 0.017427 9 Ag 0.089868 -0.005644 0.057851 0.012715 0.013068 0.056945 10 Ag 0.002829 0.075969 0.051308 0.051602 0.018042 0.013090 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004412 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002232 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000631 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001940 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000011 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090146 0.089847 0.089868 0.002829 0.055469 -0.002352 2 Ag -0.005416 -0.005440 -0.005644 0.075969 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057851 0.051308 0.000365 -0.000060 4 Ag 0.057708 0.057966 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060762 0.013086 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047971 0.017427 0.056945 0.013090 -0.004412 -0.002534 7 Ag 18.632004 0.056657 0.017358 0.013108 -0.004470 0.002289 8 Ag 0.056657 18.632302 0.048192 0.060837 -0.004323 0.002213 9 Ag 0.017358 0.048192 18.632798 0.060844 -0.004522 -0.002545 10 Ag 0.013108 0.060837 0.060844 18.627702 -0.000587 0.000047 11 N -0.004470 -0.004323 -0.004522 -0.000587 6.325454 0.462009 12 C 0.002289 0.002213 -0.002545 0.000047 0.462009 5.281207 13 C -0.002557 -0.002540 0.002284 0.000048 0.462043 -0.197098 14 C 0.000663 0.000682 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000658 -0.000022 -0.043328 -0.028787 17 H 0.001950 0.001925 -0.003222 0.000052 -0.026614 0.006386 18 C 0.000012 0.000008 0.000009 0.000000 -0.035029 -0.076328 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002232 -0.000631 0.001940 0.000670 -0.003257 0.000011 7 Ag -0.002557 0.000663 -0.003246 -0.000635 0.001950 0.000012 8 Ag -0.002540 0.000682 -0.003282 -0.000621 0.001925 0.000008 9 Ag 0.002284 -0.000635 0.001951 0.000658 -0.003222 0.000009 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462043 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197098 0.452396 0.328396 -0.028787 0.006386 -0.076328 13 C 5.281287 -0.028780 0.006385 0.452428 0.328401 -0.076346 14 C -0.028780 5.089209 -0.050686 -0.057355 -0.000958 0.527750 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452428 -0.057355 -0.000958 5.089147 -0.050678 0.527753 17 H 0.328401 -0.000958 -0.000069 -0.050678 0.482340 0.004416 18 C -0.076346 0.527750 0.004414 0.527753 0.004416 5.005402 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024618 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024618 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473490 -0.001647 21 H -0.001647 -0.001647 0.476903 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024428 6 Ag 0.022191 7 Ag 0.023092 8 Ag 0.022460 9 Ag 0.022180 10 Ag 0.025105 11 N -0.118685 12 C -0.212092 13 C -0.212239 14 C -0.178828 15 H 0.245400 16 C -0.178798 17 H 0.245357 18 C -0.166427 19 H 0.238580 20 H 0.238573 21 H 0.242887 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024428 6 Ag 0.022191 7 Ag 0.023092 8 Ag 0.022460 9 Ag 0.022180 10 Ag 0.025105 11 N -0.118685 12 C 0.033309 13 C 0.033118 14 C 0.059752 15 H 0.000000 16 C 0.059775 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0005 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8997 YY= -226.3549 ZZ= -236.6859 XY= 0.0516 XZ= 0.0327 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3747 ZZ= -21.7057 XY= 0.0516 XZ= 0.0327 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9177 YYY= 0.0405 ZZZ= 0.0758 XYY= 64.5358 XXY= 0.0003 XXZ= 0.0469 XZZ= 135.7822 YZZ= 0.0324 YYZ= 0.0153 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1999 YYYY= -2406.1743 ZZZZ= -2207.0629 XXXY= 0.9704 XXXZ= 0.2439 YYYX= -0.1763 YYYZ= -0.0374 ZZZX= -0.4682 ZZZY= -0.2147 XXYY= -2540.3515 XXZZ= -3001.1794 YYZZ= -782.6897 XXYZ= 1.2819 YYXZ= -0.0764 ZZXY= -0.1615 N-N= 3.261274489254D+03 E-N=-1.023204252131D+04 KE= 7.865514670278D+02 Exact polarizability: 707.312 -0.078 410.401 -0.040 0.070 377.532 Approx polarizability:1513.025 -0.1231091.856 -0.032 0.1821004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Nov 10 05:17:13 2008, MaxMem= 1009254400 cpu: 46.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 18 IXYZ=3 IStep= 2. Leave Link 106 at Mon Nov 10 05:17:13 2008, MaxMem= 1009254400 cpu: 6.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2781096086 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Nov 10 05:17:14 2008, MaxMem= 1009254400 cpu: 6.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Mon Nov 10 05:17:22 2008, MaxMem= 1009254400 cpu: 376.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 10 05:17:22 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 10 05:17:23 2008, MaxMem= 1009254400 cpu: 18.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564646713 DIIS: error= 1.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564646713 IErMin= 1 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=1.08D-04 OVMax= 5.52D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 2.43D-06 CP: 1.00D+00 E= -1706.29564651859 Delta-E= -0.000000051468 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564651859 IErMin= 2 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 9.32D-09 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D+00 0.745D+00 Coeff: 0.255D+00 0.745D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.35D-07 MaxDP=8.73D-05 DE=-5.15D-08 OVMax= 7.51D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.26D-07 CP: 1.00D+00 9.54D-01 E= -1706.29564651924 Delta-E= -0.000000000646 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564651924 IErMin= 2 ErrMin= 1.04D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 8.57D-09 BMatP= 9.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-03 0.489D+00 0.510D+00 Coeff: 0.487D-03 0.489D+00 0.510D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.26D-07 MaxDP=3.98D-05 DE=-6.46D-10 OVMax= 4.45D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.97D-07 CP: 1.00D+00 9.97D-01 5.01D-01 E= -1706.29564652523 Delta-E= -0.000000005986 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564652523 IErMin= 4 ErrMin= 1.99D-06 ErrMax= 1.99D-06 EMaxC= 1.00D-01 BMatC= 4.39D-10 BMatP= 8.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-02 0.285D+00 0.325D+00 0.398D+00 Coeff: -0.709D-02 0.285D+00 0.325D+00 0.398D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=5.53D-06 DE=-5.99D-09 OVMax= 9.50D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 7.41D-08 CP: 1.00D+00 9.97D-01 5.38D-01 5.04D-01 E= -1706.29564652591 Delta-E= -0.000000000685 Rises=F Damp=F DIIS: error= 4.46D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564652591 IErMin= 5 ErrMin= 4.46D-07 ErrMax= 4.46D-07 EMaxC= 1.00D-01 BMatC= 2.70D-11 BMatP= 4.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-02 0.974D-01 0.120D+00 0.217D+00 0.570D+00 Coeff: -0.442D-02 0.974D-01 0.120D+00 0.217D+00 0.570D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.78D-08 MaxDP=2.23D-06 DE=-6.85D-10 OVMax= 4.32D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.74D-08 CP: 1.00D+00 9.98D-01 5.38D-01 5.99D-01 4.61D-01 E= -1706.29564652591 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564652591 IErMin= 6 ErrMin= 1.85D-07 ErrMax= 1.85D-07 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 2.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-02 0.168D-01 0.263D-01 0.791D-01 0.422D+00 0.458D+00 Coeff: -0.204D-02 0.168D-01 0.263D-01 0.791D-01 0.422D+00 0.458D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=1.32D-06 DE= 1.82D-12 OVMax= 2.44D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.30D-09 CP: 1.00D+00 9.98D-01 5.38D-01 5.55D-01 7.25D-01 CP: 4.27D-01 E= -1706.29564652700 Delta-E= -0.000000001090 Rises=F Damp=F DIIS: error= 4.99D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564652700 IErMin= 7 ErrMin= 4.99D-08 ErrMax= 4.99D-08 EMaxC= 1.00D-01 BMatC= 7.94D-13 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.871D-03 0.205D-02 0.597D-02 0.299D-01 0.211D+00 0.287D+00 Coeff-Com: 0.465D+00 Coeff: -0.871D-03 0.205D-02 0.597D-02 0.299D-01 0.211D+00 0.287D+00 Coeff: 0.465D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.22D-09 MaxDP=3.78D-07 DE=-1.09D-09 OVMax= 6.69D-07 SCF Done: E(RB+HF-LYP) = -1706.29564653 A.U. after 7 cycles Convg = 0.8216D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865520737572D+02 PE=-1.023205026741D+04 EE= 4.477924437518D+03 Leave Link 502 at Mon Nov 10 05:17:46 2008, MaxMem= 1009254400 cpu: 894.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031835D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882427D-01 Leave Link 801 at Mon Nov 10 05:17:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.13D+02 Max=1.45D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.85D+02 Max=2.88D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.23D+03 Max=9.60D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.39D+04 Max=3.47D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.91D+04 Max=5.18D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.34D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.90D+05 Max=2.43D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.18D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.63D+05 Max=3.05D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.89D+05 Max=1.04D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.80D+06 Max=4.76D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.85D+07 Max=1.09D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.09D+08 Max=2.26D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.04D+08 Max=3.91D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.39D+08 Max=8.39D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.40D+09 Max=1.30D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.51D+09 Max=4.59D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.95D+09 Max=7.63D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.12D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.61D+09 Max=6.45D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.88D+09 Max=9.13D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.10D+09 Max=2.53D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.08D+09 Max=1.43D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.04D+09 Max=1.25D+11 LinEq1: Iter= 29 NonCon= 19 RMS=1.98D+09 Max=2.73D+11 LinEq1: Iter= 30 NonCon= 19 RMS=1.96D+09 Max=1.86D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.23D+09 Max=1.72D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.44D+09 Max=8.89D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.14D+09 Max=7.51D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.15D+09 Max=8.90D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.25D+08 Max=7.53D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.49D+08 Max=9.62D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.83D+08 Max=5.83D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.95D+08 Max=1.92D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.20D+08 Max=2.19D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.41D+08 Max=2.69D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.96D+08 Max=2.09D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.56D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.79D+07 Max=6.14D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.88D+07 Max=6.70D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.99D+07 Max=3.94D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.74D+07 Max=2.72D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.03D+07 Max=1.99D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.45D+07 Max=1.26D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.14D+07 Max=1.25D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.16D+06 Max=5.18D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.90D+06 Max=4.21D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.00D+06 Max=3.13D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.87D+06 Max=3.89D+08 LinEq1: Iter= 54 NonCon= 13 RMS=2.21D+06 Max=1.18D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.28D+06 Max=7.68D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.42D+05 Max=4.90D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.79D+05 Max=2.17D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.15D+05 Max=1.46D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.37D+05 Max=8.84D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.21D+05 Max=7.28D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.69D+04 Max=2.93D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.73D+04 Max=2.22D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.02D+04 Max=2.22D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.71D+04 Max=1.51D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.70D+04 Max=2.16D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.01D+04 Max=6.44D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.22D+03 Max=4.00D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.17D+03 Max=3.14D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.13D+03 Max=2.53D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.21D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.40D+02 Max=5.66D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.66D+02 Max=5.30D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.47D+02 Max=2.20D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.60D+01 Max=5.13D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.53D+01 Max=1.82D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.07D+00 Max=7.98D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.39D+00 Max=1.70D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.47D+00 Max=1.04D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.40D-01 Max=3.82D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.69D-01 Max=1.62D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.51D-01 Max=8.28D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.50D-02 Max=2.61D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.59D-02 Max=1.26D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.11D-03 Max=8.70D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.07D-03 Max=2.91D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.08D-04 Max=5.93D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.68D-04 Max=3.15D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.32D-05 Max=5.56D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.57D-05 Max=1.59D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.01D-05 Max=5.91D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.02D-06 Max=2.93D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.33D-06 Max=7.61D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.83D-07 Max=4.31D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.88D-07 Max=1.27D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.84D-08 Max=4.69D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.72D-08 Max=3.01D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.58D-08 Max=9.97D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.24D-09 Max=4.15D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.36D-09 Max=2.14D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.63D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707299D+03 2 -0.712134D-01 0.410397D+03 3 -0.518449D-01 0.697545D-01 0.377533D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853838D+03 2 -0.109754D+00 0.452897D+03 3 -0.678327D-01 0.663598D-01 0.419281D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979633D+03 2 -0.149409D+00 0.483350D+03 3 -0.965791D-01 0.629606D-01 0.449305D+03 Isotropic polarizability for W= 0.072323 637.43 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152153D+04 2 -0.500680D+00 0.541491D+03 3 -0.343077D+00 0.517941D-01 0.506884D+03 Isotropic polarizability for W= 0.088645 856.63 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267972D+05 2 0.109390D+02 0.860943D+03 3 0.633563D+01 0.796735D-01 0.818730D+03 Isotropic polarizability for W= 0.123144 -8372.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196160D+03 2 0.263257D+01 0.252339D+04 3 0.117491D+01 0.683629D+00 0.191410D+04 Isotropic polarizability for W= 0.140195 1413.77 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644869D+03 2 0.266294D+01 -0.138642D+04 3 0.335727D-02 -0.141111D+01 -0.512413D+03 Isotropic polarizability for W= 0.154452 -847.90 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707299D+03-0.712134D-01-0.518449D-01 2-0.712134D-01 0.410397D+03 0.697545D-01 3-0.518449D-01 0.697545D-01 0.377533D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853838D+03-0.109754D+00-0.678327D-01 2-0.109754D+00 0.452897D+03 0.663598D-01 3-0.678327D-01 0.663598D-01 0.419281D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979633D+03-0.149409D+00-0.965791D-01 2-0.149409D+00 0.483350D+03 0.629606D-01 3-0.965791D-01 0.629606D-01 0.449305D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152153D+04-0.500680D+00-0.343077D+00 2-0.500680D+00 0.541491D+03 0.517941D-01 3-0.343077D+00 0.517941D-01 0.506884D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267972D+05 0.109390D+02 0.633563D+01 2 0.109390D+02 0.860943D+03 0.796735D-01 3 0.633563D+01 0.796735D-01 0.818730D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196160D+03 0.263257D+01 0.117491D+01 2 0.263257D+01 0.252339D+04 0.683629D+00 3 0.117491D+01 0.683629D+00 0.191410D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644869D+03 0.266294D+01 0.335727D-02 2 0.266294D+01-0.138642D+04-0.141111D+01 3 0.335727D-02-0.141111D+01-0.512413D+03 Leave Link 1002 at Mon Nov 10 06:36:20 2008, MaxMem= 1009254400 cpu: 225514.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37982 -10.26557 -10.26555 -10.24991 -10.24090 Alpha occ. eigenvalues -- -10.24086 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24224 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98557 -0.84018 -0.80083 -0.66788 Alpha occ. eigenvalues -- -0.66355 -0.56440 -0.51696 -0.50580 -0.46912 Alpha occ. eigenvalues -- -0.44383 -0.43230 -0.40201 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32917 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27572 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00891 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12165 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13652 0.13683 0.15779 0.16214 0.16769 Alpha virt. eigenvalues -- 0.19889 0.21075 0.21249 0.21328 0.21554 Alpha virt. eigenvalues -- 0.21672 0.21767 0.23983 0.24624 0.25630 Alpha virt. eigenvalues -- 0.25763 0.26112 0.27195 0.27484 0.28513 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30098 0.30796 0.31647 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34498 0.34794 0.35376 Alpha virt. eigenvalues -- 0.36582 0.37030 0.37685 0.38979 0.40923 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44333 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54775 0.55208 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57156 0.57401 0.57992 0.58717 0.58768 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62721 0.63446 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68723 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76639 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94881 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03044 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06547 1.08507 1.08745 1.08948 Alpha virt. eigenvalues -- 1.09592 1.12253 1.12385 1.12991 1.13201 Alpha virt. eigenvalues -- 1.13331 1.14224 1.19710 1.20959 1.21195 Alpha virt. eigenvalues -- 1.38329 1.45150 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67164 1.82796 1.83369 2.60539 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658799 -0.008757 -0.001490 -0.001596 0.002793 0.089881 2 Ag -0.008757 18.957051 0.086089 0.085710 0.075602 -0.005520 3 Ag -0.001490 0.086089 18.628681 0.016833 0.051500 0.057888 4 Ag -0.001596 0.085710 0.016833 18.629527 0.051901 0.012731 5 Ag 0.002793 0.075602 0.051500 0.051901 18.628243 0.061007 6 Ag 0.089881 -0.005520 0.057888 0.012731 0.061007 18.632530 7 Ag 0.090145 -0.005415 0.012759 0.057707 0.060762 0.047968 8 Ag 0.089848 -0.005438 0.012758 0.057964 0.013086 0.017426 9 Ag 0.089867 -0.005644 0.057851 0.012715 0.013069 0.056949 10 Ag 0.002828 0.075970 0.051308 0.051603 0.018043 0.013090 11 N 0.055473 0.000022 0.000365 0.000376 -0.000586 -0.004414 12 C -0.002360 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002337 0.000002 -0.000124 -0.000060 0.000047 0.002232 14 C -0.002418 0.000000 0.000000 0.000063 -0.000022 -0.000632 15 H 0.012411 -0.000001 -0.000021 -0.000298 0.000051 0.001942 16 C -0.002405 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003258 18 C -0.003743 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002385 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002381 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090145 0.089848 0.089867 0.002828 0.055473 -0.002360 2 Ag -0.005415 -0.005438 -0.005644 0.075970 0.000022 0.000002 3 Ag 0.012759 0.012758 0.057851 0.051308 0.000365 -0.000060 4 Ag 0.057707 0.057964 0.012715 0.051603 0.000376 -0.000124 5 Ag 0.060762 0.013086 0.013069 0.018043 -0.000586 0.000049 6 Ag 0.047968 0.017426 0.056949 0.013090 -0.004414 -0.002534 7 Ag 18.632008 0.056657 0.017357 0.013107 -0.004467 0.002289 8 Ag 0.056657 18.632300 0.048190 0.060836 -0.004321 0.002216 9 Ag 0.017357 0.048190 18.632801 0.060843 -0.004525 -0.002546 10 Ag 0.013107 0.060836 0.060843 18.627705 -0.000587 0.000047 11 N -0.004467 -0.004321 -0.004525 -0.000587 6.325429 0.462060 12 C 0.002289 0.002216 -0.002546 0.000047 0.462060 5.281227 13 C -0.002558 -0.002541 0.002286 0.000048 0.462033 -0.197084 14 C 0.000666 0.000684 -0.000637 -0.000021 -0.043369 0.452335 15 H -0.003249 -0.003285 0.001952 0.000047 -0.026619 0.328398 16 C -0.000635 -0.000621 0.000656 -0.000022 -0.043334 -0.028784 17 H 0.001951 0.001925 -0.003222 0.000052 -0.026614 0.006386 18 C 0.000011 0.000008 0.000011 0.000000 -0.035013 -0.076352 19 H -0.000293 -0.000291 0.000152 0.000001 0.003480 -0.018049 20 H 0.000152 0.000149 -0.000291 0.000001 0.003477 0.000808 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004173 13 14 15 16 17 18 1 Ag -0.002337 -0.002418 0.012411 -0.002405 0.012333 -0.003743 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000063 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002232 -0.000632 0.001942 0.000670 -0.003258 0.000010 7 Ag -0.002558 0.000666 -0.003249 -0.000635 0.001951 0.000011 8 Ag -0.002541 0.000684 -0.003285 -0.000621 0.001925 0.000008 9 Ag 0.002286 -0.000637 0.001952 0.000656 -0.003222 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462033 -0.043369 -0.026619 -0.043334 -0.026614 -0.035013 12 C -0.197084 0.452335 0.328398 -0.028784 0.006386 -0.076352 13 C 5.281301 -0.028801 0.006383 0.452399 0.328402 -0.076330 14 C -0.028801 5.089390 -0.050718 -0.057313 -0.000959 0.527811 15 H 0.006383 -0.050718 0.482311 -0.000958 -0.000069 0.004416 16 C 0.452399 -0.057313 -0.000958 5.089097 -0.050680 0.527777 17 H 0.328402 -0.000959 -0.000069 -0.050680 0.482342 0.004417 18 C -0.076330 0.527811 0.004416 0.527777 0.004417 5.005317 19 H 0.000809 0.312921 0.001977 0.004614 0.000004 -0.018127 20 H -0.018047 0.004619 0.000004 0.312881 0.001972 -0.018150 21 H 0.004177 -0.024616 -0.000068 -0.024605 -0.000068 0.324397 19 20 21 1 Ag 0.002385 0.002381 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000149 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003480 0.003477 -0.000182 12 C -0.018049 0.000808 0.004173 13 C 0.000809 -0.018047 0.004177 14 C 0.312921 0.004619 -0.024616 15 H 0.001977 0.000004 -0.000068 16 C 0.004614 0.312881 -0.024605 17 H 0.000004 0.001972 -0.000068 18 C -0.018127 -0.018150 0.324397 19 H 0.473222 -0.000076 -0.001639 20 H -0.000076 0.473490 -0.001647 21 H -0.001639 -0.001647 0.476887 Mulliken atomic charges: 1 1 Ag -0.084405 2 Ag -0.249672 3 Ag 0.025910 4 Ag 0.024981 5 Ag 0.024428 6 Ag 0.022187 7 Ag 0.023091 8 Ag 0.022462 9 Ag 0.022180 10 Ag 0.025103 11 N -0.118685 12 C -0.212098 13 C -0.212238 14 C -0.178984 15 H 0.245396 16 C -0.178778 17 H 0.245356 18 C -0.166458 19 H 0.238770 20 H 0.238575 21 H 0.242880 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084405 2 Ag -0.249672 3 Ag 0.025910 4 Ag 0.024981 5 Ag 0.024428 6 Ag 0.022187 7 Ag 0.023091 8 Ag 0.022462 9 Ag 0.022180 10 Ag 0.025103 11 N -0.118685 12 C 0.033298 13 C 0.033118 14 C 0.059786 15 H 0.000000 16 C 0.059797 17 H 0.000000 18 C 0.076423 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.8706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0015 Z= -0.0010 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9042 YY= -226.3530 ZZ= -236.6856 XY= 0.0505 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0767 YY= -11.3721 ZZ= -21.7046 XY= 0.0505 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.8573 YYY= 0.0467 ZZZ= 0.0583 XYY= 64.5230 XXY= -0.0029 XXZ= -0.0051 XZZ= 135.7775 YZZ= 0.0332 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.9152 YYYY= -2406.1531 ZZZZ= -2207.0642 XXXY= 1.0943 XXXZ= 0.8228 YYYX= -0.2225 YYYZ= -0.0373 ZZZX= -0.3240 ZZZY= -0.2147 XXYY= -2540.2802 XXZZ= -3001.1374 YYZZ= -782.6880 XXYZ= 1.2821 YYXZ= -0.0292 ZZXY= -0.1707 N-N= 3.261278109609D+03 E-N=-1.023205024808D+04 KE= 7.865520737572D+02 Exact polarizability: 707.299 -0.071 410.397 -0.052 0.070 377.533 Approx polarizability:1513.011 -0.1171091.853 -0.054 0.1821004.306 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Nov 10 06:36:24 2008, MaxMem= 1009254400 cpu: 50.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 19 IXYZ=1 IStep= 1. Leave Link 106 at Mon Nov 10 06:36:25 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2708961528 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Nov 10 06:36:25 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Mon Nov 10 06:36:33 2008, MaxMem= 1009254400 cpu: 326.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 10 06:36:33 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 10 06:36:34 2008, MaxMem= 1009254400 cpu: 12.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564648264 DIIS: error= 1.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564648264 IErMin= 1 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=1.08D-04 OVMax= 5.51D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 2.43D-06 CP: 1.00D+00 E= -1706.29564653379 Delta-E= -0.000000051146 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564653379 IErMin= 2 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 9.33D-09 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D+00 0.745D+00 Coeff: 0.255D+00 0.745D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.35D-07 MaxDP=8.73D-05 DE=-5.11D-08 OVMax= 7.51D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.26D-07 CP: 1.00D+00 9.54D-01 E= -1706.29564653467 Delta-E= -0.000000000887 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564653467 IErMin= 2 ErrMin= 1.04D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 8.55D-09 BMatP= 9.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-03 0.489D+00 0.511D+00 Coeff: 0.425D-03 0.489D+00 0.511D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.25D-07 MaxDP=3.98D-05 DE=-8.87D-10 OVMax= 4.45D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 9.97D-01 5.02D-01 E= -1706.29564654799 Delta-E= -0.000000013313 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564654799 IErMin= 4 ErrMin= 2.01D-06 ErrMax= 2.01D-06 EMaxC= 1.00D-01 BMatC= 4.35D-10 BMatP= 8.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-02 0.284D+00 0.324D+00 0.399D+00 Coeff: -0.711D-02 0.284D+00 0.324D+00 0.399D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=5.48D-06 DE=-1.33D-08 OVMax= 9.21D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 7.31D-08 CP: 1.00D+00 9.97D-01 5.38D-01 5.10D-01 E= -1706.29564654836 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 4.42D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564654836 IErMin= 5 ErrMin= 4.42D-07 ErrMax= 4.42D-07 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 4.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-02 0.963D-01 0.118D+00 0.216D+00 0.573D+00 Coeff: -0.441D-02 0.963D-01 0.118D+00 0.216D+00 0.573D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.66D-08 MaxDP=2.12D-06 DE=-3.77D-10 OVMax= 4.26D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.72D-08 CP: 1.00D+00 9.98D-01 5.39D-01 6.00D-01 4.69D-01 E= -1706.29564654840 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564654840 IErMin= 6 ErrMin= 1.79D-07 ErrMax= 1.79D-07 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 2.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-02 0.167D-01 0.262D-01 0.791D-01 0.423D+00 0.457D+00 Coeff: -0.203D-02 0.167D-01 0.262D-01 0.791D-01 0.423D+00 0.457D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=1.28D-06 DE=-4.09D-11 OVMax= 2.43D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.33D-09 CP: 1.00D+00 9.98D-01 5.38D-01 5.59D-01 7.30D-01 CP: 4.22D-01 E= -1706.29564654725 Delta-E= 0.000000001152 Rises=F Damp=F DIIS: error= 4.89D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29564654840 IErMin= 7 ErrMin= 4.89D-08 ErrMax= 4.89D-08 EMaxC= 1.00D-01 BMatC= 7.95D-13 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-03 0.203D-02 0.594D-02 0.299D-01 0.212D+00 0.287D+00 Coeff-Com: 0.464D+00 Coeff: -0.868D-03 0.203D-02 0.594D-02 0.299D-01 0.212D+00 0.287D+00 Coeff: 0.464D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.21D-09 MaxDP=3.76D-07 DE= 1.15D-09 OVMax= 6.69D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 3.56D-09 CP: 1.00D+00 9.98D-01 5.39D-01 5.71D-01 6.79D-01 CP: 5.44D-01 5.88D-01 E= -1706.29564654880 Delta-E= -0.000000001543 Rises=F Damp=F DIIS: error= 1.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29564654880 IErMin= 8 ErrMin= 1.40D-08 ErrMax= 1.40D-08 EMaxC= 1.00D-01 BMatC= 5.42D-14 BMatP= 7.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-03 0.413D-04 0.160D-02 0.113D-01 0.908D-01 0.129D+00 Coeff-Com: 0.270D+00 0.498D+00 Coeff: -0.342D-03 0.413D-04 0.160D-02 0.113D-01 0.908D-01 0.129D+00 Coeff: 0.270D+00 0.498D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.54D-09 MaxDP=1.22D-07 DE=-1.54D-09 OVMax= 1.90D-07 SCF Done: E(RB+HF-LYP) = -1706.29564655 A.U. after 8 cycles Convg = 0.2542D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865508637765D+02 PE=-1.023203484881D+04 EE= 4.477917442331D+03 Leave Link 502 at Mon Nov 10 06:36:58 2008, MaxMem= 1009254400 cpu: 1004.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031929D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44883311D-01 Leave Link 801 at Mon Nov 10 06:36:59 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.98D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.87D+02 Max=2.93D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.32D+03 Max=9.66D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.41D+04 Max=3.51D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.96D+04 Max=5.16D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.24D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.92D+05 Max=2.45D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.19D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.63D+05 Max=3.05D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.90D+05 Max=1.04D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.80D+06 Max=4.76D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.04D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.81D+07 Max=1.07D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.25D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.48D+08 Max=4.27D+10 LinEq1: Iter= 18 NonCon= 21 RMS=7.82D+08 Max=8.34D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.11D+09 Max=9.15D+10 LinEq1: Iter= 20 NonCon= 21 RMS=3.07D+09 Max=4.53D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.54D+09 Max=6.89D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.09D+09 Max=3.76D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.58D+09 Max=6.41D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.86D+09 Max=9.10D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.11D+09 Max=2.58D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.18D+09 Max=1.46D+11 LinEq1: Iter= 28 NonCon= 20 RMS=2.03D+09 Max=1.31D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.15D+09 Max=2.96D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.17D+09 Max=2.21D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.42D+09 Max=1.73D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.48D+09 Max=9.40D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.66D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.86D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.26D+08 Max=7.31D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.31D+08 Max=9.31D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.77D+08 Max=5.73D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.92D+08 Max=1.77D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.18D+08 Max=2.16D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.40D+08 Max=2.69D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.95D+08 Max=2.05D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.53D+08 Max=1.28D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.71D+07 Max=6.09D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.85D+07 Max=6.66D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.94D+07 Max=3.78D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.71D+07 Max=2.66D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.02D+07 Max=2.00D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.43D+07 Max=1.23D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.15D+07 Max=1.26D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.07D+06 Max=5.10D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.83D+06 Max=4.01D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.01D+06 Max=3.13D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.86D+06 Max=3.74D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.22D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.30D+06 Max=7.78D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.64D+05 Max=4.82D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.93D+05 Max=2.18D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.20D+05 Max=1.47D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.40D+05 Max=8.90D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.23D+05 Max=7.57D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.65D+04 Max=3.03D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.70D+04 Max=2.22D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.97D+04 Max=2.01D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.66D+04 Max=1.40D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.56D+04 Max=1.98D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.73D+03 Max=6.84D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.08D+03 Max=4.54D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.13D+03 Max=3.13D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.14D+03 Max=2.53D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.21D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.37D+02 Max=5.65D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.65D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.19D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.57D+01 Max=5.11D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.52D+01 Max=1.82D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.13D+00 Max=7.98D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.39D+00 Max=2.07D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.66D+00 Max=1.04D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.37D-01 Max=3.80D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.70D-01 Max=1.56D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.52D-01 Max=8.24D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.59D-02 Max=3.02D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.64D-02 Max=1.43D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.56D-03 Max=9.17D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.20D-03 Max=2.77D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.20D-04 Max=5.89D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.67D-04 Max=3.16D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.30D-05 Max=5.56D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.56D-05 Max=1.59D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.02D-05 Max=5.90D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.05D-06 Max=2.95D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.34D-06 Max=7.70D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.88D-07 Max=4.34D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.91D-07 Max=1.27D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.94D-08 Max=4.71D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.78D-08 Max=3.03D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.60D-08 Max=1.01D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.29D-09 Max=4.21D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.41D-09 Max=2.12D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.07D-09 Max=5.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707324D+03 2 -0.853200D-01 0.410406D+03 3 -0.518770D-01 0.697785D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853867D+03 2 -0.124715D+00 0.452906D+03 3 -0.678627D-01 0.663837D-01 0.419279D+03 Isotropic polarizability for W= 0.058042 575.35 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979670D+03 2 -0.165039D+00 0.483358D+03 3 -0.966111D-01 0.629838D-01 0.449303D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152164D+04 2 -0.520849D+00 0.541498D+03 3 -0.343134D+00 0.518184D-01 0.506882D+03 Isotropic polarizability for W= 0.088645 856.67 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268040D+05 2 0.109874D+02 0.860932D+03 3 0.633657D+01 0.796647D-01 0.818714D+03 Isotropic polarizability for W= 0.123144 -8374.77 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196232D+03 2 0.256704D+01 0.252261D+04 3 0.117454D+01 0.683113D+00 0.191383D+04 Isotropic polarizability for W= 0.140195 1413.40 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645005D+03 2 0.259932D+01 -0.138826D+04 3 0.464094D-02 -0.141237D+01 -0.513538D+03 Isotropic polarizability for W= 0.154452 -848.93 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707324D+03-0.853200D-01-0.518770D-01 2-0.853200D-01 0.410406D+03 0.697785D-01 3-0.518770D-01 0.697785D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853867D+03-0.124715D+00-0.678627D-01 2-0.124715D+00 0.452906D+03 0.663837D-01 3-0.678627D-01 0.663837D-01 0.419279D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979670D+03-0.165039D+00-0.966111D-01 2-0.165039D+00 0.483358D+03 0.629838D-01 3-0.966111D-01 0.629838D-01 0.449303D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152164D+04-0.520849D+00-0.343134D+00 2-0.520849D+00 0.541498D+03 0.518184D-01 3-0.343134D+00 0.518184D-01 0.506882D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268040D+05 0.109874D+02 0.633657D+01 2 0.109874D+02 0.860932D+03 0.796647D-01 3 0.633657D+01 0.796647D-01 0.818714D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196232D+03 0.256704D+01 0.117454D+01 2 0.256704D+01 0.252261D+04 0.683113D+00 3 0.117454D+01 0.683113D+00 0.191383D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645005D+03 0.259932D+01 0.464094D-02 2 0.259932D+01-0.138826D+04-0.141237D+01 3 0.464094D-02-0.141237D+01-0.513538D+03 Leave Link 1002 at Mon Nov 10 08:00:32 2008, MaxMem= 1009254400 cpu: 241546.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26558 -10.26557 -10.24989 -10.24094 Alpha occ. eigenvalues -- -10.24090 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57531 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21256 -0.98558 -0.84017 -0.80080 -0.66786 Alpha occ. eigenvalues -- -0.66351 -0.56438 -0.51698 -0.50571 -0.46909 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40193 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36192 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33243 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31255 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29909 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12160 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13649 0.13680 0.15777 0.16214 0.16765 Alpha virt. eigenvalues -- 0.19881 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21762 0.23985 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26110 0.27195 0.27484 0.28511 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35383 Alpha virt. eigenvalues -- 0.36590 0.37027 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42080 0.43031 0.44334 0.45500 0.47382 Alpha virt. eigenvalues -- 0.53072 0.54768 0.55190 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57399 0.57998 0.58717 0.58772 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62724 0.63457 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67470 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68721 0.71431 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92014 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94878 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03041 1.04123 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06543 1.08507 1.08750 1.08945 Alpha virt. eigenvalues -- 1.09592 1.12212 1.12373 1.12990 1.13199 Alpha virt. eigenvalues -- 1.13331 1.14210 1.19710 1.20959 1.21189 Alpha virt. eigenvalues -- 1.38347 1.45153 1.51883 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67167 1.82796 1.83370 2.60543 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658801 -0.008756 -0.001492 -0.001593 0.002795 0.089884 2 Ag -0.008756 18.957047 0.086089 0.085709 0.075603 -0.005518 3 Ag -0.001492 0.086089 18.628683 0.016833 0.051501 0.057888 4 Ag -0.001593 0.085709 0.016833 18.629520 0.051900 0.012732 5 Ag 0.002795 0.075603 0.051501 0.051900 18.628239 0.061007 6 Ag 0.089884 -0.005518 0.057888 0.012732 0.061007 18.632516 7 Ag 0.090146 -0.005417 0.012758 0.057709 0.060764 0.047973 8 Ag 0.089848 -0.005441 0.012757 0.057966 0.013086 0.017428 9 Ag 0.089870 -0.005642 0.057851 0.012715 0.013068 0.056940 10 Ag 0.002830 0.075971 0.051309 0.051602 0.018042 0.013090 11 N 0.055464 0.000022 0.000365 0.000376 -0.000586 -0.004410 12 C -0.002344 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002343 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002406 0.000000 0.000000 0.000062 -0.000022 -0.000628 15 H 0.012395 -0.000001 -0.000022 -0.000297 0.000051 0.001939 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012334 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003750 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002387 0.000000 0.000000 -0.000011 0.000001 0.000150 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000368 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090146 0.089848 0.089870 0.002830 0.055464 -0.002344 2 Ag -0.005417 -0.005441 -0.005642 0.075971 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057851 0.051309 0.000365 -0.000060 4 Ag 0.057709 0.057966 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060764 0.013086 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047973 0.017428 0.056940 0.013090 -0.004410 -0.002533 7 Ag 18.632006 0.056657 0.017359 0.013108 -0.004471 0.002286 8 Ag 0.056657 18.632298 0.048195 0.060837 -0.004325 0.002213 9 Ag 0.017359 0.048195 18.632787 0.060843 -0.004520 -0.002545 10 Ag 0.013108 0.060837 0.060843 18.627701 -0.000587 0.000047 11 N -0.004471 -0.004325 -0.004520 -0.000587 6.325479 0.461959 12 C 0.002286 0.002213 -0.002545 0.000047 0.461959 5.281191 13 C -0.002556 -0.002539 0.002284 0.000048 0.462052 -0.197111 14 C 0.000661 0.000679 -0.000634 -0.000021 -0.043297 0.452457 15 H -0.003243 -0.003279 0.001950 0.000047 -0.026622 0.328394 16 C -0.000635 -0.000622 0.000658 -0.000022 -0.043321 -0.028792 17 H 0.001950 0.001924 -0.003221 0.000052 -0.026613 0.006387 18 C 0.000012 0.000009 0.000010 0.000000 -0.035046 -0.076303 19 H -0.000293 -0.000291 0.000152 0.000001 0.003473 -0.018068 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004176 13 14 15 16 17 18 1 Ag -0.002343 -0.002406 0.012395 -0.002406 0.012334 -0.003750 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000297 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000628 0.001939 0.000671 -0.003257 0.000009 7 Ag -0.002556 0.000661 -0.003243 -0.000635 0.001950 0.000012 8 Ag -0.002539 0.000679 -0.003279 -0.000622 0.001924 0.000009 9 Ag 0.002284 -0.000634 0.001950 0.000658 -0.003221 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462052 -0.043297 -0.026622 -0.043321 -0.026613 -0.035046 12 C -0.197111 0.452457 0.328394 -0.028792 0.006387 -0.076303 13 C 5.281272 -0.028758 0.006386 0.452458 0.328399 -0.076363 14 C -0.028758 5.089025 -0.050654 -0.057397 -0.000958 0.527690 15 H 0.006386 -0.050654 0.482264 -0.000958 -0.000069 0.004413 16 C 0.452458 -0.057397 -0.000958 5.089200 -0.050677 0.527727 17 H 0.328399 -0.000958 -0.000069 -0.050677 0.482338 0.004416 18 C -0.076363 0.527690 0.004413 0.527727 0.004416 5.005491 19 H 0.000805 0.312863 0.001967 0.004634 0.000004 -0.018166 20 H -0.018066 0.004629 0.000004 0.312881 0.001973 -0.018132 21 H 0.004176 -0.024619 -0.000068 -0.024620 -0.000068 0.324384 19 20 21 1 Ag 0.002387 0.002380 0.000368 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000150 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003473 0.003477 -0.000182 12 C -0.018068 0.000807 0.004176 13 C 0.000805 -0.018066 0.004176 14 C 0.312863 0.004629 -0.024619 15 H 0.001967 0.000004 -0.000068 16 C 0.004634 0.312881 -0.024620 17 H 0.000004 0.001973 -0.000068 18 C -0.018166 -0.018132 0.324384 19 H 0.473732 -0.000076 -0.001655 20 H -0.000076 0.473489 -0.001647 21 H -0.001655 -0.001647 0.476916 Mulliken atomic charges: 1 1 Ag -0.084409 2 Ag -0.249669 3 Ag 0.025910 4 Ag 0.024985 5 Ag 0.024430 6 Ag 0.022191 7 Ag 0.023090 8 Ag 0.022462 9 Ag 0.022184 10 Ag 0.025105 11 N -0.118685 12 C -0.212087 13 C -0.212240 14 C -0.178671 15 H 0.245405 16 C -0.178820 17 H 0.245358 18 C -0.166399 19 H 0.238391 20 H 0.238571 21 H 0.242897 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084409 2 Ag -0.249669 3 Ag 0.025910 4 Ag 0.024985 5 Ag 0.024430 6 Ag 0.022191 7 Ag 0.023090 8 Ag 0.022462 9 Ag 0.022184 10 Ag 0.025105 11 N -0.118685 12 C 0.033318 13 C 0.033118 14 C 0.059720 15 H 0.000000 16 C 0.059752 17 H 0.000000 18 C 0.076499 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0021 Z= -0.0010 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8952 YY= -226.3567 ZZ= -236.6861 XY= 0.0528 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0842 YY= -11.3774 ZZ= -21.7068 XY= 0.0528 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9786 YYY= 0.0344 ZZZ= 0.0583 XYY= 64.5485 XXY= 0.0035 XXZ= -0.0051 XZZ= 135.7868 YZZ= 0.0316 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10466.4815 YYYY= -2406.1954 ZZZZ= -2207.0613 XXXY= 0.8473 XXXZ= 0.8222 YYYX= -0.1299 YYYZ= -0.0374 ZZZX= -0.3239 ZZZY= -0.2147 XXYY= -2540.4233 XXZZ= -3001.2210 YYZZ= -782.6913 XXYZ= 1.2819 YYXZ= -0.0291 ZZXY= -0.1525 N-N= 3.261270896153D+03 E-N=-1.023203484642D+04 KE= 7.865508637765D+02 Exact polarizability: 707.324 -0.085 410.406 -0.052 0.070 377.532 Approx polarizability:1513.039 -0.1281091.859 -0.054 0.1821004.303 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Nov 10 08:00:33 2008, MaxMem= 1009254400 cpu: 32.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 19 IXYZ=1 IStep= 2. Leave Link 106 at Mon Nov 10 08:00:34 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2699889677 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Nov 10 08:00:34 2008, MaxMem= 1009254400 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Mon Nov 10 08:00:42 2008, MaxMem= 1009254400 cpu: 292.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 10 08:00:42 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 10 08:00:43 2008, MaxMem= 1009254400 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564612231 DIIS: error= 2.32D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564612231 IErMin= 1 ErrMin= 2.32D-05 ErrMax= 2.32D-05 EMaxC= 1.00D-01 BMatC= 8.87D-08 BMatP= 8.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=1.69D-04 OVMax= 9.31D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 E= -1706.29564621644 Delta-E= -0.000000094134 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564621644 IErMin= 2 ErrMin= 2.04D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 8.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D+00 0.670D+00 Coeff: 0.330D+00 0.670D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.49D-04 DE=-9.41D-08 OVMax= 1.30D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 8.96D-01 E= -1706.29564623200 Delta-E= -0.000000015557 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564623200 IErMin= 3 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 3.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-01 0.431D+00 0.550D+00 Coeff: 0.190D-01 0.431D+00 0.550D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.53D-07 MaxDP=5.87D-05 DE=-1.56D-08 OVMax= 6.78D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.14D-07 CP: 1.00D+00 9.50D-01 5.37D-01 E= -1706.29564625654 Delta-E= -0.000000024535 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564625654 IErMin= 4 ErrMin= 3.46D-06 ErrMax= 3.46D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-02 0.255D+00 0.355D+00 0.387D+00 Coeff: 0.280D-02 0.255D+00 0.355D+00 0.387D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=9.10D-06 DE=-2.45D-08 OVMax= 1.62D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 9.50D-01 5.76D-01 4.54D-01 E= -1706.29564625517 Delta-E= 0.000000001365 Rises=F Damp=F DIIS: error= 6.99D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.29564625654 IErMin= 5 ErrMin= 6.99D-07 ErrMax= 6.99D-07 EMaxC= 1.00D-01 BMatC= 6.52D-11 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.912D-01 0.134D+00 0.210D+00 0.566D+00 Coeff: -0.112D-02 0.912D-01 0.134D+00 0.210D+00 0.566D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.52D-08 MaxDP=3.99D-06 DE= 1.37D-09 OVMax= 7.19D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.71D-08 CP: 1.00D+00 9.49D-01 5.74D-01 5.62D-01 3.97D-01 E= -1706.29564625533 Delta-E= -0.000000000162 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -1706.29564625654 IErMin= 6 ErrMin= 3.36D-07 ErrMax= 3.36D-07 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 6.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-02 0.140D-01 0.261D-01 0.713D-01 0.426D+00 0.464D+00 Coeff: -0.158D-02 0.140D-01 0.261D-01 0.713D-01 0.426D+00 0.464D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.19D-08 MaxDP=2.30D-06 DE=-1.62D-10 OVMax= 4.04D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 9.50D-01 5.74D-01 5.11D-01 6.95D-01 CP: 4.13D-01 E= -1706.29564625425 Delta-E= 0.000000001082 Rises=F Damp=F DIIS: error= 7.41D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 4 EnMin= -1706.29564625654 IErMin= 7 ErrMin= 7.41D-08 ErrMax= 7.41D-08 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 3.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.861D-03 0.167D-02 0.576D-02 0.269D-01 0.211D+00 0.286D+00 Coeff-Com: 0.470D+00 Coeff: -0.861D-03 0.167D-02 0.576D-02 0.269D-01 0.211D+00 0.286D+00 Coeff: 0.470D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=5.82D-07 DE= 1.08D-09 OVMax= 1.00D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.04D-09 CP: 1.00D+00 9.50D-01 5.74D-01 5.25D-01 6.40D-01 CP: 5.25D-01 5.91D-01 E= -1706.29564625499 Delta-E= -0.000000000743 Rises=F Damp=F DIIS: error= 2.22D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 4 EnMin= -1706.29564625654 IErMin= 8 ErrMin= 2.22D-08 ErrMax= 2.22D-08 EMaxC= 1.00D-01 BMatC= 1.40D-13 BMatP= 1.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-03-0.122D-03 0.140D-02 0.103D-01 0.932D-01 0.134D+00 Coeff-Com: 0.280D+00 0.481D+00 Coeff: -0.377D-03-0.122D-03 0.140D-02 0.103D-01 0.932D-01 0.134D+00 Coeff: 0.280D+00 0.481D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.57D-09 MaxDP=1.66D-07 DE=-7.43D-10 OVMax= 2.65D-07 SCF Done: E(RB+HF-LYP) = -1706.29564625 A.U. after 8 cycles Convg = 0.3568D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865503293510D+02 PE=-1.023203258476D+04 EE= 4.477916620184D+03 Leave Link 502 at Mon Nov 10 08:01:06 2008, MaxMem= 1009254400 cpu: 1020.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031831D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882997D-01 Leave Link 801 at Mon Nov 10 08:01:07 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.92D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.29D+03 Max=9.64D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.94D+04 Max=5.15D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.18D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.62D+05 Max=3.04D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.88D+05 Max=1.03D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.80D+06 Max=4.75D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.61D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.73D+07 Max=1.06D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.07D+08 Max=2.23D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.45D+08 Max=4.30D+10 LinEq1: Iter= 18 NonCon= 21 RMS=7.81D+08 Max=8.30D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.10D+09 Max=8.68D+10 LinEq1: Iter= 20 NonCon= 21 RMS=2.94D+09 Max=4.39D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.48D+09 Max=6.77D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.10D+09 Max=3.76D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.59D+09 Max=6.42D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.86D+09 Max=9.10D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.18D+09 Max=2.66D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.23D+09 Max=1.49D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.03D+09 Max=1.44D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.28D+09 Max=3.18D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.26D+09 Max=2.25D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.46D+09 Max=1.72D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.49D+09 Max=8.83D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.66D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.90D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.28D+08 Max=7.55D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.46D+08 Max=9.58D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.80D+08 Max=5.82D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.93D+08 Max=1.90D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.20D+08 Max=2.18D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.41D+08 Max=2.70D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.97D+08 Max=2.07D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.55D+08 Max=1.30D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.74D+07 Max=6.06D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.85D+07 Max=6.66D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.96D+07 Max=3.86D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.73D+07 Max=2.68D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.04D+07 Max=2.01D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.42D+07 Max=1.22D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.14D+07 Max=1.26D+09 LinEq1: Iter= 50 NonCon= 15 RMS=6.90D+06 Max=5.00D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.61D+06 Max=3.95D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.13D+06 Max=3.12D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.89D+06 Max=3.60D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.23D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.30D+06 Max=7.79D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.64D+05 Max=4.76D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.96D+05 Max=2.19D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.22D+05 Max=1.50D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.41D+05 Max=8.99D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.24D+05 Max=7.53D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.69D+04 Max=2.98D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.71D+04 Max=2.21D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.03D+04 Max=2.12D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.71D+04 Max=1.41D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.62D+04 Max=2.05D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.88D+03 Max=6.68D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.12D+03 Max=4.30D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.15D+03 Max=3.15D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.14D+03 Max=2.53D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.21D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.37D+02 Max=5.64D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.65D+02 Max=5.28D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.19D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.57D+01 Max=5.11D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.52D+01 Max=1.82D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.14D+00 Max=8.00D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.52D+00 Max=2.20D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.70D+00 Max=1.04D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.37D-01 Max=3.80D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.70D-01 Max=1.58D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.52D-01 Max=8.25D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.64D-02 Max=3.26D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.68D-02 Max=1.51D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.78D-03 Max=9.28D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.26D-03 Max=2.68D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.26D-04 Max=5.91D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.67D-04 Max=3.16D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.31D-05 Max=5.56D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.56D-05 Max=1.59D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.02D-05 Max=5.90D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.04D-06 Max=2.95D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.34D-06 Max=7.66D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.86D-07 Max=4.33D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.89D-07 Max=1.26D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.86D-08 Max=4.71D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.75D-08 Max=3.02D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.59D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.27D-09 Max=4.19D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.39D-09 Max=2.13D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707328D+03 2 -0.894402D-01 0.410415D+03 3 -0.518864D-01 0.697995D-01 0.377533D+03 Isotropic polarizability for W= 0.000000 498.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853874D+03 2 -0.130046D+00 0.452915D+03 3 -0.678761D-01 0.664055D-01 0.419281D+03 Isotropic polarizability for W= 0.058042 575.36 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979682D+03 2 -0.171852D+00 0.483368D+03 3 -0.966281D-01 0.630070D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.45 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152171D+04 2 -0.535728D+00 0.541508D+03 3 -0.343205D+00 0.518477D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.70 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267914D+05 2 0.112396D+02 0.860950D+03 3 0.633406D+01 0.796355D-01 0.818720D+03 Isotropic polarizability for W= 0.123144 -8370.58 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196207D+03 2 0.260011D+01 0.252309D+04 3 0.117463D+01 0.683170D+00 0.191398D+04 Isotropic polarizability for W= 0.140195 1413.62 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644963D+03 2 0.262887D+01 -0.138725D+04 3 0.440428D-02 -0.141123D+01 -0.513058D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707328D+03-0.894402D-01-0.518864D-01 2-0.894402D-01 0.410415D+03 0.697995D-01 3-0.518864D-01 0.697995D-01 0.377533D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853874D+03-0.130046D+00-0.678761D-01 2-0.130046D+00 0.452915D+03 0.664055D-01 3-0.678761D-01 0.664055D-01 0.419281D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979682D+03-0.171852D+00-0.966281D-01 2-0.171852D+00 0.483368D+03 0.630070D-01 3-0.966281D-01 0.630070D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152171D+04-0.535728D+00-0.343205D+00 2-0.535728D+00 0.541508D+03 0.518477D-01 3-0.343205D+00 0.518477D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267914D+05 0.112396D+02 0.633406D+01 2 0.112396D+02 0.860950D+03 0.796355D-01 3 0.633406D+01 0.796355D-01 0.818720D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196207D+03 0.260011D+01 0.117463D+01 2 0.260011D+01 0.252309D+04 0.683170D+00 3 0.117463D+01 0.683170D+00 0.191398D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644963D+03 0.262887D+01 0.440428D-02 2 0.262887D+01-0.138725D+04-0.141123D+01 3 0.440428D-02-0.141123D+01-0.513058D+03 Leave Link 1002 at Mon Nov 10 09:26:46 2008, MaxMem= 1009254400 cpu: 246552.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26558 -10.26556 -10.24991 -10.24098 Alpha occ. eigenvalues -- -10.24091 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57531 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21256 -0.98558 -0.84017 -0.80081 -0.66783 Alpha occ. eigenvalues -- -0.66353 -0.56437 -0.51697 -0.50568 -0.46908 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40196 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36192 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33243 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29909 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10045 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12162 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13639 0.13681 0.15778 0.16214 0.16763 Alpha virt. eigenvalues -- 0.19883 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21755 0.23984 0.24624 0.25630 Alpha virt. eigenvalues -- 0.25763 0.26111 0.27196 0.27484 0.28507 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35384 Alpha virt. eigenvalues -- 0.36584 0.37030 0.37684 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42079 0.43030 0.44333 0.45500 0.47383 Alpha virt. eigenvalues -- 0.53073 0.54773 0.55204 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57401 0.57994 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62718 0.63453 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67470 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71431 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92014 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94879 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03031 1.04123 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06536 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12210 1.12372 1.12990 1.13194 Alpha virt. eigenvalues -- 1.13331 1.14203 1.19710 1.20959 1.21183 Alpha virt. eigenvalues -- 1.38331 1.45156 1.51883 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67168 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658796 -0.008758 -0.001488 -0.001593 0.002796 0.089883 2 Ag -0.008758 18.957048 0.086087 0.085711 0.075602 -0.005520 3 Ag -0.001488 0.086087 18.628681 0.016833 0.051500 0.057888 4 Ag -0.001593 0.085711 0.016833 18.629526 0.051901 0.012731 5 Ag 0.002796 0.075602 0.051500 0.051901 18.628241 0.061007 6 Ag 0.089883 -0.005520 0.057888 0.012731 0.061007 18.632525 7 Ag 0.090145 -0.005414 0.012758 0.057706 0.060763 0.047973 8 Ag 0.089847 -0.005437 0.012757 0.057964 0.013086 0.017429 9 Ag 0.089869 -0.005644 0.057851 0.012714 0.013068 0.056946 10 Ag 0.002830 0.075969 0.051308 0.051603 0.018042 0.013090 11 N 0.055466 0.000022 0.000365 0.000376 -0.000586 -0.004414 12 C -0.002360 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002335 0.000002 -0.000124 -0.000060 0.000047 0.002229 14 C -0.002409 0.000000 0.000000 0.000062 -0.000022 -0.000629 15 H 0.012400 -0.000001 -0.000022 -0.000298 0.000051 0.001940 16 C -0.002405 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012332 -0.000001 -0.000295 -0.000022 0.000048 -0.003256 18 C -0.003749 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002392 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002379 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090145 0.089847 0.089869 0.002830 0.055466 -0.002360 2 Ag -0.005414 -0.005437 -0.005644 0.075969 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057851 0.051308 0.000365 -0.000060 4 Ag 0.057706 0.057964 0.012714 0.051603 0.000376 -0.000124 5 Ag 0.060763 0.013086 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047973 0.017429 0.056946 0.013090 -0.004414 -0.002533 7 Ag 18.632002 0.056654 0.017359 0.013107 -0.004467 0.002287 8 Ag 0.056654 18.632294 0.048195 0.060836 -0.004321 0.002214 9 Ag 0.017359 0.048195 18.632796 0.060843 -0.004525 -0.002545 10 Ag 0.013107 0.060836 0.060843 18.627702 -0.000587 0.000047 11 N -0.004467 -0.004321 -0.004525 -0.000587 6.325491 0.461986 12 C 0.002287 0.002214 -0.002545 0.000047 0.461986 5.281360 13 C -0.002556 -0.002539 0.002284 0.000048 0.462048 -0.197125 14 C 0.000663 0.000680 -0.000635 -0.000021 -0.043338 0.452377 15 H -0.003244 -0.003280 0.001950 0.000047 -0.026627 0.328405 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043323 -0.028806 17 H 0.001950 0.001924 -0.003220 0.000052 -0.026615 0.006384 18 C 0.000012 0.000009 0.000010 0.000000 -0.035035 -0.076302 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018090 20 H 0.000152 0.000149 -0.000291 0.000001 0.003478 0.000811 21 H -0.000014 -0.000013 -0.000014 0.000000 -0.000182 0.004174 13 14 15 16 17 18 1 Ag -0.002335 -0.002409 0.012400 -0.002405 0.012332 -0.003749 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002229 -0.000629 0.001940 0.000671 -0.003256 0.000009 7 Ag -0.002556 0.000663 -0.003244 -0.000635 0.001950 0.000012 8 Ag -0.002539 0.000680 -0.003280 -0.000621 0.001924 0.000009 9 Ag 0.002284 -0.000635 0.001950 0.000657 -0.003220 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462048 -0.043338 -0.026627 -0.043323 -0.026615 -0.035035 12 C -0.197125 0.452377 0.328405 -0.028806 0.006384 -0.076302 13 C 5.281289 -0.028783 0.006382 0.452432 0.328412 -0.076361 14 C -0.028783 5.088844 -0.050687 -0.057296 -0.000958 0.527730 15 H 0.006382 -0.050687 0.482280 -0.000958 -0.000069 0.004414 16 C 0.452432 -0.057296 -0.000958 5.089175 -0.050682 0.527731 17 H 0.328412 -0.000958 -0.000069 -0.050682 0.482333 0.004415 18 C -0.076361 0.527730 0.004414 0.527731 0.004415 5.005460 19 H 0.000806 0.312847 0.001961 0.004619 0.000004 -0.018162 20 H -0.018044 0.004614 0.000004 0.312859 0.001971 -0.018138 21 H 0.004176 -0.024603 -0.000068 -0.024630 -0.000068 0.324394 19 20 21 1 Ag 0.002392 0.002379 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000149 -0.000013 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003478 -0.000182 12 C -0.018090 0.000811 0.004174 13 C 0.000806 -0.018044 0.004176 14 C 0.312847 0.004614 -0.024603 15 H 0.001961 0.000004 -0.000068 16 C 0.004619 0.312859 -0.024630 17 H 0.000004 0.001971 -0.000068 18 C -0.018162 -0.018138 0.324394 19 H 0.473966 -0.000076 -0.001654 20 H -0.000076 0.473497 -0.001646 21 H -0.001654 -0.001646 0.476884 Mulliken atomic charges: 1 1 Ag -0.084403 2 Ag -0.249670 3 Ag 0.025912 4 Ag 0.024982 5 Ag 0.024430 6 Ag 0.022185 7 Ag 0.023093 8 Ag 0.022465 9 Ag 0.022178 10 Ag 0.025105 11 N -0.118688 12 C -0.212154 13 C -0.212230 14 C -0.178437 15 H 0.245420 16 C -0.178808 17 H 0.245362 18 C -0.166435 19 H 0.238201 20 H 0.238578 21 H 0.242913 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084403 2 Ag -0.249670 3 Ag 0.025912 4 Ag 0.024982 5 Ag 0.024430 6 Ag 0.022185 7 Ag 0.023093 8 Ag 0.022465 9 Ag 0.022178 10 Ag 0.025105 11 N -0.118688 12 C 0.033266 13 C 0.033133 14 C 0.059764 15 H 0.000000 16 C 0.059770 17 H 0.000000 18 C 0.076479 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9461 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6221 Y= -0.0020 Z= -0.0010 Tot= 9.6221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9061 YY= -226.3543 ZZ= -236.6866 XY= 0.0538 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0763 YY= -11.3720 ZZ= -21.7043 XY= 0.0538 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.8348 YYY= 0.0395 ZZZ= 0.0583 XYY= 64.5328 XXY= -0.0223 XXZ= -0.0053 XZZ= 135.7894 YZZ= 0.0298 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10468.1088 YYYY= -2406.1859 ZZZZ= -2207.0625 XXXY= 1.2116 XXXZ= 0.8242 YYYX= -0.1674 YYYZ= -0.0373 ZZZX= -0.3238 ZZZY= -0.2147 XXYY= -2540.3349 XXZZ= -3001.2345 YYZZ= -782.6968 XXYZ= 1.2818 YYXZ= -0.0291 ZZXY= -0.1401 N-N= 3.261269988968D+03 E-N=-1.023203258210D+04 KE= 7.865503293510D+02 Exact polarizability: 707.328 -0.089 410.415 -0.052 0.070 377.533 Approx polarizability:1513.041 -0.1301091.875 -0.054 0.1821004.305 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Nov 10 09:26:50 2008, MaxMem= 1009254400 cpu: 46.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 19 IXYZ=2 IStep= 1. Leave Link 106 at Mon Nov 10 09:26:50 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2790210833 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Nov 10 09:26:51 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Mon Nov 10 09:26:58 2008, MaxMem= 1009254400 cpu: 278.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 10 09:26:59 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 10 09:26:59 2008, MaxMem= 1009254400 cpu: 20.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564607790 DIIS: error= 2.33D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564607790 IErMin= 1 ErrMin= 2.33D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 8.89D-08 BMatP= 8.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=1.70D-04 OVMax= 9.32D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 3.23D-06 CP: 1.00D+00 E= -1706.29564617213 Delta-E= -0.000000094238 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564617213 IErMin= 2 ErrMin= 2.04D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 8.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D+00 0.670D+00 Coeff: 0.330D+00 0.670D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=1.49D-04 DE=-9.42D-08 OVMax= 1.29D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 8.96D-01 E= -1706.29564618747 Delta-E= -0.000000015333 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564618747 IErMin= 3 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 3.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-01 0.431D+00 0.550D+00 Coeff: 0.192D-01 0.431D+00 0.550D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.56D-07 MaxDP=5.87D-05 DE=-1.53D-08 OVMax= 6.78D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.17D-07 CP: 1.00D+00 9.50D-01 5.36D-01 E= -1706.29564620578 Delta-E= -0.000000018311 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564620578 IErMin= 4 ErrMin= 3.45D-06 ErrMax= 3.45D-06 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-02 0.255D+00 0.355D+00 0.387D+00 Coeff: 0.289D-02 0.255D+00 0.355D+00 0.387D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=9.16D-06 DE=-1.83D-08 OVMax= 1.66D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 9.50D-01 5.76D-01 4.49D-01 E= -1706.29564621007 Delta-E= -0.000000004286 Rises=F Damp=F DIIS: error= 7.02D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564621007 IErMin= 5 ErrMin= 7.02D-07 ErrMax= 7.02D-07 EMaxC= 1.00D-01 BMatC= 6.65D-11 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.918D-01 0.135D+00 0.210D+00 0.564D+00 Coeff: -0.108D-02 0.918D-01 0.135D+00 0.210D+00 0.564D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.65D-08 MaxDP=4.07D-06 DE=-4.29D-09 OVMax= 7.29D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.72D-08 CP: 1.00D+00 9.49D-01 5.74D-01 5.61D-01 3.95D-01 E= -1706.29564621001 Delta-E= 0.000000000060 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564621007 IErMin= 6 ErrMin= 3.43D-07 ErrMax= 3.43D-07 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 6.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02 0.141D-01 0.262D-01 0.712D-01 0.425D+00 0.465D+00 Coeff: -0.157D-02 0.141D-01 0.262D-01 0.712D-01 0.425D+00 0.465D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.22D-08 MaxDP=2.32D-06 DE= 6.00D-11 OVMax= 4.06D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 9.49D-01 5.74D-01 5.08D-01 6.92D-01 CP: 4.17D-01 E= -1706.29564621117 Delta-E= -0.000000001170 Rises=F Damp=F DIIS: error= 7.41D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564621117 IErMin= 7 ErrMin= 7.41D-08 ErrMax= 7.41D-08 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 3.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.861D-03 0.167D-02 0.576D-02 0.268D-01 0.210D+00 0.286D+00 Coeff-Com: 0.470D+00 Coeff: -0.861D-03 0.167D-02 0.576D-02 0.268D-01 0.210D+00 0.286D+00 Coeff: 0.470D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=5.81D-07 DE=-1.17D-09 OVMax= 9.97D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 5.03D-09 CP: 1.00D+00 9.49D-01 5.74D-01 5.23D-01 6.38D-01 CP: 5.27D-01 5.94D-01 E= -1706.29564621037 Delta-E= 0.000000000804 Rises=F Damp=F DIIS: error= 2.22D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564621117 IErMin= 8 ErrMin= 2.22D-08 ErrMax= 2.22D-08 EMaxC= 1.00D-01 BMatC= 1.40D-13 BMatP= 1.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-03-0.121D-03 0.140D-02 0.103D-01 0.927D-01 0.134D+00 Coeff-Com: 0.280D+00 0.481D+00 Coeff: -0.377D-03-0.121D-03 0.140D-02 0.103D-01 0.927D-01 0.134D+00 Coeff: 0.280D+00 0.481D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.55D-09 MaxDP=1.64D-07 DE= 8.04D-10 OVMax= 2.63D-07 SCF Done: E(RB+HF-LYP) = -1706.29564621 A.U. after 8 cycles Convg = 0.3549D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865526103097D+02 PE=-1.023205252070D+04 EE= 4.477925243099D+03 Leave Link 502 at Mon Nov 10 09:27:26 2008, MaxMem= 1009254400 cpu: 994.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031933D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882734D-01 Leave Link 801 at Mon Nov 10 09:27:26 2008, MaxMem= 1009254400 cpu: 6.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.13D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.89D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.25D+03 Max=9.61D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.50D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.18D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.19D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.63D+05 Max=3.07D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.92D+05 Max=1.04D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.80D+06 Max=4.78D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.43D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.63D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.93D+07 Max=1.10D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.09D+08 Max=2.27D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.10D+08 Max=3.99D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.41D+08 Max=8.43D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.42D+09 Max=1.31D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.58D+09 Max=4.68D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.95D+09 Max=7.65D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.11D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.61D+09 Max=6.44D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.88D+09 Max=9.13D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.09D+09 Max=2.45D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.05D+09 Max=1.42D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.04D+09 Max=1.25D+11 LinEq1: Iter= 29 NonCon= 19 RMS=1.82D+09 Max=2.48D+11 LinEq1: Iter= 30 NonCon= 19 RMS=1.81D+09 Max=1.72D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.21D+09 Max=1.72D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.31D+09 Max=7.75D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.08D+09 Max=6.28D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.13D+09 Max=8.65D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.23D+08 Max=7.27D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.34D+08 Max=9.38D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.80D+08 Max=5.73D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.94D+08 Max=1.77D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.19D+08 Max=2.16D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.41D+08 Max=2.69D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.94D+08 Max=2.07D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.55D+08 Max=1.24D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.76D+07 Max=6.18D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.88D+07 Max=6.70D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.97D+07 Max=3.87D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.72D+07 Max=2.71D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.01D+07 Max=1.97D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.45D+07 Max=1.28D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.15D+07 Max=1.24D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.31D+06 Max=5.27D+08 LinEq1: Iter= 51 NonCon= 15 RMS=7.10D+06 Max=4.25D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.86D+06 Max=3.12D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.92D+06 Max=3.95D+08 LinEq1: Iter= 54 NonCon= 13 RMS=2.20D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.28D+06 Max=7.66D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.44D+05 Max=4.97D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.77D+05 Max=2.18D+07 LinEq1: Iter= 58 NonCon= 12 RMS=3.13D+05 Max=1.42D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.36D+05 Max=8.74D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.20D+05 Max=7.28D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.65D+04 Max=2.97D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.71D+04 Max=2.22D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.97D+04 Max=2.10D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.65D+04 Max=1.39D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.65D+04 Max=2.10D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.00D+04 Max=6.61D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.19D+03 Max=4.20D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.16D+03 Max=3.12D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.13D+03 Max=2.53D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.21D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.40D+02 Max=5.66D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.66D+02 Max=5.30D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.47D+02 Max=2.20D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.60D+01 Max=5.12D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.53D+01 Max=1.82D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.06D+00 Max=7.95D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.39D+00 Max=1.70D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.42D+00 Max=1.04D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.41D-01 Max=3.83D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.69D-01 Max=1.56D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.50D-01 Max=8.28D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.46D-02 Max=2.61D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.56D-02 Max=1.15D+00 LinEq1: Iter= 84 NonCon= 9 RMS=8.85D-03 Max=8.28D-01 LinEq1: Iter= 85 NonCon= 6 RMS=2.98D-03 Max=2.94D-01 LinEq1: Iter= 86 NonCon= 6 RMS=7.96D-04 Max=5.96D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.67D-04 Max=3.15D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.31D-05 Max=5.56D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.56D-05 Max=1.59D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.01D-05 Max=5.91D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.03D-06 Max=2.94D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.33D-06 Max=7.65D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.84D-07 Max=4.32D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.90D-07 Max=1.28D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.91D-08 Max=4.69D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.75D-08 Max=3.01D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.59D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.26D-09 Max=4.17D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.38D-09 Max=2.14D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707295D+03 2 -0.670911D-01 0.410388D+03 3 -0.518355D-01 0.697333D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853831D+03 2 -0.104421D+00 0.452888D+03 3 -0.678192D-01 0.663380D-01 0.419279D+03 Isotropic polarizability for W= 0.058042 575.33 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979621D+03 2 -0.142598D+00 0.483340D+03 3 -0.965625D-01 0.629373D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.42 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152145D+04 2 -0.485819D+00 0.541480D+03 3 -0.343006D+00 0.517646D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.61 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268098D+05 2 0.106871D+02 0.860925D+03 3 0.633817D+01 0.797021D-01 0.818723D+03 Isotropic polarizability for W= 0.123144 -8376.70 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196185D+03 2 0.259959D+01 0.252290D+04 3 0.117482D+01 0.683568D+00 0.191395D+04 Isotropic polarizability for W= 0.140195 1413.55 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644910D+03 2 0.263349D+01 -0.138743D+04 3 0.358655D-02 -0.141226D+01 -0.512893D+03 Isotropic polarizability for W= 0.154452 -848.41 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707295D+03-0.670911D-01-0.518355D-01 2-0.670911D-01 0.410388D+03 0.697333D-01 3-0.518355D-01 0.697333D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853831D+03-0.104421D+00-0.678192D-01 2-0.104421D+00 0.452888D+03 0.663380D-01 3-0.678192D-01 0.663380D-01 0.419279D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979621D+03-0.142598D+00-0.965625D-01 2-0.142598D+00 0.483340D+03 0.629373D-01 3-0.965625D-01 0.629373D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152145D+04-0.485819D+00-0.343006D+00 2-0.485819D+00 0.541480D+03 0.517646D-01 3-0.343006D+00 0.517646D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268098D+05 0.106871D+02 0.633817D+01 2 0.106871D+02 0.860925D+03 0.797021D-01 3 0.633817D+01 0.797021D-01 0.818723D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196185D+03 0.259959D+01 0.117482D+01 2 0.259959D+01 0.252290D+04 0.683568D+00 3 0.117482D+01 0.683568D+00 0.191395D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644910D+03 0.263349D+01 0.358655D-02 2 0.263349D+01-0.138743D+04-0.141226D+01 3 0.358655D-02-0.141226D+01-0.512893D+03 Leave Link 1002 at Mon Nov 10 10:48:00 2008, MaxMem= 1009254400 cpu: 227848.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37982 -10.26557 -10.26556 -10.24989 -10.24089 Alpha occ. eigenvalues -- -10.24082 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24224 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98557 -0.84018 -0.80082 -0.66790 Alpha occ. eigenvalues -- -0.66353 -0.56441 -0.51697 -0.50583 -0.46914 Alpha occ. eigenvalues -- -0.44384 -0.43230 -0.40199 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00891 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09590 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12164 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13661 0.13683 0.15778 0.16215 0.16770 Alpha virt. eigenvalues -- 0.19887 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21774 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28517 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32974 0.34498 0.34794 0.35375 Alpha virt. eigenvalues -- 0.36589 0.37027 0.37685 0.38979 0.40923 Alpha virt. eigenvalues -- 0.42083 0.43032 0.44334 0.45500 0.47380 Alpha virt. eigenvalues -- 0.53073 0.54770 0.55193 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57156 0.57399 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62728 0.63450 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72705 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76639 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03054 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06555 1.08507 1.08748 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12254 1.12386 1.12991 1.13206 Alpha virt. eigenvalues -- 1.13331 1.14232 1.19709 1.20959 1.21202 Alpha virt. eigenvalues -- 1.38345 1.45148 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67163 1.82796 1.83370 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658803 -0.008756 -0.001494 -0.001595 0.002792 0.089882 2 Ag -0.008756 18.957049 0.086091 0.085708 0.075604 -0.005518 3 Ag -0.001494 0.086091 18.628683 0.016833 0.051501 0.057888 4 Ag -0.001595 0.085708 0.016833 18.629522 0.051900 0.012732 5 Ag 0.002792 0.075604 0.051501 0.051900 18.628242 0.061007 6 Ag 0.089882 -0.005518 0.057888 0.012732 0.061007 18.632522 7 Ag 0.090146 -0.005419 0.012758 0.057710 0.060764 0.047968 8 Ag 0.089849 -0.005442 0.012757 0.057967 0.013086 0.017426 9 Ag 0.089868 -0.005642 0.057851 0.012716 0.013069 0.056943 10 Ag 0.002827 0.075971 0.051309 0.051602 0.018042 0.013090 11 N 0.055472 0.000022 0.000365 0.000376 -0.000586 -0.004410 12 C -0.002344 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002345 0.000002 -0.000124 -0.000060 0.000047 0.002232 14 C -0.002415 0.000000 0.000000 0.000062 -0.000022 -0.000631 15 H 0.012406 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012335 -0.000001 -0.000295 -0.000022 0.000048 -0.003259 18 C -0.003743 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002381 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002381 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000368 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090146 0.089849 0.089868 0.002827 0.055472 -0.002344 2 Ag -0.005419 -0.005442 -0.005642 0.075971 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057851 0.051309 0.000365 -0.000060 4 Ag 0.057710 0.057967 0.012716 0.051602 0.000376 -0.000124 5 Ag 0.060764 0.013086 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047968 0.017426 0.056943 0.013090 -0.004410 -0.002534 7 Ag 18.632013 0.056660 0.017356 0.013108 -0.004472 0.002288 8 Ag 0.056660 18.632305 0.048190 0.060837 -0.004325 0.002215 9 Ag 0.017356 0.048190 18.632793 0.060843 -0.004520 -0.002545 10 Ag 0.013108 0.060837 0.060843 18.627703 -0.000587 0.000047 11 N -0.004472 -0.004325 -0.004520 -0.000587 6.325417 0.462032 12 C 0.002288 0.002215 -0.002545 0.000047 0.462032 5.281056 13 C -0.002558 -0.002540 0.002287 0.000048 0.462036 -0.197070 14 C 0.000665 0.000682 -0.000636 -0.000021 -0.043328 0.452415 15 H -0.003247 -0.003283 0.001951 0.000047 -0.026614 0.328387 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043332 -0.028770 17 H 0.001951 0.001925 -0.003223 0.000052 -0.026612 0.006389 18 C 0.000011 0.000008 0.000011 0.000000 -0.035024 -0.076353 19 H -0.000293 -0.000291 0.000152 0.000001 0.003476 -0.018027 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000804 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002345 -0.002415 0.012406 -0.002406 0.012335 -0.003743 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002232 -0.000631 0.001941 0.000670 -0.003259 0.000010 7 Ag -0.002558 0.000665 -0.003247 -0.000635 0.001951 0.000011 8 Ag -0.002540 0.000682 -0.003283 -0.000621 0.001925 0.000008 9 Ag 0.002287 -0.000636 0.001951 0.000657 -0.003223 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462036 -0.043328 -0.026614 -0.043332 -0.026612 -0.035024 12 C -0.197070 0.452415 0.328387 -0.028770 0.006389 -0.076353 13 C 5.281285 -0.028776 0.006387 0.452425 0.328389 -0.076331 14 C -0.028776 5.089573 -0.050685 -0.057414 -0.000959 0.527771 15 H 0.006387 -0.050685 0.482295 -0.000959 -0.000069 0.004415 16 C 0.452425 -0.057414 -0.000959 5.089122 -0.050675 0.527773 17 H 0.328389 -0.000959 -0.000069 -0.050675 0.482347 0.004418 18 C -0.076331 0.527771 0.004415 0.527773 0.004418 5.005347 19 H 0.000808 0.312937 0.001983 0.004628 0.000004 -0.018131 20 H -0.018070 0.004633 0.000004 0.312903 0.001974 -0.018143 21 H 0.004177 -0.024632 -0.000068 -0.024595 -0.000068 0.324387 19 20 21 1 Ag 0.002381 0.002381 0.000368 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003476 0.003477 -0.000182 12 C -0.018027 0.000804 0.004175 13 C 0.000808 -0.018070 0.004177 14 C 0.312937 0.004633 -0.024632 15 H 0.001983 0.000004 -0.000068 16 C 0.004628 0.312903 -0.024595 17 H 0.000004 0.001974 -0.000068 18 C -0.018131 -0.018143 0.324387 19 H 0.472987 -0.000076 -0.001641 20 H -0.000076 0.473481 -0.001648 21 H -0.001641 -0.001648 0.476920 Mulliken atomic charges: 1 1 Ag -0.084413 2 Ag -0.249672 3 Ag 0.025908 4 Ag 0.024985 5 Ag 0.024429 6 Ag 0.022193 7 Ag 0.023088 8 Ag 0.022459 9 Ag 0.022186 10 Ag 0.025103 11 N -0.118682 12 C -0.212031 13 C -0.212249 14 C -0.179220 15 H 0.245380 16 C -0.178790 17 H 0.245352 18 C -0.166422 19 H 0.238961 20 H 0.238569 21 H 0.242864 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084413 2 Ag -0.249672 3 Ag 0.025908 4 Ag 0.024985 5 Ag 0.024429 6 Ag 0.022193 7 Ag 0.023088 8 Ag 0.022459 9 Ag 0.022186 10 Ag 0.025103 11 N -0.118682 12 C 0.033350 13 C 0.033103 14 C 0.059742 15 H 0.000000 16 C 0.059779 17 H 0.000000 18 C 0.076443 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6231 Y= -0.0015 Z= -0.0010 Tot= 9.6231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8932 YY= -226.3554 ZZ= -236.6851 XY= 0.0495 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0847 YY= -11.3775 ZZ= -21.7072 XY= 0.0495 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -282.0008 YYY= 0.0416 ZZZ= 0.0583 XYY= 64.5388 XXY= 0.0230 XXZ= -0.0049 XZZ= 135.7750 YZZ= 0.0351 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10466.2880 YYYY= -2406.1627 ZZZZ= -2207.0630 XXXY= 0.7293 XXXZ= 0.8207 YYYX= -0.1852 YYYZ= -0.0374 ZZZX= -0.3241 ZZZY= -0.2147 XXYY= -2540.3685 XXZZ= -3001.1238 YYZZ= -782.6825 XXYZ= 1.2822 YYXZ= -0.0292 ZZXY= -0.1832 N-N= 3.261279021083D+03 E-N=-1.023205252329D+04 KE= 7.865526103097D+02 Exact polarizability: 707.295 -0.067 410.388 -0.052 0.070 377.532 Approx polarizability:1513.009 -0.1151091.837 -0.054 0.1821004.303 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Nov 10 10:48:05 2008, MaxMem= 1009254400 cpu: 50.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 19 IXYZ=2 IStep= 2. Leave Link 106 at Mon Nov 10 10:48:05 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2744895228 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Nov 10 10:48:06 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Mon Nov 10 10:48:13 2008, MaxMem= 1009254400 cpu: 268.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 10 10:48:14 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 10 10:48:14 2008, MaxMem= 1009254400 cpu: 18.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564665711 DIIS: error= 1.75D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564665711 IErMin= 1 ErrMin= 1.75D-05 ErrMax= 1.75D-05 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.08D-04 OVMax= 8.93D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 1.00D+00 E= -1706.29564671460 Delta-E= -0.000000057484 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564671460 IErMin= 2 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-01 0.107D+01 Coeff: -0.711D-01 0.107D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=1.80D-05 DE=-5.75D-08 OVMax= 1.35D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 1.00D+00 1.05D+00 E= -1706.29564671536 Delta-E= -0.000000000766 Rises=F Damp=F DIIS: error= 7.39D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564671536 IErMin= 3 ErrMin= 7.39D-07 ErrMax= 7.39D-07 EMaxC= 1.00D-01 BMatC= 5.63D-11 BMatP= 2.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-01 0.353D+00 0.676D+00 Coeff: -0.286D-01 0.353D+00 0.676D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=3.10D-06 DE=-7.66D-10 OVMax= 1.22D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.06D+00 8.13D-01 E= -1706.29564671514 Delta-E= 0.000000000227 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.29564671536 IErMin= 3 ErrMin= 7.39D-07 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 9.70D-11 BMatP= 5.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-01 0.109D+00 0.541D+00 0.361D+00 Coeff: -0.112D-01 0.109D+00 0.541D+00 0.361D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.38D-08 MaxDP=2.04D-06 DE= 2.27D-10 OVMax= 7.32D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 2.88D-08 CP: 1.00D+00 1.06D+00 8.89D-01 4.34D-01 E= -1706.29564671551 Delta-E= -0.000000000374 Rises=F Damp=F DIIS: error= 5.24D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564671551 IErMin= 5 ErrMin= 5.24D-08 ErrMax= 5.24D-08 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 5.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.122D-02 0.139D+00 0.130D+00 0.730D+00 Coeff: -0.116D-02 0.122D-02 0.139D+00 0.130D+00 0.730D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=3.66D-07 DE=-3.74D-10 OVMax= 1.01D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.44D-09 CP: 1.00D+00 1.06D+00 9.06D-01 4.37D-01 8.13D-01 E= -1706.29564671532 Delta-E= 0.000000000188 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564671551 IErMin= 6 ErrMin= 3.99D-08 ErrMax= 3.99D-08 EMaxC= 1.00D-01 BMatC= 3.55D-13 BMatP= 1.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-03-0.115D-01 0.157D-01 0.421D-01 0.406D+00 0.548D+00 Coeff: 0.588D-03-0.115D-01 0.157D-01 0.421D-01 0.406D+00 0.548D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=1.59D-07 DE= 1.88D-10 OVMax= 3.04D-07 SCF Done: E(RB+HF-LYP) = -1706.29564672 A.U. after 6 cycles Convg = 0.4829D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514652652D+02 PE=-1.023204251821D+04 EE= 4.477920916704D+03 Leave Link 502 at Mon Nov 10 10:48:34 2008, MaxMem= 1009254400 cpu: 792.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031882D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882865D-01 Leave Link 801 at Mon Nov 10 10:48:35 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.90D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.26D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.18D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.58D+05 Max=2.92D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.75D+05 Max=1.02D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.78D+06 Max=4.66D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.83D+07 Max=1.08D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.25D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.54D+08 Max=3.66D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.14D+08 Max=8.36D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.25D+09 Max=1.04D+11 LinEq1: Iter= 20 NonCon= 21 RMS=3.87D+09 Max=4.29D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.80D+09 Max=7.38D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.11D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.60D+09 Max=6.43D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.12D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.11D+09 Max=2.56D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 20 RMS=2.04D+09 Max=1.25D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.09D+09 Max=2.87D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.10D+09 Max=2.06D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.36D+09 Max=1.80D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.48D+09 Max=9.23D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.64D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.89D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.17D+08 Max=7.45D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.43D+08 Max=9.48D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.81D+08 Max=5.79D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.94D+08 Max=1.85D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.26D+08 Max=2.22D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.55D+08 Max=2.90D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.96D+08 Max=1.99D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.56D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.74D+07 Max=6.07D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.82D+07 Max=6.63D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.95D+07 Max=3.85D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.73D+07 Max=2.69D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.03D+07 Max=2.00D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.44D+07 Max=1.25D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.15D+07 Max=1.25D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.14D+06 Max=5.18D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.87D+06 Max=4.12D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.01D+06 Max=3.12D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.87D+06 Max=3.84D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.22D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.72D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.52D+05 Max=4.92D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.86D+05 Max=2.16D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.17D+05 Max=1.43D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.39D+05 Max=8.86D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.23D+05 Max=7.49D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.70D+04 Max=2.97D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.76D+04 Max=2.22D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.07D+04 Max=2.17D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.73D+04 Max=1.47D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.66D+04 Max=2.10D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.00D+04 Max=6.62D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.21D+03 Max=4.18D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.18D+03 Max=3.17D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.15D+03 Max=2.53D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.22D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.42D+02 Max=5.68D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.68D+02 Max=5.31D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.48D+02 Max=2.21D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.71D+01 Max=5.17D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.57D+01 Max=1.78D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.22D+00 Max=8.19D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.44D+00 Max=2.06D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.58D+00 Max=1.30D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.59D-01 Max=4.11D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.79D-01 Max=1.80D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.54D-01 Max=8.55D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.56D-02 Max=2.80D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.62D-02 Max=1.35D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.34D-03 Max=8.97D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.14D-03 Max=2.85D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.17D-04 Max=5.97D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.67D-04 Max=3.16D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.27D-05 Max=5.57D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.57D-05 Max=1.58D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.01D-05 Max=6.15D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.04D-06 Max=2.95D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.33D-06 Max=7.63D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.79D-07 Max=4.38D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.86D-07 Max=1.27D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.74D-08 Max=4.69D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.67D-08 Max=3.01D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.57D-08 Max=9.99D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.26D-09 Max=3.57D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.35D-09 Max=2.03D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.07D-09 Max=5.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707312D+03 2 -0.782912D-01 0.410401D+03 3 -0.527607D-01 0.703756D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.117253D+00 0.452902D+03 3 -0.700601D-01 0.669318D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979652D+03 2 -0.157264D+00 0.483354D+03 3 -0.987382D-01 0.635174D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510825D+00 0.541494D+03 3 -0.347007D+00 0.523525D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268005D+05 2 0.109634D+02 0.860937D+03 3 0.637106D+01 0.806468D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.62 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.259980D+01 0.252300D+04 3 0.118177D+01 0.716373D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644936D+03 2 0.263118D+01 -0.138734D+04 3 -0.627836D-01 -0.146626D+01 -0.512976D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707312D+03-0.782912D-01-0.527607D-01 2-0.782912D-01 0.410401D+03 0.703756D-01 3-0.527607D-01 0.703756D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.117253D+00-0.700601D-01 2-0.117253D+00 0.452902D+03 0.669318D-01 3-0.700601D-01 0.669318D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979652D+03-0.157264D+00-0.987382D-01 2-0.157264D+00 0.483354D+03 0.635174D-01 3-0.987382D-01 0.635174D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510825D+00-0.347007D+00 2-0.510825D+00 0.541494D+03 0.523525D-01 3-0.347007D+00 0.523525D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268005D+05 0.109634D+02 0.637106D+01 2 0.109634D+02 0.860937D+03 0.806468D-01 3 0.637106D+01 0.806468D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.259980D+01 0.118177D+01 2 0.259980D+01 0.252300D+04 0.716373D+00 3 0.118177D+01 0.716373D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644936D+03 0.263118D+01-0.627836D-01 2 0.263118D+01-0.138734D+04-0.146626D+01 3-0.627836D-01-0.146626D+01-0.512976D+03 Leave Link 1002 at Mon Nov 10 12:02:37 2008, MaxMem= 1009254400 cpu: 213724.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002794 0.089883 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075603 -0.005519 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051500 0.057888 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051901 0.012732 5 Ag 0.002794 0.075603 0.051500 0.051901 18.628241 0.061007 6 Ag 0.089883 -0.005519 0.057888 0.012732 0.061007 18.632524 7 Ag 0.090144 -0.005416 0.012758 0.057708 0.060763 0.047970 8 Ag 0.089849 -0.005440 0.012757 0.057965 0.013086 0.017428 9 Ag 0.089868 -0.005643 0.057851 0.012715 0.013068 0.056945 10 Ag 0.002829 0.075970 0.051309 0.051602 0.018042 0.013090 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004412 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002232 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001940 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090144 0.089849 0.089868 0.002829 0.055469 -0.002352 2 Ag -0.005416 -0.005440 -0.005643 0.075970 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057851 0.051309 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060763 0.013086 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047970 0.017428 0.056945 0.013090 -0.004412 -0.002534 7 Ag 18.632009 0.056657 0.017357 0.013107 -0.004469 0.002288 8 Ag 0.056657 18.632297 0.048193 0.060837 -0.004324 0.002214 9 Ag 0.017357 0.048193 18.632794 0.060843 -0.004522 -0.002545 10 Ag 0.013107 0.060837 0.060843 18.627703 -0.000587 0.000047 11 N -0.004469 -0.004324 -0.004522 -0.000587 6.325454 0.462009 12 C 0.002288 0.002214 -0.002545 0.000047 0.462009 5.281208 13 C -0.002557 -0.002539 0.002284 0.000048 0.462042 -0.197098 14 C 0.000665 0.000680 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003246 -0.003281 0.001951 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043328 -0.028788 17 H 0.001950 0.001924 -0.003221 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018059 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002232 -0.000630 0.001940 0.000671 -0.003257 0.000009 7 Ag -0.002557 0.000665 -0.003246 -0.000635 0.001950 0.000011 8 Ag -0.002539 0.000680 -0.003281 -0.000621 0.001924 0.000009 9 Ag 0.002284 -0.000635 0.001951 0.000657 -0.003221 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197098 0.452396 0.328396 -0.028788 0.006386 -0.076327 13 C 5.281287 -0.028780 0.006385 0.452429 0.328401 -0.076346 14 C -0.028780 5.089206 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089148 -0.050679 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050679 0.482340 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005404 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018059 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473479 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022187 7 Ag 0.023091 8 Ag 0.022462 9 Ag 0.022184 10 Ag 0.025104 11 N -0.118685 12 C -0.212092 13 C -0.212239 14 C -0.178826 15 H 0.245400 16 C -0.178799 17 H 0.245357 18 C -0.166428 19 H 0.238579 20 H 0.238573 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022187 7 Ag 0.023091 8 Ag 0.022462 9 Ag 0.022184 10 Ag 0.025104 11 N -0.118685 12 C 0.033308 13 C 0.033118 14 C 0.059753 15 H 0.000000 16 C 0.059774 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0002 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8997 YY= -226.3549 ZZ= -236.6858 XY= 0.0517 XZ= 0.0307 YZ= 0.0256 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3748 ZZ= -21.7057 XY= 0.0517 XZ= 0.0307 YZ= 0.0256 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9177 YYY= 0.0405 ZZZ= 0.0563 XYY= 64.5359 XXY= 0.0002 XXZ= 0.0503 XZZ= 135.7821 YZZ= 0.0324 YYZ= 0.0142 XYZ= -0.2053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1995 YYYY= -2406.1744 ZZZZ= -2207.0628 XXXY= 0.9720 XXXZ= 0.3768 YYYX= -0.1759 YYYZ= -0.0285 ZZZX= -0.3105 ZZZY= -0.2182 XXYY= -2540.3525 XXZZ= -3001.1785 YYZZ= -782.6896 XXYZ= 1.4319 YYXZ= -0.0679 ZZXY= -0.1618 N-N= 3.261274489523D+03 E-N=-1.023204252084D+04 KE= 7.865514652652D+02 Exact polarizability: 707.312 -0.078 410.401 -0.053 0.070 377.532 Approx polarizability:1513.025 -0.1231091.856 -0.053 0.1801004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Nov 10 12:02:40 2008, MaxMem= 1009254400 cpu: 34.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 19 IXYZ=3 IStep= 1. Leave Link 106 at Mon Nov 10 12:02:40 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745130075 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Nov 10 12:02:41 2008, MaxMem= 1009254400 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Mon Nov 10 12:02:49 2008, MaxMem= 1009254400 cpu: 296.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 10 12:02:49 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 10 12:02:50 2008, MaxMem= 1009254400 cpu: 6.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564665812 DIIS: error= 1.75D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564665812 IErMin= 1 ErrMin= 1.75D-05 ErrMax= 1.75D-05 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.08D-04 OVMax= 8.93D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 1.00D+00 E= -1706.29564671561 Delta-E= -0.000000057488 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564671561 IErMin= 2 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-01 0.107D+01 Coeff: -0.711D-01 0.107D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=1.80D-05 DE=-5.75D-08 OVMax= 1.35D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.41D-07 CP: 1.00D+00 1.05D+00 E= -1706.29564671639 Delta-E= -0.000000000784 Rises=F Damp=F DIIS: error= 7.14D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564671639 IErMin= 3 ErrMin= 7.14D-07 ErrMax= 7.14D-07 EMaxC= 1.00D-01 BMatC= 5.29D-11 BMatP= 2.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-01 0.343D+00 0.685D+00 Coeff: -0.279D-01 0.343D+00 0.685D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=3.04D-06 DE=-7.84D-10 OVMax= 1.19D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 1.06D+00 8.19D-01 E= -1706.29564671601 Delta-E= 0.000000000381 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.29564671639 IErMin= 3 ErrMin= 7.14D-07 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 9.44D-11 BMatP= 5.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-01 0.108D+00 0.546D+00 0.357D+00 Coeff: -0.112D-01 0.108D+00 0.546D+00 0.357D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.29D-08 MaxDP=2.03D-06 DE= 3.81D-10 OVMax= 7.23D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 2.88D-08 CP: 1.00D+00 1.06D+00 8.92D-01 4.31D-01 E= -1706.29564671648 Delta-E= -0.000000000475 Rises=F Damp=F DIIS: error= 5.25D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564671648 IErMin= 5 ErrMin= 5.25D-08 ErrMax= 5.25D-08 EMaxC= 1.00D-01 BMatC= 9.95D-13 BMatP= 5.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.202D-03 0.135D+00 0.128D+00 0.738D+00 Coeff: -0.105D-02 0.202D-03 0.135D+00 0.128D+00 0.738D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=3.91D-07 DE=-4.75D-10 OVMax= 1.03D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.60D-09 CP: 1.00D+00 1.06D+00 9.09D-01 4.34D-01 8.10D-01 E= -1706.29564671615 Delta-E= 0.000000000333 Rises=F Damp=F DIIS: error= 3.64D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564671648 IErMin= 6 ErrMin= 3.64D-08 ErrMax= 3.64D-08 EMaxC= 1.00D-01 BMatC= 3.51D-13 BMatP= 9.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.585D-03-0.115D-01 0.162D-01 0.434D-01 0.411D+00 0.541D+00 Coeff: 0.585D-03-0.115D-01 0.162D-01 0.434D-01 0.411D+00 0.541D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.17D-09 MaxDP=1.61D-07 DE= 3.33D-10 OVMax= 3.43D-07 SCF Done: E(RB+HF-LYP) = -1706.29564672 A.U. after 6 cycles Convg = 0.5165D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514711724D+02 PE=-1.023204257046D+04 EE= 4.477920939565D+03 Leave Link 502 at Mon Nov 10 12:03:11 2008, MaxMem= 1009254400 cpu: 834.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031882D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882863D-01 Leave Link 801 at Mon Nov 10 12:03:12 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.91D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.28D+03 Max=9.62D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.26D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.67D+05 Max=3.19D+07 LinEq1: Iter= 10 NonCon= 21 RMS=9.04D+05 Max=1.04D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.82D+06 Max=4.85D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.04D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.83D+07 Max=1.08D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.26D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.94D+08 Max=4.01D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.11D+08 Max=8.38D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.28D+09 Max=1.36D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.13D+09 Max=5.18D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.87D+09 Max=7.51D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.11D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.60D+09 Max=6.43D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.12D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.10D+09 Max=2.56D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.03D+09 Max=1.24D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.09D+09 Max=2.88D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.10D+09 Max=2.07D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.36D+09 Max=1.64D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.47D+09 Max=9.14D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.63D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.90D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.35D+08 Max=7.34D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.37D+08 Max=9.45D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.79D+08 Max=5.78D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.93D+08 Max=1.85D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.13D+08 Max=2.13D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.25D+08 Max=2.39D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.95D+08 Max=2.09D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.52D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.74D+07 Max=6.15D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.91D+07 Max=6.73D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.98D+07 Max=3.87D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.72D+07 Max=2.69D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.02D+07 Max=1.98D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.43D+07 Max=1.24D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.14D+07 Max=1.25D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.08D+06 Max=5.10D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.86D+06 Max=4.10D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.00D+06 Max=3.14D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.86D+06 Max=3.82D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.22D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.73D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.53D+05 Max=4.80D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.86D+05 Max=2.18D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.18D+05 Max=1.50D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.39D+05 Max=8.89D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.22D+05 Max=7.40D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.66D+04 Max=3.00D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.67D+04 Max=2.22D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.92D+04 Max=2.06D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.64D+04 Max=1.39D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.62D+04 Max=2.06D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.84D+03 Max=6.67D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.11D+03 Max=4.33D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.13D+03 Max=3.10D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.12D+03 Max=2.52D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.20D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.36D+02 Max=5.63D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.64D+02 Max=5.27D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.45D+02 Max=2.18D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.47D+01 Max=5.03D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.47D+01 Max=1.85D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.02D+00 Max=7.66D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.43D+00 Max=1.89D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.59D+00 Max=1.05D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.40D-01 Max=3.49D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.82D-01 Max=1.82D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.55D-01 Max=8.47D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.54D-02 Max=2.78D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.61D-02 Max=1.35D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.34D-03 Max=8.98D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.14D-03 Max=2.85D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.14D-04 Max=5.93D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.67D-04 Max=3.15D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.36D-05 Max=5.59D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.56D-05 Max=1.61D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.02D-05 Max=5.63D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.03D-06 Max=2.94D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.34D-06 Max=7.67D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.86D-07 Max=4.37D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.93D-07 Max=1.27D-05 LinEq1: Iter= 95 NonCon= 6 RMS=1.00D-07 Max=4.70D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.83D-08 Max=3.03D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.61D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.27D-09 Max=4.65D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.40D-09 Max=2.21D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.05D-09 Max=5.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707312D+03 2 -0.782395D-01 0.410401D+03 3 -0.509612D-01 0.691574D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853852D+03 2 -0.117215D+00 0.452902D+03 3 -0.656353D-01 0.658117D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.157177D+00 0.483354D+03 3 -0.944521D-01 0.624269D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510695D+00 0.541494D+03 3 -0.339203D+00 0.512599D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268006D+05 2 0.109630D+02 0.860937D+03 3 0.630113D+01 0.786910D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.65 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.259982D+01 0.252300D+04 3 0.116767D+01 0.650364D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644937D+03 2 0.263092D+01 -0.138734D+04 3 0.707836D-01 -0.135724D+01 -0.512976D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707312D+03-0.782395D-01-0.509612D-01 2-0.782395D-01 0.410401D+03 0.691574D-01 3-0.509612D-01 0.691574D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853852D+03-0.117215D+00-0.656353D-01 2-0.117215D+00 0.452902D+03 0.658117D-01 3-0.656353D-01 0.658117D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.157177D+00-0.944521D-01 2-0.157177D+00 0.483354D+03 0.624269D-01 3-0.944521D-01 0.624269D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510695D+00-0.339203D+00 2-0.510695D+00 0.541494D+03 0.512599D-01 3-0.339203D+00 0.512599D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268006D+05 0.109630D+02 0.630113D+01 2 0.109630D+02 0.860937D+03 0.786910D-01 3 0.630113D+01 0.786910D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.259982D+01 0.116767D+01 2 0.259982D+01 0.252300D+04 0.650364D+00 3 0.116767D+01 0.650364D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644937D+03 0.263092D+01 0.707836D-01 2 0.263092D+01-0.138734D+04-0.135724D+01 3 0.707836D-01-0.135724D+01-0.512976D+03 Leave Link 1002 at Mon Nov 10 13:18:24 2008, MaxMem= 1009254400 cpu: 218102.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002794 0.089882 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075603 -0.005519 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051500 0.057888 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051900 0.012732 5 Ag 0.002794 0.075603 0.051500 0.051900 18.628241 0.061007 6 Ag 0.089882 -0.005519 0.057888 0.012732 0.061007 18.632524 7 Ag 0.090147 -0.005417 0.012758 0.057708 0.060763 0.047971 8 Ag 0.089847 -0.005439 0.012758 0.057965 0.013086 0.017426 9 Ag 0.089869 -0.005643 0.057851 0.012715 0.013069 0.056945 10 Ag 0.002828 0.075970 0.051308 0.051603 0.018042 0.013090 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004412 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090147 0.089847 0.089869 0.002828 0.055469 -0.002352 2 Ag -0.005417 -0.005439 -0.005643 0.075970 0.000022 0.000002 3 Ag 0.012758 0.012758 0.057851 0.051308 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051603 0.000376 -0.000124 5 Ag 0.060763 0.013086 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047971 0.017426 0.056945 0.013090 -0.004412 -0.002533 7 Ag 18.632006 0.056657 0.017359 0.013108 -0.004470 0.002287 8 Ag 0.056657 18.632301 0.048192 0.060837 -0.004323 0.002215 9 Ag 0.017359 0.048192 18.632794 0.060843 -0.004522 -0.002545 10 Ag 0.013108 0.060837 0.060843 18.627703 -0.000587 0.000047 11 N -0.004470 -0.004323 -0.004522 -0.000587 6.325454 0.462009 12 C 0.002287 0.002215 -0.002545 0.000047 0.462009 5.281208 13 C -0.002557 -0.002540 0.002286 0.000048 0.462042 -0.197097 14 C 0.000663 0.000682 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003245 -0.003282 0.001951 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043328 -0.028788 17 H 0.001951 0.001924 -0.003221 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076328 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000630 0.001941 0.000671 -0.003257 0.000010 7 Ag -0.002557 0.000663 -0.003245 -0.000635 0.001951 0.000011 8 Ag -0.002540 0.000682 -0.003282 -0.000621 0.001924 0.000009 9 Ag 0.002286 -0.000635 0.001951 0.000657 -0.003221 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197097 0.452396 0.328396 -0.028788 0.006386 -0.076328 13 C 5.281287 -0.028779 0.006385 0.452429 0.328401 -0.076346 14 C -0.028779 5.089208 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089148 -0.050678 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050678 0.482340 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005403 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324390 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324390 19 H 0.473476 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022190 7 Ag 0.023090 8 Ag 0.022462 9 Ag 0.022180 10 Ag 0.025104 11 N -0.118685 12 C -0.212092 13 C -0.212239 14 C -0.178828 15 H 0.245400 16 C -0.178799 17 H 0.245357 18 C -0.166428 19 H 0.238581 20 H 0.238573 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022190 7 Ag 0.023090 8 Ag 0.022462 9 Ag 0.022180 10 Ag 0.025104 11 N -0.118685 12 C 0.033308 13 C 0.033118 14 C 0.059753 15 H 0.000000 16 C 0.059775 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0018 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8996 YY= -226.3549 ZZ= -236.6859 XY= 0.0516 XZ= 0.0443 YZ= 0.0210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3747 ZZ= -21.7057 XY= 0.0516 XZ= 0.0443 YZ= 0.0210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9180 YYY= 0.0406 ZZZ= 0.0604 XYY= 64.5357 XXY= 0.0005 XXZ= -0.0606 XZZ= 135.7822 YZZ= 0.0324 YYZ= 0.0049 XYZ= -0.1680 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1958 YYYY= -2406.1742 ZZZZ= -2207.0627 XXXY= 0.9690 XXXZ= 1.2682 YYYX= -0.1766 YYYZ= -0.0462 ZZZX= -0.3374 ZZZY= -0.2112 XXYY= -2540.3510 XXZZ= -3001.1796 YYZZ= -782.6897 XXYZ= 1.1321 YYXZ= 0.0096 ZZXY= -0.1615 N-N= 3.261274513008D+03 E-N=-1.023204257246D+04 KE= 7.865514711724D+02 Exact polarizability: 707.312 -0.078 410.401 -0.051 0.069 377.532 Approx polarizability:1513.025 -0.1231091.856 -0.055 0.1831004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Nov 10 13:18:27 2008, MaxMem= 1009254400 cpu: 48.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 19 IXYZ=3 IStep= 2. Leave Link 106 at Mon Nov 10 13:18:27 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2781061114 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Nov 10 13:18:28 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Mon Nov 10 13:18:36 2008, MaxMem= 1009254400 cpu: 322.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 10 13:18:36 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 10 13:18:37 2008, MaxMem= 1009254400 cpu: 14.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564645322 DIIS: error= 1.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564645322 IErMin= 1 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=1.08D-04 OVMax= 5.51D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 2.43D-06 CP: 1.00D+00 E= -1706.29564650462 Delta-E= -0.000000051399 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564650462 IErMin= 2 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 9.29D-09 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D+00 0.745D+00 Coeff: 0.255D+00 0.745D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.34D-07 MaxDP=8.71D-05 DE=-5.14D-08 OVMax= 7.48D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.25D-07 CP: 1.00D+00 9.54D-01 E= -1706.29564650525 Delta-E= -0.000000000631 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564650525 IErMin= 2 ErrMin= 1.04D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 8.54D-09 BMatP= 9.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-03 0.489D+00 0.510D+00 Coeff: 0.447D-03 0.489D+00 0.510D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.25D-07 MaxDP=3.97D-05 DE=-6.31D-10 OVMax= 4.44D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.97D-07 CP: 1.00D+00 9.98D-01 5.00D-01 E= -1706.29564651118 Delta-E= -0.000000005929 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564651118 IErMin= 4 ErrMin= 1.99D-06 ErrMax= 1.99D-06 EMaxC= 1.00D-01 BMatC= 4.39D-10 BMatP= 8.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-02 0.285D+00 0.325D+00 0.398D+00 Coeff: -0.712D-02 0.285D+00 0.325D+00 0.398D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=5.52D-06 DE=-5.93D-09 OVMax= 9.54D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 7.41D-08 CP: 1.00D+00 9.97D-01 5.37D-01 5.03D-01 E= -1706.29564651188 Delta-E= -0.000000000706 Rises=F Damp=F DIIS: error= 4.43D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564651188 IErMin= 5 ErrMin= 4.43D-07 ErrMax= 4.43D-07 EMaxC= 1.00D-01 BMatC= 2.70D-11 BMatP= 4.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-02 0.974D-01 0.120D+00 0.217D+00 0.570D+00 Coeff: -0.443D-02 0.974D-01 0.120D+00 0.217D+00 0.570D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.78D-08 MaxDP=2.22D-06 DE=-7.06D-10 OVMax= 4.32D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.74D-08 CP: 1.00D+00 9.98D-01 5.38D-01 5.98D-01 4.62D-01 E= -1706.29564651187 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564651188 IErMin= 6 ErrMin= 1.85D-07 ErrMax= 1.85D-07 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 2.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-02 0.168D-01 0.263D-01 0.791D-01 0.421D+00 0.458D+00 Coeff: -0.204D-02 0.168D-01 0.263D-01 0.791D-01 0.421D+00 0.458D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=1.31D-06 DE= 1.09D-11 OVMax= 2.44D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.29D-09 CP: 1.00D+00 9.98D-01 5.38D-01 5.54D-01 7.24D-01 CP: 4.27D-01 E= -1706.29564651299 Delta-E= -0.000000001114 Rises=F Damp=F DIIS: error= 5.01D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564651299 IErMin= 7 ErrMin= 5.01D-08 ErrMax= 5.01D-08 EMaxC= 1.00D-01 BMatC= 7.91D-13 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.871D-03 0.206D-02 0.598D-02 0.299D-01 0.210D+00 0.287D+00 Coeff-Com: 0.465D+00 Coeff: -0.871D-03 0.206D-02 0.598D-02 0.299D-01 0.210D+00 0.287D+00 Coeff: 0.465D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.19D-09 MaxDP=3.76D-07 DE=-1.11D-09 OVMax= 6.67D-07 SCF Done: E(RB+HF-LYP) = -1706.29564651 A.U. after 7 cycles Convg = 0.8191D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865520728686D+02 PE=-1.023205025966D+04 EE= 4.477924434162D+03 Leave Link 502 at Mon Nov 10 13:19:01 2008, MaxMem= 1009254400 cpu: 930.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031837D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882426D-01 Leave Link 801 at Mon Nov 10 13:19:02 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.13D+02 Max=1.45D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.85D+02 Max=2.88D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.23D+03 Max=9.60D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.39D+04 Max=3.47D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.91D+04 Max=5.18D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.34D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.90D+05 Max=2.43D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.18D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.63D+05 Max=3.06D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.92D+05 Max=1.04D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.81D+06 Max=4.77D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.04D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.34D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.67D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.79D+07 Max=1.07D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.25D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.47D+08 Max=4.30D+10 LinEq1: Iter= 18 NonCon= 21 RMS=7.84D+08 Max=8.35D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.11D+09 Max=8.94D+10 LinEq1: Iter= 20 NonCon= 21 RMS=3.01D+09 Max=4.48D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.54D+09 Max=6.85D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.11D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.61D+09 Max=6.44D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.89D+09 Max=9.13D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.12D+09 Max=2.59D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.19D+09 Max=1.47D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.04D+09 Max=1.31D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.16D+09 Max=2.97D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.18D+09 Max=2.22D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.43D+09 Max=1.72D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.48D+09 Max=9.42D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.67D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.90D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.29D+08 Max=7.33D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.34D+08 Max=9.34D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.80D+08 Max=5.75D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.93D+08 Max=1.78D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.19D+08 Max=2.17D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.41D+08 Max=2.70D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.96D+08 Max=2.07D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.54D+08 Max=1.28D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.75D+07 Max=6.12D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.87D+07 Max=6.68D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.96D+07 Max=3.80D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.72D+07 Max=2.67D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.02D+07 Max=2.00D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.43D+07 Max=1.23D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.15D+07 Max=1.26D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.09D+06 Max=5.12D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.85D+06 Max=4.02D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.03D+06 Max=3.15D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.87D+06 Max=3.76D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.21D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.28D+06 Max=7.66D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.34D+05 Max=4.84D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.77D+05 Max=2.19D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.14D+05 Max=1.45D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.36D+05 Max=8.75D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.20D+05 Max=7.28D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.64D+04 Max=2.99D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.71D+04 Max=2.21D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.97D+04 Max=2.02D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.65D+04 Max=1.38D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.59D+04 Max=2.01D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.81D+03 Max=6.78D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.13D+03 Max=4.45D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.15D+03 Max=3.13D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.13D+03 Max=2.52D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.21D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.40D+02 Max=5.65D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.66D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.47D+02 Max=2.20D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.60D+01 Max=5.13D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.53D+01 Max=1.82D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.16D+00 Max=8.01D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.41D+00 Max=2.08D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.67D+00 Max=1.04D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.40D-01 Max=3.82D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.70D-01 Max=1.56D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.52D-01 Max=8.29D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.61D-02 Max=3.04D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.65D-02 Max=1.44D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.60D-03 Max=9.20D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.21D-03 Max=2.78D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.24D-04 Max=5.83D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.68D-04 Max=3.17D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.33D-05 Max=5.57D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.57D-05 Max=1.60D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.01D-05 Max=5.92D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.01D-06 Max=2.93D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.33D-06 Max=7.60D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.82D-07 Max=4.30D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.88D-07 Max=1.27D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.82D-08 Max=4.69D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.72D-08 Max=3.01D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.58D-08 Max=9.97D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.24D-09 Max=4.15D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.36D-09 Max=2.14D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.62D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707299D+03 2 -0.853017D-01 0.410397D+03 3 -0.518826D-01 0.697527D-01 0.377533D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853838D+03 2 -0.124695D+00 0.452897D+03 3 -0.678731D-01 0.663578D-01 0.419281D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979633D+03 2 -0.165022D+00 0.483350D+03 3 -0.966205D-01 0.629584D-01 0.449305D+03 Isotropic polarizability for W= 0.072323 637.43 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152153D+04 2 -0.520808D+00 0.541491D+03 3 -0.343128D+00 0.517945D-01 0.506884D+03 Isotropic polarizability for W= 0.088645 856.63 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267972D+05 2 0.109856D+02 0.860942D+03 3 0.633575D+01 0.796631D-01 0.818730D+03 Isotropic polarizability for W= 0.123144 -8372.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196160D+03 2 0.256836D+01 0.252339D+04 3 0.117476D+01 0.683984D+00 0.191410D+04 Isotropic polarizability for W= 0.140195 1413.77 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644869D+03 2 0.259581D+01 -0.138642D+04 3 0.336959D-02 -0.141121D+01 -0.512413D+03 Isotropic polarizability for W= 0.154452 -847.90 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707299D+03-0.853017D-01-0.518826D-01 2-0.853017D-01 0.410397D+03 0.697527D-01 3-0.518826D-01 0.697527D-01 0.377533D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853838D+03-0.124695D+00-0.678731D-01 2-0.124695D+00 0.452897D+03 0.663578D-01 3-0.678731D-01 0.663578D-01 0.419281D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979633D+03-0.165022D+00-0.966205D-01 2-0.165022D+00 0.483350D+03 0.629584D-01 3-0.966205D-01 0.629584D-01 0.449305D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152153D+04-0.520808D+00-0.343128D+00 2-0.520808D+00 0.541491D+03 0.517945D-01 3-0.343128D+00 0.517945D-01 0.506884D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267972D+05 0.109856D+02 0.633575D+01 2 0.109856D+02 0.860942D+03 0.796631D-01 3 0.633575D+01 0.796631D-01 0.818730D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196160D+03 0.256836D+01 0.117476D+01 2 0.256836D+01 0.252339D+04 0.683984D+00 3 0.117476D+01 0.683984D+00 0.191410D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644869D+03 0.259581D+01 0.336959D-02 2 0.259581D+01-0.138642D+04-0.141121D+01 3 0.336959D-02-0.141121D+01-0.512413D+03 Leave Link 1002 at Mon Nov 10 14:42:17 2008, MaxMem= 1009254400 cpu: 239284.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37982 -10.26557 -10.26555 -10.24991 -10.24090 Alpha occ. eigenvalues -- -10.24086 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24224 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98557 -0.84018 -0.80083 -0.66788 Alpha occ. eigenvalues -- -0.66355 -0.56440 -0.51696 -0.50580 -0.46912 Alpha occ. eigenvalues -- -0.44383 -0.43230 -0.40201 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32917 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27572 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12165 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13653 0.13683 0.15779 0.16214 0.16769 Alpha virt. eigenvalues -- 0.19889 0.21075 0.21249 0.21328 0.21554 Alpha virt. eigenvalues -- 0.21672 0.21766 0.23983 0.24624 0.25630 Alpha virt. eigenvalues -- 0.25763 0.26112 0.27195 0.27484 0.28513 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30098 0.30796 0.31647 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34498 0.34794 0.35376 Alpha virt. eigenvalues -- 0.36582 0.37030 0.37685 0.38979 0.40923 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44333 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54775 0.55208 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57156 0.57401 0.57992 0.58717 0.58768 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62721 0.63446 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67369 0.67414 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68723 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76639 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94881 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03044 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06547 1.08507 1.08745 1.08948 Alpha virt. eigenvalues -- 1.09592 1.12252 1.12386 1.12991 1.13201 Alpha virt. eigenvalues -- 1.13331 1.14224 1.19710 1.20959 1.21195 Alpha virt. eigenvalues -- 1.38329 1.45150 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67164 1.82796 1.83369 2.60539 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658798 -0.008757 -0.001493 -0.001593 0.002793 0.089882 2 Ag -0.008757 18.957052 0.086090 0.085710 0.075602 -0.005518 3 Ag -0.001493 0.086090 18.628685 0.016833 0.051501 0.057887 4 Ag -0.001593 0.085710 0.016833 18.629523 0.051900 0.012732 5 Ag 0.002793 0.075602 0.051501 0.051900 18.628243 0.061006 6 Ag 0.089882 -0.005518 0.057887 0.012732 0.061006 18.632525 7 Ag 0.090144 -0.005417 0.012758 0.057708 0.060763 0.047968 8 Ag 0.089846 -0.005441 0.012757 0.057965 0.013086 0.017426 9 Ag 0.089868 -0.005642 0.057850 0.012715 0.013068 0.056945 10 Ag 0.002828 0.075970 0.051309 0.051602 0.018043 0.013090 11 N 0.055473 0.000022 0.000365 0.000376 -0.000586 -0.004410 12 C -0.002349 0.000002 -0.000060 -0.000124 0.000049 -0.002535 13 C -0.002348 0.000002 -0.000124 -0.000060 0.000047 0.002232 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002411 0.000000 0.000062 0.000000 -0.000022 0.000673 17 H 0.012342 -0.000001 -0.000295 -0.000022 0.000048 -0.003260 18 C -0.003743 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002387 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002379 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090144 0.089846 0.089868 0.002828 0.055473 -0.002349 2 Ag -0.005417 -0.005441 -0.005642 0.075970 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057850 0.051309 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060763 0.013086 0.013068 0.018043 -0.000586 0.000049 6 Ag 0.047968 0.017426 0.056945 0.013090 -0.004410 -0.002535 7 Ag 18.632014 0.056662 0.017357 0.013108 -0.004472 0.002288 8 Ag 0.056662 18.632306 0.048190 0.060837 -0.004326 0.002215 9 Ag 0.017357 0.048190 18.632795 0.060843 -0.004520 -0.002546 10 Ag 0.013108 0.060837 0.060843 18.627705 -0.000587 0.000047 11 N -0.004472 -0.004326 -0.004520 -0.000587 6.325429 0.462000 12 C 0.002288 0.002215 -0.002546 0.000047 0.462000 5.281222 13 C -0.002557 -0.002540 0.002287 0.000048 0.462093 -0.197084 14 C 0.000663 0.000680 -0.000635 -0.000021 -0.043339 0.452366 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026621 0.328398 16 C -0.000637 -0.000623 0.000660 -0.000022 -0.043364 -0.028809 17 H 0.001952 0.001926 -0.003224 0.000052 -0.026612 0.006385 18 C 0.000012 0.000009 0.000010 0.000000 -0.035013 -0.076311 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018049 20 H 0.000152 0.000150 -0.000291 0.000001 0.003481 0.000810 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002348 -0.002412 0.012403 -0.002411 0.012342 -0.003743 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002232 -0.000630 0.001941 0.000673 -0.003260 0.000009 7 Ag -0.002557 0.000663 -0.003246 -0.000637 0.001952 0.000012 8 Ag -0.002540 0.000680 -0.003282 -0.000623 0.001926 0.000009 9 Ag 0.002287 -0.000635 0.001951 0.000660 -0.003224 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462093 -0.043339 -0.026621 -0.043364 -0.026612 -0.035013 12 C -0.197084 0.452366 0.328398 -0.028809 0.006385 -0.076311 13 C 5.281306 -0.028776 0.006384 0.452368 0.328403 -0.076371 14 C -0.028776 5.089156 -0.050688 -0.057313 -0.000958 0.527776 15 H 0.006384 -0.050688 0.482289 -0.000958 -0.000069 0.004415 16 C 0.452368 -0.057313 -0.000958 5.089330 -0.050710 0.527813 17 H 0.328403 -0.000958 -0.000069 -0.050710 0.482364 0.004418 18 C -0.076371 0.527776 0.004415 0.527813 0.004418 5.005317 19 H 0.000808 0.312892 0.001972 0.004619 0.000004 -0.018155 20 H -0.018047 0.004613 0.000004 0.312910 0.001977 -0.018121 21 H 0.004175 -0.024610 -0.000068 -0.024611 -0.000068 0.324397 19 20 21 1 Ag 0.002387 0.002379 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003481 -0.000182 12 C -0.018049 0.000810 0.004175 13 C 0.000808 -0.018047 0.004175 14 C 0.312892 0.004613 -0.024610 15 H 0.001972 0.000004 -0.000068 16 C 0.004619 0.312910 -0.024611 17 H 0.000004 0.001977 -0.000068 18 C -0.018155 -0.018121 0.324397 19 H 0.473478 -0.000076 -0.001647 20 H -0.000076 0.473235 -0.001639 21 H -0.001647 -0.001639 0.476887 Mulliken atomic charges: 1 1 Ag -0.084405 2 Ag -0.249672 3 Ag 0.025908 4 Ag 0.024983 5 Ag 0.024428 6 Ag 0.022189 7 Ag 0.023088 8 Ag 0.022460 9 Ag 0.022182 10 Ag 0.025103 11 N -0.118685 12 C -0.212091 13 C -0.212245 14 C -0.178806 15 H 0.245399 16 C -0.178955 17 H 0.245353 18 C -0.166458 19 H 0.238582 20 H 0.238762 21 H 0.242880 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084405 2 Ag -0.249672 3 Ag 0.025908 4 Ag 0.024983 5 Ag 0.024428 6 Ag 0.022189 7 Ag 0.023088 8 Ag 0.022460 9 Ag 0.022182 10 Ag 0.025103 11 N -0.118685 12 C 0.033308 13 C 0.033108 14 C 0.059776 15 H 0.000000 16 C 0.059807 17 H 0.000000 18 C 0.076423 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.8707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0021 Z= -0.0010 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9042 YY= -226.3530 ZZ= -236.6856 XY= 0.0528 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0767 YY= -11.3721 ZZ= -21.7046 XY= 0.0528 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.8573 YYY= 0.0343 ZZZ= 0.0583 XYY= 64.5230 XXY= 0.0038 XXZ= -0.0051 XZZ= 135.7775 YZZ= 0.0316 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.9155 YYYY= -2406.1531 ZZZZ= -2207.0642 XXXY= 0.8450 XXXZ= 0.8221 YYYX= -0.1301 YYYZ= -0.0373 ZZZX= -0.3238 ZZZY= -0.2147 XXYY= -2540.2804 XXZZ= -3001.1375 YYZZ= -782.6880 XXYZ= 1.2821 YYXZ= -0.0291 ZZXY= -0.1525 N-N= 3.261278106111D+03 E-N=-1.023205024039D+04 KE= 7.865520728686D+02 Exact polarizability: 707.299 -0.085 410.397 -0.052 0.070 377.533 Approx polarizability:1513.011 -0.1281091.853 -0.054 0.1821004.306 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Nov 10 14:42:20 2008, MaxMem= 1009254400 cpu: 30.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 20 IXYZ=1 IStep= 1. Leave Link 106 at Mon Nov 10 14:42:20 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2708996441 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Nov 10 14:42:21 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Mon Nov 10 14:42:29 2008, MaxMem= 1009254400 cpu: 356.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 10 14:42:29 2008, MaxMem= 1009254400 cpu: 6.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 10 14:42:30 2008, MaxMem= 1009254400 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564648525 DIIS: error= 1.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564648525 IErMin= 1 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=1.08D-04 OVMax= 5.51D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 2.43D-06 CP: 1.00D+00 E= -1706.29564653634 Delta-E= -0.000000051092 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564653634 IErMin= 2 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 9.31D-09 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D+00 0.745D+00 Coeff: 0.255D+00 0.745D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.34D-07 MaxDP=8.72D-05 DE=-5.11D-08 OVMax= 7.50D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.26D-07 CP: 1.00D+00 9.54D-01 E= -1706.29564653722 Delta-E= -0.000000000879 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564653722 IErMin= 2 ErrMin= 1.04D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 8.54D-09 BMatP= 9.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-03 0.489D+00 0.511D+00 Coeff: 0.362D-03 0.489D+00 0.511D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.24D-07 MaxDP=3.97D-05 DE=-8.79D-10 OVMax= 4.45D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 9.97D-01 5.02D-01 E= -1706.29564655053 Delta-E= -0.000000013317 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564655053 IErMin= 4 ErrMin= 2.00D-06 ErrMax= 2.00D-06 EMaxC= 1.00D-01 BMatC= 4.32D-10 BMatP= 8.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.713D-02 0.284D+00 0.324D+00 0.399D+00 Coeff: -0.713D-02 0.284D+00 0.324D+00 0.399D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=5.48D-06 DE=-1.33D-08 OVMax= 9.16D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 7.28D-08 CP: 1.00D+00 9.97D-01 5.38D-01 5.12D-01 E= -1706.29564655089 Delta-E= -0.000000000357 Rises=F Damp=F DIIS: error= 4.44D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564655089 IErMin= 5 ErrMin= 4.44D-07 ErrMax= 4.44D-07 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 4.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-02 0.962D-01 0.118D+00 0.217D+00 0.573D+00 Coeff: -0.441D-02 0.962D-01 0.118D+00 0.217D+00 0.573D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.64D-08 MaxDP=2.12D-06 DE=-3.57D-10 OVMax= 4.23D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.72D-08 CP: 1.00D+00 9.98D-01 5.39D-01 6.01D-01 4.69D-01 E= -1706.29564655093 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564655093 IErMin= 6 ErrMin= 1.78D-07 ErrMax= 1.78D-07 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 2.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-02 0.167D-01 0.261D-01 0.793D-01 0.424D+00 0.456D+00 Coeff: -0.203D-02 0.167D-01 0.261D-01 0.793D-01 0.424D+00 0.456D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=1.28D-06 DE=-4.00D-11 OVMax= 2.43D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.32D-09 CP: 1.00D+00 9.98D-01 5.38D-01 5.60D-01 7.31D-01 CP: 4.20D-01 E= -1706.29564654981 Delta-E= 0.000000001117 Rises=F Damp=F DIIS: error= 4.85D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29564655093 IErMin= 7 ErrMin= 4.85D-08 ErrMax= 4.85D-08 EMaxC= 1.00D-01 BMatC= 7.94D-13 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-03 0.203D-02 0.594D-02 0.300D-01 0.212D+00 0.287D+00 Coeff-Com: 0.464D+00 Coeff: -0.868D-03 0.203D-02 0.594D-02 0.300D-01 0.212D+00 0.287D+00 Coeff: 0.464D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.23D-09 MaxDP=3.76D-07 DE= 1.12D-09 OVMax= 6.71D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 3.55D-09 CP: 1.00D+00 9.98D-01 5.39D-01 5.72D-01 6.80D-01 CP: 5.43D-01 5.88D-01 E= -1706.29564655132 Delta-E= -0.000000001508 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29564655132 IErMin= 8 ErrMin= 1.39D-08 ErrMax= 1.39D-08 EMaxC= 1.00D-01 BMatC= 5.41D-14 BMatP= 7.94D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-03 0.425D-04 0.160D-02 0.113D-01 0.908D-01 0.129D+00 Coeff-Com: 0.270D+00 0.498D+00 Coeff: -0.341D-03 0.425D-04 0.160D-02 0.113D-01 0.908D-01 0.129D+00 Coeff: 0.270D+00 0.498D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.54D-09 MaxDP=1.22D-07 DE=-1.51D-09 OVMax= 1.89D-07 SCF Done: E(RB+HF-LYP) = -1706.29564655 A.U. after 8 cycles Convg = 0.2535D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865508646868D+02 PE=-1.023203485652D+04 EE= 4.477917445638D+03 Leave Link 502 at Mon Nov 10 14:42:56 2008, MaxMem= 1009254400 cpu: 1080.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031927D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44883313D-01 Leave Link 801 at Mon Nov 10 14:42:56 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.98D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.87D+02 Max=2.93D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.32D+03 Max=9.66D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.41D+04 Max=3.51D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.96D+04 Max=5.16D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.24D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.92D+05 Max=2.45D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.19D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.62D+05 Max=3.05D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.87D+05 Max=1.03D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.79D+06 Max=4.75D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.11D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.32D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.61D+07 Max=3.65D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.87D+07 Max=1.09D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.26D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.06D+08 Max=3.95D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.38D+08 Max=8.38D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.40D+09 Max=1.30D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.54D+09 Max=4.63D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.92D+09 Max=7.62D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.10D+09 Max=3.76D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.59D+09 Max=6.42D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.85D+09 Max=9.10D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.09D+09 Max=2.52D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.07D+09 Max=1.43D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.03D+09 Max=1.24D+11 LinEq1: Iter= 29 NonCon= 19 RMS=1.97D+09 Max=2.72D+11 LinEq1: Iter= 30 NonCon= 19 RMS=1.95D+09 Max=1.85D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.22D+09 Max=1.72D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.43D+09 Max=8.87D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.14D+09 Max=7.50D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.86D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.23D+08 Max=7.50D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.45D+08 Max=9.58D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.80D+08 Max=5.81D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.94D+08 Max=1.91D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.19D+08 Max=2.18D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.40D+08 Max=2.69D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.95D+08 Max=2.07D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.55D+08 Max=1.26D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.75D+07 Max=6.12D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.87D+07 Max=6.68D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.97D+07 Max=3.92D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.73D+07 Max=2.71D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.03D+07 Max=1.98D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.44D+07 Max=1.26D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.14D+07 Max=1.24D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.13D+06 Max=5.16D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.88D+06 Max=4.19D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.97D+06 Max=3.12D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.86D+06 Max=3.88D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.22D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.30D+06 Max=7.79D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.71D+05 Max=4.89D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.94D+05 Max=2.16D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.21D+05 Max=1.47D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.41D+05 Max=8.99D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.25D+05 Max=7.59D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.71D+04 Max=2.96D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.72D+04 Max=2.23D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.02D+04 Max=2.20D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.71D+04 Max=1.46D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.68D+04 Max=2.14D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.01D+04 Max=6.51D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.19D+03 Max=4.08D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.16D+03 Max=3.15D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.14D+03 Max=2.53D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.21D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.37D+02 Max=5.66D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.65D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.19D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.57D+01 Max=5.10D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.52D+01 Max=1.82D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.04D+00 Max=7.94D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.38D+00 Max=1.69D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.46D+00 Max=1.04D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.38D-01 Max=3.80D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.68D-01 Max=1.62D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.50D-01 Max=8.24D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.48D-02 Max=2.60D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.58D-02 Max=1.25D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.08D-03 Max=8.66D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.06D-03 Max=2.90D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.05D-04 Max=5.98D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.67D-04 Max=3.14D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.29D-05 Max=5.55D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.56D-05 Max=1.59D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.02D-05 Max=5.89D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.06D-06 Max=2.96D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.34D-06 Max=7.71D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.89D-07 Max=4.35D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.91D-07 Max=1.28D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.95D-08 Max=4.71D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.78D-08 Max=3.03D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.60D-08 Max=1.01D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.29D-09 Max=4.20D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.42D-09 Max=2.12D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.07D-09 Max=5.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707324D+03 2 -0.711925D-01 0.410406D+03 3 -0.518392D-01 0.697802D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853867D+03 2 -0.109727D+00 0.452906D+03 3 -0.678222D-01 0.663857D-01 0.419279D+03 Isotropic polarizability for W= 0.058042 575.35 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979670D+03 2 -0.149378D+00 0.483358D+03 3 -0.965699D-01 0.629860D-01 0.449303D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152164D+04 2 -0.500643D+00 0.541498D+03 3 -0.343084D+00 0.518180D-01 0.506882D+03 Isotropic polarizability for W= 0.088645 856.67 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268040D+05 2 0.109401D+02 0.860932D+03 3 0.633648D+01 0.796753D-01 0.818714D+03 Isotropic polarizability for W= 0.123144 -8374.78 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196231D+03 2 0.263124D+01 0.252261D+04 3 0.117469D+01 0.682763D+00 0.191383D+04 Isotropic polarizability for W= 0.140195 1413.40 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.645005D+03 2 0.266614D+01 -0.138826D+04 3 0.462296D-02 -0.141229D+01 -0.513538D+03 Isotropic polarizability for W= 0.154452 -848.93 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707324D+03-0.711925D-01-0.518392D-01 2-0.711925D-01 0.410406D+03 0.697802D-01 3-0.518392D-01 0.697802D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853867D+03-0.109727D+00-0.678222D-01 2-0.109727D+00 0.452906D+03 0.663857D-01 3-0.678222D-01 0.663857D-01 0.419279D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979670D+03-0.149378D+00-0.965699D-01 2-0.149378D+00 0.483358D+03 0.629860D-01 3-0.965699D-01 0.629860D-01 0.449303D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152164D+04-0.500643D+00-0.343084D+00 2-0.500643D+00 0.541498D+03 0.518180D-01 3-0.343084D+00 0.518180D-01 0.506882D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268040D+05 0.109401D+02 0.633648D+01 2 0.109401D+02 0.860932D+03 0.796753D-01 3 0.633648D+01 0.796753D-01 0.818714D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196231D+03 0.263124D+01 0.117469D+01 2 0.263124D+01 0.252261D+04 0.682763D+00 3 0.117469D+01 0.682763D+00 0.191383D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.645005D+03 0.266614D+01 0.462296D-02 2 0.266614D+01-0.138826D+04-0.141229D+01 3 0.462296D-02-0.141229D+01-0.513538D+03 Leave Link 1002 at Mon Nov 10 16:02:23 2008, MaxMem= 1009254400 cpu: 227712.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26559 -10.26556 -10.24989 -10.24094 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57531 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21256 -0.98558 -0.84017 -0.80080 -0.66786 Alpha occ. eigenvalues -- -0.66351 -0.56438 -0.51698 -0.50571 -0.46909 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40193 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36192 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33243 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31255 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29909 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12160 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13648 0.13680 0.15777 0.16214 0.16765 Alpha virt. eigenvalues -- 0.19881 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21762 0.23985 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26110 0.27195 0.27484 0.28511 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35383 Alpha virt. eigenvalues -- 0.36590 0.37027 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42080 0.43031 0.44334 0.45500 0.47382 Alpha virt. eigenvalues -- 0.53072 0.54768 0.55190 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57399 0.57998 0.58717 0.58772 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62724 0.63457 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67470 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68721 0.71431 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92014 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94878 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03041 1.04123 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06543 1.08507 1.08750 1.08945 Alpha virt. eigenvalues -- 1.09592 1.12212 1.12372 1.12990 1.13199 Alpha virt. eigenvalues -- 1.13331 1.14210 1.19710 1.20959 1.21189 Alpha virt. eigenvalues -- 1.38347 1.45153 1.51883 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67167 1.82796 1.83370 2.60543 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658801 -0.008756 -0.001489 -0.001595 0.002795 0.089882 2 Ag -0.008756 18.957047 0.086089 0.085710 0.075603 -0.005520 3 Ag -0.001489 0.086089 18.628678 0.016833 0.051500 0.057889 4 Ag -0.001595 0.085710 0.016833 18.629525 0.051901 0.012731 5 Ag 0.002795 0.075603 0.051500 0.051901 18.628239 0.061007 6 Ag 0.089882 -0.005520 0.057889 0.012731 0.061007 18.632522 7 Ag 0.090147 -0.005415 0.012759 0.057708 0.060763 0.047973 8 Ag 0.089850 -0.005438 0.012758 0.057966 0.013086 0.017428 9 Ag 0.089869 -0.005644 0.057852 0.012715 0.013069 0.056944 10 Ag 0.002830 0.075971 0.051308 0.051603 0.018042 0.013090 11 N 0.055464 0.000022 0.000365 0.000376 -0.000586 -0.004414 12 C -0.002355 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002332 0.000002 -0.000124 -0.000060 0.000047 0.002229 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001940 16 C -0.002400 0.000000 0.000062 0.000000 -0.000022 0.000668 17 H 0.012325 -0.000001 -0.000295 -0.000022 0.000048 -0.003254 18 C -0.003750 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002382 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000368 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090147 0.089850 0.089869 0.002830 0.055464 -0.002355 2 Ag -0.005415 -0.005438 -0.005644 0.075971 0.000022 0.000002 3 Ag 0.012759 0.012758 0.057852 0.051308 0.000365 -0.000060 4 Ag 0.057708 0.057966 0.012715 0.051603 0.000376 -0.000124 5 Ag 0.060763 0.013086 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047973 0.017428 0.056944 0.013090 -0.004414 -0.002533 7 Ag 18.632000 0.056652 0.017359 0.013107 -0.004467 0.002287 8 Ag 0.056652 18.632292 0.048195 0.060837 -0.004321 0.002213 9 Ag 0.017359 0.048195 18.632793 0.060844 -0.004525 -0.002544 10 Ag 0.013107 0.060837 0.060844 18.627701 -0.000587 0.000047 11 N -0.004467 -0.004321 -0.004525 -0.000587 6.325479 0.462018 12 C 0.002287 0.002213 -0.002544 0.000047 0.462018 5.281194 13 C -0.002556 -0.002539 0.002284 0.000048 0.461992 -0.197111 14 C 0.000665 0.000682 -0.000636 -0.000021 -0.043327 0.452426 15 H -0.003246 -0.003281 0.001950 0.000047 -0.026620 0.328394 16 C -0.000633 -0.000619 0.000655 -0.000022 -0.043291 -0.028767 17 H 0.001949 0.001923 -0.003218 0.000052 -0.026615 0.006388 18 C 0.000011 0.000008 0.000011 0.000000 -0.035046 -0.076344 19 H -0.000293 -0.000291 0.000152 0.000001 0.003476 -0.018068 20 H 0.000152 0.000149 -0.000291 0.000001 0.003474 0.000805 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004174 13 14 15 16 17 18 1 Ag -0.002332 -0.002412 0.012403 -0.002400 0.012325 -0.003750 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002229 -0.000630 0.001940 0.000668 -0.003254 0.000010 7 Ag -0.002556 0.000665 -0.003246 -0.000633 0.001949 0.000011 8 Ag -0.002539 0.000682 -0.003281 -0.000619 0.001923 0.000008 9 Ag 0.002284 -0.000636 0.001950 0.000655 -0.003218 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.461992 -0.043327 -0.026620 -0.043291 -0.026615 -0.035046 12 C -0.197111 0.452426 0.328394 -0.028767 0.006388 -0.076344 13 C 5.281269 -0.028783 0.006385 0.452489 0.328398 -0.076322 14 C -0.028783 5.089259 -0.050685 -0.057397 -0.000958 0.527726 15 H 0.006385 -0.050685 0.482286 -0.000958 -0.000069 0.004414 16 C 0.452489 -0.057397 -0.000958 5.088966 -0.050647 0.527692 17 H 0.328398 -0.000958 -0.000069 -0.050647 0.482317 0.004415 18 C -0.076322 0.527726 0.004414 0.527692 0.004415 5.005491 19 H 0.000806 0.312892 0.001972 0.004629 0.000004 -0.018138 20 H -0.018066 0.004634 0.000004 0.312852 0.001968 -0.018160 21 H 0.004178 -0.024625 -0.000068 -0.024614 -0.000068 0.324384 19 20 21 1 Ag 0.002386 0.002382 0.000368 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000149 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003476 0.003474 -0.000182 12 C -0.018068 0.000805 0.004174 13 C 0.000806 -0.018066 0.004178 14 C 0.312892 0.004634 -0.024625 15 H 0.001972 0.000004 -0.000068 16 C 0.004629 0.312852 -0.024614 17 H 0.000004 0.001968 -0.000068 18 C -0.018138 -0.018160 0.324384 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473744 -0.001655 21 H -0.001647 -0.001655 0.476916 Mulliken atomic charges: 1 1 Ag -0.084410 2 Ag -0.249669 3 Ag 0.025912 4 Ag 0.024983 5 Ag 0.024430 6 Ag 0.022189 7 Ag 0.023093 8 Ag 0.022464 9 Ag 0.022182 10 Ag 0.025105 11 N -0.118685 12 C -0.212093 13 C -0.212235 14 C -0.178849 15 H 0.245401 16 C -0.178642 17 H 0.245362 18 C -0.166399 19 H 0.238578 20 H 0.238384 21 H 0.242897 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084410 2 Ag -0.249669 3 Ag 0.025912 4 Ag 0.024983 5 Ag 0.024430 6 Ag 0.022189 7 Ag 0.023093 8 Ag 0.022464 9 Ag 0.022182 10 Ag 0.025105 11 N -0.118685 12 C 0.033308 13 C 0.033127 14 C 0.059730 15 H 0.000000 16 C 0.059742 17 H 0.000000 18 C 0.076499 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0015 Z= -0.0010 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8952 YY= -226.3567 ZZ= -236.6861 XY= 0.0505 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0842 YY= -11.3774 ZZ= -21.7068 XY= 0.0505 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9787 YYY= 0.0467 ZZZ= 0.0583 XYY= 64.5485 XXY= -0.0028 XXZ= -0.0052 XZZ= 135.7868 YZZ= 0.0332 YYZ= 0.0096 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10466.4811 YYYY= -2406.1955 ZZZZ= -2207.0613 XXXY= 1.0934 XXXZ= 0.8229 YYYX= -0.2228 YYYZ= -0.0374 ZZZX= -0.3240 ZZZY= -0.2147 XXYY= -2540.4231 XXZZ= -3001.2209 YYZZ= -782.6913 XXYZ= 1.2819 YYXZ= -0.0292 ZZXY= -0.1707 N-N= 3.261270899644D+03 E-N=-1.023203485415D+04 KE= 7.865508646868D+02 Exact polarizability: 707.324 -0.071 410.406 -0.052 0.070 377.532 Approx polarizability:1513.039 -0.1171091.859 -0.054 0.1821004.303 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Nov 10 16:02:24 2008, MaxMem= 1009254400 cpu: 40.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 20 IXYZ=1 IStep= 2. Leave Link 106 at Mon Nov 10 16:02:25 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2790237389 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Nov 10 16:02:25 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Mon Nov 10 16:02:32 2008, MaxMem= 1009254400 cpu: 280.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 10 16:02:32 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 10 16:02:33 2008, MaxMem= 1009254400 cpu: 12.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564607817 DIIS: error= 2.33D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564607817 IErMin= 1 ErrMin= 2.33D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 8.90D-08 BMatP= 8.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=1.70D-04 OVMax= 9.33D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 3.23D-06 CP: 1.00D+00 E= -1706.29564617248 Delta-E= -0.000000094308 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564617248 IErMin= 2 ErrMin= 2.04D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 8.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D+00 0.670D+00 Coeff: 0.330D+00 0.670D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=1.49D-04 DE=-9.43D-08 OVMax= 1.29D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 8.96D-01 E= -1706.29564618784 Delta-E= -0.000000015357 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564618784 IErMin= 3 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 3.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-01 0.430D+00 0.550D+00 Coeff: 0.192D-01 0.430D+00 0.550D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.56D-07 MaxDP=5.87D-05 DE=-1.54D-08 OVMax= 6.78D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.17D-07 CP: 1.00D+00 9.50D-01 5.36D-01 E= -1706.29564620616 Delta-E= -0.000000018323 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564620616 IErMin= 4 ErrMin= 3.46D-06 ErrMax= 3.46D-06 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-02 0.256D+00 0.355D+00 0.387D+00 Coeff: 0.290D-02 0.256D+00 0.355D+00 0.387D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=9.17D-06 DE=-1.83D-08 OVMax= 1.66D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 9.50D-01 5.76D-01 4.49D-01 E= -1706.29564621041 Delta-E= -0.000000004255 Rises=F Damp=F DIIS: error= 7.00D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564621041 IErMin= 5 ErrMin= 7.00D-07 ErrMax= 7.00D-07 EMaxC= 1.00D-01 BMatC= 6.66D-11 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.918D-01 0.135D+00 0.210D+00 0.564D+00 Coeff: -0.108D-02 0.918D-01 0.135D+00 0.210D+00 0.564D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.65D-08 MaxDP=4.06D-06 DE=-4.25D-09 OVMax= 7.29D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.71D-08 CP: 1.00D+00 9.49D-01 5.74D-01 5.61D-01 3.95D-01 E= -1706.29564621037 Delta-E= 0.000000000042 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564621041 IErMin= 6 ErrMin= 3.43D-07 ErrMax= 3.43D-07 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 6.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02 0.141D-01 0.262D-01 0.711D-01 0.425D+00 0.466D+00 Coeff: -0.157D-02 0.141D-01 0.262D-01 0.711D-01 0.425D+00 0.466D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.21D-08 MaxDP=2.32D-06 DE= 4.18D-11 OVMax= 4.06D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 9.49D-01 5.74D-01 5.08D-01 6.92D-01 CP: 4.17D-01 E= -1706.29564621153 Delta-E= -0.000000001161 Rises=F Damp=F DIIS: error= 7.42D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564621153 IErMin= 7 ErrMin= 7.42D-08 ErrMax= 7.42D-08 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 3.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.861D-03 0.167D-02 0.576D-02 0.268D-01 0.210D+00 0.286D+00 Coeff-Com: 0.470D+00 Coeff: -0.861D-03 0.167D-02 0.576D-02 0.268D-01 0.210D+00 0.286D+00 Coeff: 0.470D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=5.80D-07 DE=-1.16D-09 OVMax= 9.97D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 5.04D-09 CP: 1.00D+00 9.49D-01 5.74D-01 5.22D-01 6.38D-01 CP: 5.27D-01 5.93D-01 E= -1706.29564621081 Delta-E= 0.000000000725 Rises=F Damp=F DIIS: error= 2.22D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564621153 IErMin= 8 ErrMin= 2.22D-08 ErrMax= 2.22D-08 EMaxC= 1.00D-01 BMatC= 1.40D-13 BMatP= 1.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-03-0.120D-03 0.140D-02 0.103D-01 0.927D-01 0.135D+00 Coeff-Com: 0.281D+00 0.481D+00 Coeff: -0.377D-03-0.120D-03 0.140D-02 0.103D-01 0.927D-01 0.135D+00 Coeff: 0.281D+00 0.481D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.56D-09 MaxDP=1.65D-07 DE= 7.25D-10 OVMax= 2.64D-07 SCF Done: E(RB+HF-LYP) = -1706.29564621 A.U. after 8 cycles Convg = 0.3562D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865526107908D+02 PE=-1.023205252639D+04 EE= 4.477925245649D+03 Leave Link 502 at Mon Nov 10 16:02:58 2008, MaxMem= 1009254400 cpu: 1076.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031934D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882734D-01 Leave Link 801 at Mon Nov 10 16:02:59 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.13D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.89D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.25D+03 Max=9.61D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.50D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.18D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.19D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.64D+05 Max=3.07D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.94D+05 Max=1.04D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.81D+06 Max=4.78D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.04D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.34D+07 Max=2.43D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.63D+07 Max=3.67D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.89D+07 Max=1.09D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.09D+08 Max=2.27D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.50D+08 Max=4.29D+10 LinEq1: Iter= 18 NonCon= 21 RMS=7.87D+08 Max=8.41D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.12D+09 Max=9.34D+10 LinEq1: Iter= 20 NonCon= 21 RMS=3.12D+09 Max=4.59D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.59D+09 Max=6.95D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.11D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.61D+09 Max=6.45D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.88D+09 Max=9.13D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.19D+09 Max=2.67D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.23D+09 Max=1.49D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.04D+09 Max=1.43D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.29D+09 Max=3.19D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.27D+09 Max=2.25D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.46D+09 Max=1.73D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.49D+09 Max=8.85D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.67D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.15D+09 Max=8.93D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.30D+08 Max=7.60D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.50D+08 Max=9.63D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.83D+08 Max=5.85D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.94D+08 Max=1.91D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.21D+08 Max=2.19D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.42D+08 Max=2.72D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.97D+08 Max=2.07D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.55D+08 Max=1.30D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.76D+07 Max=6.07D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.86D+07 Max=6.68D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.97D+07 Max=3.86D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.73D+07 Max=2.68D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.04D+07 Max=2.01D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.42D+07 Max=1.22D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.15D+07 Max=1.26D+09 LinEq1: Iter= 50 NonCon= 15 RMS=6.92D+06 Max=5.02D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.63D+06 Max=3.97D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.12D+06 Max=3.14D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.89D+06 Max=3.61D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.21D+06 Max=1.18D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.27D+06 Max=7.60D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.25D+05 Max=4.77D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.75D+05 Max=2.20D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.14D+05 Max=1.48D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.36D+05 Max=8.79D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.19D+05 Max=7.15D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.63D+04 Max=2.95D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.69D+04 Max=2.19D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.97D+04 Max=2.08D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.66D+04 Max=1.38D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.62D+04 Max=2.06D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.87D+03 Max=6.64D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.13D+03 Max=4.28D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.15D+03 Max=3.13D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.12D+03 Max=2.52D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.20D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.39D+02 Max=5.64D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.66D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.47D+02 Max=2.20D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.59D+01 Max=5.12D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.52D+01 Max=1.82D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.14D+00 Max=7.99D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.51D+00 Max=2.19D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.70D+00 Max=1.04D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.39D-01 Max=3.81D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.71D-01 Max=1.58D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.52D-01 Max=8.27D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.65D-02 Max=3.28D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.68D-02 Max=1.52D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.81D-03 Max=9.32D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.27D-03 Max=2.69D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.29D-04 Max=5.91D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.68D-04 Max=3.17D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.32D-05 Max=5.57D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.57D-05 Max=1.60D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.01D-05 Max=5.92D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.03D-06 Max=2.94D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.33D-06 Max=7.63D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.85D-07 Max=4.32D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.88D-07 Max=1.26D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.85D-08 Max=4.69D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.74D-08 Max=3.01D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.59D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.25D-09 Max=4.18D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.38D-09 Max=2.14D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707295D+03 2 -0.894255D-01 0.410388D+03 3 -0.518907D-01 0.697312D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853831D+03 2 -0.130026D+00 0.452888D+03 3 -0.678761D-01 0.663358D-01 0.419279D+03 Isotropic polarizability for W= 0.058042 575.33 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979621D+03 2 -0.171824D+00 0.483340D+03 3 -0.966299D-01 0.629363D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.42 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152145D+04 2 -0.535538D+00 0.541480D+03 3 -0.343119D+00 0.517757D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.61 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268097D+05 2 0.112471D+02 0.860924D+03 3 0.633960D+01 0.795557D-01 0.818723D+03 Isotropic polarizability for W= 0.123144 -8376.68 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196184D+03 2 0.259965D+01 0.252290D+04 3 0.117477D+01 0.683077D+00 0.191395D+04 Isotropic polarizability for W= 0.140195 1413.55 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644910D+03 2 0.262891D+01 -0.138743D+04 3 0.395633D-02 -0.141180D+01 -0.512893D+03 Isotropic polarizability for W= 0.154452 -848.41 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707295D+03-0.894255D-01-0.518907D-01 2-0.894255D-01 0.410388D+03 0.697312D-01 3-0.518907D-01 0.697312D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853831D+03-0.130026D+00-0.678761D-01 2-0.130026D+00 0.452888D+03 0.663358D-01 3-0.678761D-01 0.663358D-01 0.419279D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979621D+03-0.171824D+00-0.966299D-01 2-0.171824D+00 0.483340D+03 0.629363D-01 3-0.966299D-01 0.629363D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152145D+04-0.535538D+00-0.343119D+00 2-0.535538D+00 0.541480D+03 0.517757D-01 3-0.343119D+00 0.517757D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268097D+05 0.112471D+02 0.633960D+01 2 0.112471D+02 0.860924D+03 0.795557D-01 3 0.633960D+01 0.795557D-01 0.818723D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196184D+03 0.259965D+01 0.117477D+01 2 0.259965D+01 0.252290D+04 0.683077D+00 3 0.117477D+01 0.683077D+00 0.191395D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644910D+03 0.262891D+01 0.395633D-02 2 0.262891D+01-0.138743D+04-0.141180D+01 3 0.395633D-02-0.141180D+01-0.512893D+03 Leave Link 1002 at Mon Nov 10 17:31:52 2008, MaxMem= 1009254400 cpu: 253078.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37982 -10.26558 -10.26556 -10.24989 -10.24089 Alpha occ. eigenvalues -- -10.24082 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24224 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98557 -0.84018 -0.80082 -0.66790 Alpha occ. eigenvalues -- -0.66353 -0.56441 -0.51697 -0.50583 -0.46914 Alpha occ. eigenvalues -- -0.44384 -0.43230 -0.40199 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00891 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09590 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12164 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13662 0.13682 0.15778 0.16215 0.16770 Alpha virt. eigenvalues -- 0.19887 0.21075 0.21249 0.21329 0.21554 Alpha virt. eigenvalues -- 0.21672 0.21774 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28517 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32974 0.34498 0.34794 0.35375 Alpha virt. eigenvalues -- 0.36589 0.37027 0.37685 0.38979 0.40923 Alpha virt. eigenvalues -- 0.42083 0.43032 0.44334 0.45500 0.47380 Alpha virt. eigenvalues -- 0.53073 0.54770 0.55193 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57156 0.57399 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62728 0.63450 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72705 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76639 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03054 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06555 1.08507 1.08748 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12253 1.12387 1.12991 1.13206 Alpha virt. eigenvalues -- 1.13331 1.14231 1.19709 1.20959 1.21202 Alpha virt. eigenvalues -- 1.38345 1.45148 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67163 1.82796 1.83370 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658803 -0.008756 -0.001492 -0.001597 0.002792 0.089883 2 Ag -0.008756 18.957049 0.086088 0.085712 0.075604 -0.005521 3 Ag -0.001492 0.086088 18.628680 0.016833 0.051500 0.057889 4 Ag -0.001597 0.085712 0.016833 18.629525 0.051901 0.012732 5 Ag 0.002792 0.075604 0.051500 0.051901 18.628242 0.061007 6 Ag 0.089883 -0.005521 0.057889 0.012732 0.061007 18.632529 7 Ag 0.090145 -0.005415 0.012759 0.057708 0.060763 0.047968 8 Ag 0.089847 -0.005438 0.012758 0.057965 0.013086 0.017426 9 Ag 0.089869 -0.005646 0.057852 0.012715 0.013069 0.056947 10 Ag 0.002827 0.075971 0.051308 0.051603 0.018042 0.013090 11 N 0.055472 0.000022 0.000365 0.000376 -0.000586 -0.004414 12 C -0.002357 0.000002 -0.000060 -0.000124 0.000049 -0.002535 13 C -0.002332 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012404 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002408 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012337 -0.000001 -0.000295 -0.000022 0.000048 -0.003259 18 C -0.003743 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002387 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002375 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000368 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090145 0.089847 0.089869 0.002827 0.055472 -0.002357 2 Ag -0.005415 -0.005438 -0.005646 0.075971 0.000022 0.000002 3 Ag 0.012759 0.012758 0.057852 0.051308 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051603 0.000376 -0.000124 5 Ag 0.060763 0.013086 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047968 0.017426 0.056947 0.013090 -0.004414 -0.002535 7 Ag 18.632006 0.056655 0.017356 0.013108 -0.004467 0.002289 8 Ag 0.056655 18.632298 0.048190 0.060837 -0.004321 0.002216 9 Ag 0.017356 0.048190 18.632800 0.060844 -0.004525 -0.002546 10 Ag 0.013108 0.060837 0.060844 18.627703 -0.000587 0.000047 11 N -0.004467 -0.004321 -0.004525 -0.000587 6.325417 0.462003 12 C 0.002289 0.002216 -0.002546 0.000047 0.462003 5.281206 13 C -0.002557 -0.002540 0.002286 0.000048 0.462065 -0.197070 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043337 0.452392 15 H -0.003247 -0.003283 0.001951 0.000047 -0.026619 0.328385 16 C -0.000636 -0.000622 0.000658 -0.000022 -0.043322 -0.028785 17 H 0.001951 0.001925 -0.003223 0.000052 -0.026607 0.006389 18 C 0.000011 0.000009 0.000010 0.000000 -0.035024 -0.076312 19 H -0.000293 -0.000291 0.000152 0.000001 0.003476 -0.018071 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000808 21 H -0.000014 -0.000013 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002332 -0.002412 0.012404 -0.002408 0.012337 -0.003743 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001941 0.000671 -0.003259 0.000009 7 Ag -0.002557 0.000664 -0.003247 -0.000636 0.001951 0.000011 8 Ag -0.002540 0.000681 -0.003283 -0.000622 0.001925 0.000009 9 Ag 0.002286 -0.000635 0.001951 0.000658 -0.003223 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462065 -0.043337 -0.026619 -0.043322 -0.026607 -0.035024 12 C -0.197070 0.452392 0.328385 -0.028785 0.006389 -0.076312 13 C 5.281135 -0.028762 0.006387 0.452447 0.328392 -0.076372 14 C -0.028762 5.089181 -0.050682 -0.057414 -0.000959 0.527772 15 H 0.006387 -0.050682 0.482294 -0.000959 -0.000069 0.004416 16 C 0.452447 -0.057414 -0.000959 5.089514 -0.050678 0.527773 17 H 0.328392 -0.000959 -0.000069 -0.050678 0.482347 0.004417 18 C -0.076372 0.527772 0.004416 0.527773 0.004417 5.005347 19 H 0.000803 0.312913 0.001973 0.004633 0.000004 -0.018149 20 H -0.018025 0.004628 0.000004 0.312926 0.001983 -0.018125 21 H 0.004177 -0.024600 -0.000068 -0.024627 -0.000068 0.324387 19 20 21 1 Ag 0.002387 0.002375 0.000368 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000013 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003476 0.003477 -0.000182 12 C -0.018071 0.000808 0.004175 13 C 0.000803 -0.018025 0.004177 14 C 0.312913 0.004628 -0.024600 15 H 0.001973 0.000004 -0.000068 16 C 0.004633 0.312926 -0.024627 17 H 0.000004 0.001983 -0.000068 18 C -0.018149 -0.018125 0.324387 19 H 0.473469 -0.000076 -0.001648 20 H -0.000076 0.472999 -0.001641 21 H -0.001648 -0.001641 0.476920 Mulliken atomic charges: 1 1 Ag -0.084413 2 Ag -0.249672 3 Ag 0.025911 4 Ag 0.024982 5 Ag 0.024429 6 Ag 0.022186 7 Ag 0.023094 8 Ag 0.022466 9 Ag 0.022179 10 Ag 0.025103 11 N -0.118682 12 C -0.212102 13 C -0.212178 14 C -0.178819 15 H 0.245395 16 C -0.179191 17 H 0.245337 18 C -0.166422 19 H 0.238576 20 H 0.238954 21 H 0.242864 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084413 2 Ag -0.249672 3 Ag 0.025911 4 Ag 0.024982 5 Ag 0.024429 6 Ag 0.022186 7 Ag 0.023094 8 Ag 0.022466 9 Ag 0.022179 10 Ag 0.025103 11 N -0.118682 12 C 0.033293 13 C 0.033160 14 C 0.059757 15 H 0.000000 16 C 0.059763 17 H 0.000000 18 C 0.076443 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6231 Y= -0.0020 Z= -0.0010 Tot= 9.6231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8932 YY= -226.3554 ZZ= -236.6851 XY= 0.0538 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0847 YY= -11.3775 ZZ= -21.7072 XY= 0.0538 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -282.0007 YYY= 0.0395 ZZZ= 0.0583 XYY= 64.5387 XXY= -0.0222 XXZ= -0.0054 XZZ= 135.7750 YZZ= 0.0298 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10466.2893 YYYY= -2406.1626 ZZZZ= -2207.0630 XXXY= 1.2112 XXXZ= 0.8244 YYYX= -0.1675 YYYZ= -0.0374 ZZZX= -0.3238 ZZZY= -0.2146 XXYY= -2540.3682 XXZZ= -3001.1238 YYZZ= -782.6825 XXYZ= 1.2823 YYXZ= -0.0291 ZZXY= -0.1400 N-N= 3.261279023739D+03 E-N=-1.023205252900D+04 KE= 7.865526107908D+02 Exact polarizability: 707.295 -0.089 410.388 -0.052 0.070 377.532 Approx polarizability:1513.009 -0.1301091.837 -0.054 0.1821004.303 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Nov 10 17:31:55 2008, MaxMem= 1009254400 cpu: 40.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 20 IXYZ=2 IStep= 1. Leave Link 106 at Mon Nov 10 17:31:55 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2699863180 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Nov 10 17:31:55 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Mon Nov 10 17:32:02 2008, MaxMem= 1009254400 cpu: 248.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 10 17:32:03 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 10 17:32:03 2008, MaxMem= 1009254400 cpu: 14.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564612113 DIIS: error= 2.32D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564612113 IErMin= 1 ErrMin= 2.32D-05 ErrMax= 2.32D-05 EMaxC= 1.00D-01 BMatC= 8.88D-08 BMatP= 8.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=1.69D-04 OVMax= 9.31D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 E= -1706.29564621531 Delta-E= -0.000000094182 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564621531 IErMin= 2 ErrMin= 2.04D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 8.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D+00 0.670D+00 Coeff: 0.330D+00 0.670D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=1.49D-04 DE=-9.42D-08 OVMax= 1.30D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 8.96D-01 E= -1706.29564623089 Delta-E= -0.000000015576 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564623089 IErMin= 3 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 3.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-01 0.431D+00 0.550D+00 Coeff: 0.190D-01 0.431D+00 0.550D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.53D-07 MaxDP=5.87D-05 DE=-1.56D-08 OVMax= 6.78D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.14D-07 CP: 1.00D+00 9.50D-01 5.37D-01 E= -1706.29564625544 Delta-E= -0.000000024555 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564625544 IErMin= 4 ErrMin= 3.46D-06 ErrMax= 3.46D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-02 0.255D+00 0.354D+00 0.388D+00 Coeff: 0.280D-02 0.255D+00 0.354D+00 0.388D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=9.11D-06 DE=-2.46D-08 OVMax= 1.62D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 9.50D-01 5.76D-01 4.55D-01 E= -1706.29564625405 Delta-E= 0.000000001392 Rises=F Damp=F DIIS: error= 7.01D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.29564625544 IErMin= 5 ErrMin= 7.01D-07 ErrMax= 7.01D-07 EMaxC= 1.00D-01 BMatC= 6.52D-11 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.912D-01 0.134D+00 0.210D+00 0.566D+00 Coeff: -0.112D-02 0.912D-01 0.134D+00 0.210D+00 0.566D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.52D-08 MaxDP=3.99D-06 DE= 1.39D-09 OVMax= 7.20D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.71D-08 CP: 1.00D+00 9.49D-01 5.74D-01 5.63D-01 3.97D-01 E= -1706.29564625425 Delta-E= -0.000000000202 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -1706.29564625544 IErMin= 6 ErrMin= 3.36D-07 ErrMax= 3.36D-07 EMaxC= 1.00D-01 BMatC= 3.22D-11 BMatP= 6.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-02 0.140D-01 0.261D-01 0.713D-01 0.427D+00 0.464D+00 Coeff: -0.158D-02 0.140D-01 0.261D-01 0.713D-01 0.427D+00 0.464D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.20D-08 MaxDP=2.30D-06 DE=-2.02D-10 OVMax= 4.05D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 9.49D-01 5.74D-01 5.12D-01 6.95D-01 CP: 4.13D-01 E= -1706.29564625314 Delta-E= 0.000000001112 Rises=F Damp=F DIIS: error= 7.44D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 4 EnMin= -1706.29564625544 IErMin= 7 ErrMin= 7.44D-08 ErrMax= 7.44D-08 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 3.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.861D-03 0.167D-02 0.576D-02 0.269D-01 0.211D+00 0.286D+00 Coeff-Com: 0.470D+00 Coeff: -0.861D-03 0.167D-02 0.576D-02 0.269D-01 0.211D+00 0.286D+00 Coeff: 0.470D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=5.82D-07 DE= 1.11D-09 OVMax= 1.00D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.04D-09 CP: 1.00D+00 9.49D-01 5.74D-01 5.26D-01 6.40D-01 CP: 5.24D-01 5.91D-01 E= -1706.29564625390 Delta-E= -0.000000000763 Rises=F Damp=F DIIS: error= 2.22D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 4 EnMin= -1706.29564625544 IErMin= 8 ErrMin= 2.22D-08 ErrMax= 2.22D-08 EMaxC= 1.00D-01 BMatC= 1.40D-13 BMatP= 1.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-03-0.122D-03 0.140D-02 0.103D-01 0.932D-01 0.134D+00 Coeff-Com: 0.280D+00 0.481D+00 Coeff: -0.377D-03-0.122D-03 0.140D-02 0.103D-01 0.932D-01 0.134D+00 Coeff: 0.280D+00 0.481D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.56D-09 MaxDP=1.66D-07 DE=-7.63D-10 OVMax= 2.64D-07 SCF Done: E(RB+HF-LYP) = -1706.29564625 A.U. after 8 cycles Convg = 0.3565D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865503288762D+02 PE=-1.023203257907D+04 EE= 4.477916617618D+03 Leave Link 502 at Mon Nov 10 17:32:26 2008, MaxMem= 1009254400 cpu: 1070.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031830D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882997D-01 Leave Link 801 at Mon Nov 10 17:32:27 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.92D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.29D+03 Max=9.64D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.94D+04 Max=5.15D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.18D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.62D+05 Max=3.04D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.86D+05 Max=1.03D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.79D+06 Max=4.74D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.11D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.32D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.61D+07 Max=3.65D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.76D+07 Max=1.07D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.24D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.00D+08 Max=3.86D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.34D+08 Max=8.33D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.38D+09 Max=1.29D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.47D+09 Max=4.54D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.91D+09 Max=7.59D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.10D+09 Max=3.76D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.59D+09 Max=6.41D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.86D+09 Max=9.10D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.09D+09 Max=2.44D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.05D+09 Max=1.42D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.03D+09 Max=1.24D+11 LinEq1: Iter= 29 NonCon= 19 RMS=1.81D+09 Max=2.47D+11 LinEq1: Iter= 30 NonCon= 19 RMS=1.81D+09 Max=1.72D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.20D+09 Max=1.71D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.31D+09 Max=7.67D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.08D+09 Max=6.21D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.12D+09 Max=8.61D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.22D+08 Max=7.24D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.30D+08 Max=9.34D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.77D+08 Max=5.70D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.93D+08 Max=1.76D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.18D+08 Max=2.15D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.39D+08 Max=2.67D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.93D+08 Max=2.07D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.54D+08 Max=1.24D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.74D+07 Max=6.17D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.88D+07 Max=6.69D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.96D+07 Max=3.86D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.72D+07 Max=2.70D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.01D+07 Max=1.98D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.45D+07 Max=1.28D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.14D+07 Max=1.24D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.30D+06 Max=5.26D+08 LinEq1: Iter= 51 NonCon= 15 RMS=7.08D+06 Max=4.23D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.87D+06 Max=3.10D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.92D+06 Max=3.94D+08 LinEq1: Iter= 54 NonCon= 13 RMS=2.22D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.31D+06 Max=7.84D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.80D+05 Max=4.96D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.96D+05 Max=2.17D+07 LinEq1: Iter= 58 NonCon= 12 RMS=3.21D+05 Max=1.43D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.42D+05 Max=8.95D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.25D+05 Max=7.72D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.72D+04 Max=3.01D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.74D+04 Max=2.24D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.02D+04 Max=2.13D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.70D+04 Max=1.43D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.65D+04 Max=2.09D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.00D+04 Max=6.66D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.19D+03 Max=4.23D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.16D+03 Max=3.14D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.15D+03 Max=2.54D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.21D+03 Max=1.13D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.38D+02 Max=5.66D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.65D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.19D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.57D+01 Max=5.11D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.52D+01 Max=1.82D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.06D+00 Max=7.96D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.38D+00 Max=1.69D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.42D+00 Max=1.04D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.39D-01 Max=3.81D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.68D-01 Max=1.56D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.50D-01 Max=8.25D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.45D-02 Max=2.60D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.55D-02 Max=1.15D+00 LinEq1: Iter= 84 NonCon= 9 RMS=8.81D-03 Max=8.24D-01 LinEq1: Iter= 85 NonCon= 6 RMS=2.96D-03 Max=2.93D-01 LinEq1: Iter= 86 NonCon= 6 RMS=7.94D-04 Max=5.97D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.67D-04 Max=3.14D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.30D-05 Max=5.55D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.56D-05 Max=1.59D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.02D-05 Max=5.89D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.04D-06 Max=2.95D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.34D-06 Max=7.67D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.86D-07 Max=4.33D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.90D-07 Max=1.28D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.93D-08 Max=4.71D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.76D-08 Max=3.02D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.59D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.27D-09 Max=4.18D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.39D-09 Max=2.13D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707328D+03 2 -0.670704D-01 0.410415D+03 3 -0.518311D-01 0.698018D-01 0.377533D+03 Isotropic polarizability for W= 0.000000 498.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853874D+03 2 -0.104398D+00 0.452915D+03 3 -0.678193D-01 0.664078D-01 0.419281D+03 Isotropic polarizability for W= 0.058042 575.36 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979682D+03 2 -0.142573D+00 0.483368D+03 3 -0.965606D-01 0.630081D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.45 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152171D+04 2 -0.485892D+00 0.541508D+03 3 -0.343092D+00 0.518369D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.70 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267915D+05 2 0.106783D+02 0.860951D+03 3 0.633263D+01 0.797832D-01 0.818720D+03 Isotropic polarizability for W= 0.123144 -8370.61 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196207D+03 2 0.259987D+01 0.252309D+04 3 0.117468D+01 0.683675D+00 0.191398D+04 Isotropic polarizability for W= 0.140195 1413.62 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644963D+03 2 0.263296D+01 -0.138725D+04 3 0.403529D-02 -0.141170D+01 -0.513059D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707328D+03-0.670704D-01-0.518311D-01 2-0.670704D-01 0.410415D+03 0.698018D-01 3-0.518311D-01 0.698018D-01 0.377533D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853874D+03-0.104398D+00-0.678193D-01 2-0.104398D+00 0.452915D+03 0.664078D-01 3-0.678193D-01 0.664078D-01 0.419281D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979682D+03-0.142573D+00-0.965606D-01 2-0.142573D+00 0.483368D+03 0.630081D-01 3-0.965606D-01 0.630081D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152171D+04-0.485892D+00-0.343092D+00 2-0.485892D+00 0.541508D+03 0.518369D-01 3-0.343092D+00 0.518369D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267915D+05 0.106783D+02 0.633263D+01 2 0.106783D+02 0.860951D+03 0.797832D-01 3 0.633263D+01 0.797832D-01 0.818720D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196207D+03 0.259987D+01 0.117468D+01 2 0.259987D+01 0.252309D+04 0.683675D+00 3 0.117468D+01 0.683675D+00 0.191398D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644963D+03 0.263296D+01 0.403529D-02 2 0.263296D+01-0.138725D+04-0.141170D+01 3 0.403529D-02-0.141170D+01-0.513059D+03 Leave Link 1002 at Mon Nov 10 18:49:28 2008, MaxMem= 1009254400 cpu: 227288.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24991 -10.24098 Alpha occ. eigenvalues -- -10.24090 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57531 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21256 -0.98558 -0.84017 -0.80081 -0.66783 Alpha occ. eigenvalues -- -0.66353 -0.56437 -0.51697 -0.50568 -0.46908 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40196 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36192 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33243 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29909 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10045 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12162 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13639 0.13681 0.15778 0.16214 0.16763 Alpha virt. eigenvalues -- 0.19883 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21755 0.23984 0.24624 0.25630 Alpha virt. eigenvalues -- 0.25763 0.26111 0.27195 0.27484 0.28507 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35384 Alpha virt. eigenvalues -- 0.36584 0.37030 0.37684 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42079 0.43030 0.44333 0.45500 0.47383 Alpha virt. eigenvalues -- 0.53073 0.54773 0.55204 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57401 0.57994 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62718 0.63453 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67470 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71431 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92014 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94879 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03031 1.04123 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06536 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12211 1.12372 1.12990 1.13194 Alpha virt. eigenvalues -- 1.13331 1.14203 1.19710 1.20959 1.21183 Alpha virt. eigenvalues -- 1.38331 1.45156 1.51883 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67168 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658796 -0.008758 -0.001490 -0.001592 0.002796 0.089881 2 Ag -0.008758 18.957048 0.086091 0.085708 0.075602 -0.005516 3 Ag -0.001490 0.086091 18.628684 0.016833 0.051501 0.057886 4 Ag -0.001592 0.085708 0.016833 18.629523 0.051900 0.012732 5 Ag 0.002796 0.075602 0.051501 0.051900 18.628241 0.061006 6 Ag 0.089881 -0.005516 0.057886 0.012732 0.061006 18.632518 7 Ag 0.090146 -0.005417 0.012758 0.057708 0.060763 0.047973 8 Ag 0.089849 -0.005441 0.012757 0.057965 0.013086 0.017429 9 Ag 0.089868 -0.005641 0.057849 0.012715 0.013068 0.056942 10 Ag 0.002830 0.075969 0.051309 0.051602 0.018042 0.013090 11 N 0.055466 0.000022 0.000365 0.000376 -0.000586 -0.004410 12 C -0.002347 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002348 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012402 -0.000001 -0.000022 -0.000298 0.000051 0.001940 16 C -0.002403 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012330 -0.000001 -0.000295 -0.000022 0.000048 -0.003256 18 C -0.003749 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002385 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002386 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090146 0.089849 0.089868 0.002830 0.055466 -0.002347 2 Ag -0.005417 -0.005441 -0.005641 0.075969 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057849 0.051309 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060763 0.013086 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047973 0.017429 0.056942 0.013090 -0.004410 -0.002533 7 Ag 18.632009 0.056659 0.017359 0.013107 -0.004472 0.002286 8 Ag 0.056659 18.632301 0.048195 0.060837 -0.004325 0.002213 9 Ag 0.017359 0.048195 18.632789 0.060843 -0.004520 -0.002544 10 Ag 0.013107 0.060837 0.060843 18.627702 -0.000587 0.000047 11 N -0.004472 -0.004325 -0.004520 -0.000587 6.325491 0.462015 12 C 0.002286 0.002213 -0.002544 0.000047 0.462015 5.281210 13 C -0.002556 -0.002539 0.002285 0.000048 0.462019 -0.197125 14 C 0.000664 0.000681 -0.000636 -0.000021 -0.043329 0.452400 15 H -0.003244 -0.003280 0.001950 0.000047 -0.026622 0.328407 16 C -0.000634 -0.000621 0.000656 -0.000022 -0.043333 -0.028791 17 H 0.001950 0.001924 -0.003220 0.000052 -0.026620 0.006384 18 C 0.000011 0.000009 0.000011 0.000000 -0.035035 -0.076342 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018046 20 H 0.000152 0.000149 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004174 13 14 15 16 17 18 1 Ag -0.002348 -0.002412 0.012402 -0.002403 0.012330 -0.003749 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000022 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000630 0.001940 0.000670 -0.003256 0.000010 7 Ag -0.002556 0.000664 -0.003244 -0.000634 0.001950 0.000011 8 Ag -0.002539 0.000681 -0.003280 -0.000621 0.001924 0.000009 9 Ag 0.002285 -0.000636 0.001950 0.000656 -0.003220 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462019 -0.043329 -0.026622 -0.043333 -0.026620 -0.035035 12 C -0.197125 0.452400 0.328407 -0.028791 0.006384 -0.076342 13 C 5.281439 -0.028797 0.006382 0.452409 0.328409 -0.076320 14 C -0.028797 5.089234 -0.050690 -0.057296 -0.000958 0.527730 15 H 0.006382 -0.050690 0.482280 -0.000958 -0.000069 0.004413 16 C 0.452409 -0.057296 -0.000958 5.088785 -0.050679 0.527732 17 H 0.328409 -0.000958 -0.000069 -0.050679 0.482333 0.004416 18 C -0.076320 0.527730 0.004413 0.527732 0.004416 5.005460 19 H 0.000810 0.312870 0.001971 0.004615 0.000004 -0.018144 20 H -0.018088 0.004619 0.000004 0.312836 0.001962 -0.018156 21 H 0.004176 -0.024635 -0.000068 -0.024598 -0.000068 0.324394 19 20 21 1 Ag 0.002385 0.002386 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000149 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018046 0.000807 0.004174 13 C 0.000810 -0.018088 0.004176 14 C 0.312870 0.004619 -0.024635 15 H 0.001971 0.000004 -0.000068 16 C 0.004615 0.312836 -0.024598 17 H 0.000004 0.001962 -0.000068 18 C -0.018144 -0.018156 0.324394 19 H 0.473485 -0.000076 -0.001646 20 H -0.000076 0.473978 -0.001653 21 H -0.001646 -0.001653 0.476884 Mulliken atomic charges: 1 1 Ag -0.084403 2 Ag -0.249670 3 Ag 0.025908 4 Ag 0.024985 5 Ag 0.024430 6 Ag 0.022192 7 Ag 0.023086 8 Ag 0.022458 9 Ag 0.022185 10 Ag 0.025105 11 N -0.118688 12 C -0.212083 13 C -0.212301 14 C -0.178837 15 H 0.245405 16 C -0.178408 17 H 0.245377 18 C -0.166435 19 H 0.238585 20 H 0.238194 21 H 0.242913 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084403 2 Ag -0.249670 3 Ag 0.025908 4 Ag 0.024985 5 Ag 0.024430 6 Ag 0.022192 7 Ag 0.023086 8 Ag 0.022458 9 Ag 0.022185 10 Ag 0.025105 11 N -0.118688 12 C 0.033323 13 C 0.033076 14 C 0.059748 15 H 0.000000 16 C 0.059786 17 H 0.000000 18 C 0.076479 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9461 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6221 Y= -0.0015 Z= -0.0010 Tot= 9.6221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9061 YY= -226.3544 ZZ= -236.6866 XY= 0.0494 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0763 YY= -11.3720 ZZ= -21.7043 XY= 0.0494 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.8349 YYY= 0.0416 ZZZ= 0.0583 XYY= 64.5329 XXY= 0.0231 XXZ= -0.0049 XZZ= 135.7894 YZZ= 0.0351 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10468.1075 YYYY= -2406.1859 ZZZZ= -2207.0625 XXXY= 0.7279 XXXZ= 0.8205 YYYX= -0.1852 YYYZ= -0.0374 ZZZX= -0.3241 ZZZY= -0.2148 XXYY= -2540.3353 XXZZ= -3001.2345 YYZZ= -782.6968 XXYZ= 1.2818 YYXZ= -0.0292 ZZXY= -0.1832 N-N= 3.261269986318D+03 E-N=-1.023203257642D+04 KE= 7.865503288762D+02 Exact polarizability: 707.328 -0.067 410.415 -0.052 0.070 377.533 Approx polarizability:1513.041 -0.1151091.875 -0.054 0.1821004.305 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Nov 10 18:49:30 2008, MaxMem= 1009254400 cpu: 34.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 20 IXYZ=2 IStep= 2. Leave Link 106 at Mon Nov 10 18:49:30 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745138799 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Nov 10 18:49:30 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Mon Nov 10 18:49:38 2008, MaxMem= 1009254400 cpu: 352.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 10 18:49:39 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 10 18:49:40 2008, MaxMem= 1009254400 cpu: 14.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564665720 DIIS: error= 1.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564665720 IErMin= 1 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.08D-04 OVMax= 8.93D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 1.00D+00 E= -1706.29564671469 Delta-E= -0.000000057490 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564671469 IErMin= 2 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-01 0.107D+01 Coeff: -0.711D-01 0.107D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=1.80D-05 DE=-5.75D-08 OVMax= 1.35D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 1.00D+00 1.05D+00 E= -1706.29564671545 Delta-E= -0.000000000756 Rises=F Damp=F DIIS: error= 7.39D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564671545 IErMin= 3 ErrMin= 7.39D-07 ErrMax= 7.39D-07 EMaxC= 1.00D-01 BMatC= 5.60D-11 BMatP= 2.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-01 0.352D+00 0.676D+00 Coeff: -0.285D-01 0.352D+00 0.676D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=3.12D-06 DE=-7.56D-10 OVMax= 1.22D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.06D+00 8.13D-01 E= -1706.29564671510 Delta-E= 0.000000000352 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.29564671545 IErMin= 3 ErrMin= 7.39D-07 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 9.77D-11 BMatP= 5.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-01 0.108D+00 0.543D+00 0.360D+00 Coeff: -0.112D-01 0.108D+00 0.543D+00 0.360D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.39D-08 MaxDP=2.06D-06 DE= 3.52D-10 OVMax= 7.31D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 2.88D-08 CP: 1.00D+00 1.06D+00 8.89D-01 4.34D-01 E= -1706.29564671560 Delta-E= -0.000000000505 Rises=F Damp=F DIIS: error= 5.29D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564671560 IErMin= 5 ErrMin= 5.29D-08 ErrMax= 5.29D-08 EMaxC= 1.00D-01 BMatC= 9.55D-13 BMatP= 5.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02-0.126D-03 0.133D+00 0.126D+00 0.743D+00 Coeff: -0.102D-02-0.126D-03 0.133D+00 0.126D+00 0.743D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=3.85D-07 DE=-5.05D-10 OVMax= 1.05D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.57D-09 CP: 1.00D+00 1.06D+00 9.06D-01 4.35D-01 8.12D-01 E= -1706.29564671525 Delta-E= 0.000000000352 Rises=F Damp=F DIIS: error= 3.79D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564671560 IErMin= 6 ErrMin= 3.79D-08 ErrMax= 3.79D-08 EMaxC= 1.00D-01 BMatC= 3.32D-13 BMatP= 9.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.590D-03-0.115D-01 0.151D-01 0.414D-01 0.407D+00 0.548D+00 Coeff: 0.590D-03-0.115D-01 0.151D-01 0.414D-01 0.407D+00 0.548D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.23D-09 MaxDP=1.63D-07 DE= 3.52D-10 OVMax= 3.62D-07 SCF Done: E(RB+HF-LYP) = -1706.29564672 A.U. after 6 cycles Convg = 0.5233D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514712664D+02 PE=-1.023204257228D+04 EE= 4.477920940423D+03 Leave Link 502 at Mon Nov 10 18:49:58 2008, MaxMem= 1009254400 cpu: 852.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031882D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882863D-01 Leave Link 801 at Mon Nov 10 18:49:59 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.91D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.28D+03 Max=9.62D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.18D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.67D+05 Max=3.19D+07 LinEq1: Iter= 10 NonCon= 21 RMS=9.04D+05 Max=1.04D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.82D+06 Max=4.85D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.04D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.41D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.83D+07 Max=1.08D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.25D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.53D+08 Max=3.63D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.13D+08 Max=8.37D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.25D+09 Max=1.05D+11 LinEq1: Iter= 20 NonCon= 21 RMS=3.86D+09 Max=4.27D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.80D+09 Max=7.37D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.11D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.60D+09 Max=6.43D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.12D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.11D+09 Max=2.56D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.04D+09 Max=1.25D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.09D+09 Max=2.87D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.10D+09 Max=2.06D+11 LinEq1: Iter= 31 NonCon= 18 RMS=2.36D+09 Max=1.80D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.47D+09 Max=9.14D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.63D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.90D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.15D+08 Max=7.45D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.37D+08 Max=9.45D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.79D+08 Max=5.78D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.93D+08 Max=1.85D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.26D+08 Max=2.22D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.55D+08 Max=2.90D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.95D+08 Max=1.99D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.56D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.74D+07 Max=6.07D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.82D+07 Max=6.63D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.95D+07 Max=3.85D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.73D+07 Max=2.69D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.03D+07 Max=2.00D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.43D+07 Max=1.24D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.15D+07 Max=1.25D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.08D+06 Max=5.10D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.86D+06 Max=4.11D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.01D+06 Max=3.12D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.87D+06 Max=3.83D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.22D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.72D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.52D+05 Max=4.80D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.86D+05 Max=2.18D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.17D+05 Max=1.43D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.39D+05 Max=8.86D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.23D+05 Max=7.49D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.69D+04 Max=2.96D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.75D+04 Max=2.22D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.08D+04 Max=2.20D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.74D+04 Max=1.51D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.67D+04 Max=2.12D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.01D+04 Max=6.56D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.19D+03 Max=4.09D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.15D+03 Max=3.14D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.13D+03 Max=2.53D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.21D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.39D+02 Max=5.65D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.66D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.20D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.58D+01 Max=5.35D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.51D+01 Max=1.91D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.22D+00 Max=8.18D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.44D+00 Max=2.06D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.58D+00 Max=1.30D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.59D-01 Max=3.65D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.80D-01 Max=1.80D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.54D-01 Max=8.56D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.56D-02 Max=2.84D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.62D-02 Max=1.35D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.33D-03 Max=8.96D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.14D-03 Max=2.85D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.17D-04 Max=5.97D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.68D-04 Max=3.17D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.39D-05 Max=5.63D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.58D-05 Max=1.58D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.02D-05 Max=6.16D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.04D-06 Max=2.95D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.35D-06 Max=7.68D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.78D-07 Max=4.26D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.90D-07 Max=1.25D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.97D-08 Max=4.68D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.81D-08 Max=3.02D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.60D-08 Max=9.99D-07 LinEq1: Iter= 98 NonCon= 3 RMS=6.26D-09 Max=4.70D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.42D-09 Max=2.15D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.05D-09 Max=5.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707311D+03 2 -0.782769D-01 0.410401D+03 3 -0.527638D-01 0.691574D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.117244D+00 0.452902D+03 3 -0.700790D-01 0.658109D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.157225D+00 0.483354D+03 3 -0.986998D-01 0.624290D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510774D+00 0.541494D+03 3 -0.346976D+00 0.512647D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268006D+05 2 0.109634D+02 0.860937D+03 3 0.637122D+01 0.786611D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.64 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.259974D+01 0.252300D+04 3 0.118166D+01 0.649962D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644936D+03 2 0.263098D+01 -0.138734D+04 3 -0.630920D-01 -0.135746D+01 -0.512976D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707311D+03-0.782769D-01-0.527638D-01 2-0.782769D-01 0.410401D+03 0.691574D-01 3-0.527638D-01 0.691574D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.117244D+00-0.700790D-01 2-0.117244D+00 0.452902D+03 0.658109D-01 3-0.700790D-01 0.658109D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.157225D+00-0.986998D-01 2-0.157225D+00 0.483354D+03 0.624290D-01 3-0.986998D-01 0.624290D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510774D+00-0.346976D+00 2-0.510774D+00 0.541494D+03 0.512647D-01 3-0.346976D+00 0.512647D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268006D+05 0.109634D+02 0.637122D+01 2 0.109634D+02 0.860937D+03 0.786611D-01 3 0.637122D+01 0.786611D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.259974D+01 0.118166D+01 2 0.259974D+01 0.252300D+04 0.649962D+00 3 0.118166D+01 0.649962D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644936D+03 0.263098D+01-0.630920D-01 2 0.263098D+01-0.138734D+04-0.135746D+01 3-0.630920D-01-0.135746D+01-0.512976D+03 Leave Link 1002 at Mon Nov 10 20:22:21 2008, MaxMem= 1009254400 cpu: 277558.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002794 0.089881 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075603 -0.005518 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051501 0.057888 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051900 0.012732 5 Ag 0.002794 0.075603 0.051501 0.051900 18.628241 0.061007 6 Ag 0.089881 -0.005518 0.057888 0.012732 0.061007 18.632525 7 Ag 0.090146 -0.005416 0.012758 0.057708 0.060763 0.047970 8 Ag 0.089847 -0.005439 0.012757 0.057965 0.013086 0.017426 9 Ag 0.089870 -0.005644 0.057851 0.012715 0.013068 0.056945 10 Ag 0.002829 0.075970 0.051308 0.051603 0.018042 0.013090 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004412 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001940 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003258 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090146 0.089847 0.089870 0.002829 0.055469 -0.002352 2 Ag -0.005416 -0.005439 -0.005644 0.075970 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057851 0.051308 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051603 0.000376 -0.000124 5 Ag 0.060763 0.013086 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047970 0.017426 0.056945 0.013090 -0.004412 -0.002534 7 Ag 18.632007 0.056657 0.017359 0.013108 -0.004469 0.002288 8 Ag 0.056657 18.632299 0.048193 0.060837 -0.004323 0.002214 9 Ag 0.017359 0.048193 18.632793 0.060843 -0.004523 -0.002545 10 Ag 0.013108 0.060837 0.060843 18.627703 -0.000587 0.000047 11 N -0.004469 -0.004323 -0.004523 -0.000587 6.325454 0.462009 12 C 0.002288 0.002214 -0.002545 0.000047 0.462009 5.281208 13 C -0.002557 -0.002539 0.002285 0.000048 0.462042 -0.197097 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000656 -0.000022 -0.043328 -0.028788 17 H 0.001950 0.001925 -0.003221 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001940 0.000671 -0.003258 0.000009 7 Ag -0.002557 0.000664 -0.003246 -0.000635 0.001950 0.000011 8 Ag -0.002539 0.000681 -0.003282 -0.000621 0.001925 0.000009 9 Ag 0.002285 -0.000635 0.001951 0.000656 -0.003221 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197097 0.452396 0.328396 -0.028788 0.006386 -0.076327 13 C 5.281286 -0.028779 0.006385 0.452429 0.328401 -0.076346 14 C -0.028779 5.089207 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089149 -0.050679 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050679 0.482340 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005403 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324390 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324390 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473488 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022189 7 Ag 0.023089 8 Ag 0.022463 9 Ag 0.022182 10 Ag 0.025104 11 N -0.118685 12 C -0.212092 13 C -0.212239 14 C -0.178828 15 H 0.245400 16 C -0.178799 17 H 0.245357 18 C -0.166428 19 H 0.238580 20 H 0.238574 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022189 7 Ag 0.023089 8 Ag 0.022463 9 Ag 0.022182 10 Ag 0.025104 11 N -0.118685 12 C 0.033308 13 C 0.033118 14 C 0.059753 15 H 0.000000 16 C 0.059774 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0002 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8996 YY= -226.3549 ZZ= -236.6859 XY= 0.0516 XZ= 0.0307 YZ= 0.0210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3747 ZZ= -21.7057 XY= 0.0516 XZ= 0.0307 YZ= 0.0210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9180 YYY= 0.0405 ZZZ= 0.0562 XYY= 64.5357 XXY= 0.0003 XXZ= 0.0503 XZZ= 135.7823 YZZ= 0.0325 YYZ= 0.0142 XYZ= -0.1680 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1954 YYYY= -2406.1742 ZZZZ= -2207.0627 XXXY= 0.9712 XXXZ= 0.3772 YYYX= -0.1761 YYYZ= -0.0463 ZZZX= -0.3105 ZZZY= -0.2112 XXYY= -2540.3510 XXZZ= -3001.1798 YYZZ= -782.6897 XXYZ= 1.1319 YYXZ= -0.0681 ZZXY= -0.1618 N-N= 3.261274513880D+03 E-N=-1.023204257442D+04 KE= 7.865514712664D+02 Exact polarizability: 707.311 -0.078 410.401 -0.053 0.069 377.532 Approx polarizability:1513.025 -0.1231091.856 -0.053 0.1831004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Nov 10 20:22:23 2008, MaxMem= 1009254400 cpu: 48.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 20 IXYZ=3 IStep= 1. Leave Link 106 at Mon Nov 10 20:22:23 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2744886504 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Nov 10 20:22:24 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Mon Nov 10 20:22:31 2008, MaxMem= 1009254400 cpu: 298.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 10 20:22:32 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 10 20:22:32 2008, MaxMem= 1009254400 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564665801 DIIS: error= 1.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564665801 IErMin= 1 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.08D-04 OVMax= 8.93D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 1.00D+00 E= -1706.29564671551 Delta-E= -0.000000057496 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564671551 IErMin= 2 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-01 0.107D+01 Coeff: -0.711D-01 0.107D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=1.80D-05 DE=-5.75D-08 OVMax= 1.35D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.41D-07 CP: 1.00D+00 1.05D+00 E= -1706.29564671628 Delta-E= -0.000000000776 Rises=F Damp=F DIIS: error= 7.13D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564671628 IErMin= 3 ErrMin= 7.13D-07 ErrMax= 7.13D-07 EMaxC= 1.00D-01 BMatC= 5.34D-11 BMatP= 2.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-01 0.345D+00 0.683D+00 Coeff: -0.280D-01 0.345D+00 0.683D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=3.01D-06 DE=-7.76D-10 OVMax= 1.19D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.06D+00 8.19D-01 E= -1706.29564671605 Delta-E= 0.000000000236 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.29564671628 IErMin= 3 ErrMin= 7.13D-07 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 9.37D-11 BMatP= 5.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-01 0.109D+00 0.544D+00 0.359D+00 Coeff: -0.112D-01 0.109D+00 0.544D+00 0.359D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.28D-08 MaxDP=2.01D-06 DE= 2.36D-10 OVMax= 7.23D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 2.88D-08 CP: 1.00D+00 1.06D+00 8.92D-01 4.31D-01 E= -1706.29564671638 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 5.19D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564671638 IErMin= 5 ErrMin= 5.19D-08 ErrMax= 5.19D-08 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 5.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.196D-02 0.143D+00 0.134D+00 0.722D+00 Coeff: -0.123D-02 0.196D-02 0.143D+00 0.134D+00 0.722D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=3.74D-07 DE=-3.29D-10 OVMax= 9.79D-07 Cycle 6 Pass 1 IDiag 1: RMSU= 9.49D-09 CP: 1.00D+00 1.06D+00 9.09D-01 4.36D-01 8.09D-01 E= -1706.29564671621 Delta-E= 0.000000000163 Rises=F Damp=F DIIS: error= 4.51D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564671638 IErMin= 6 ErrMin= 4.51D-08 ErrMax= 4.51D-08 EMaxC= 1.00D-01 BMatC= 3.88D-13 BMatP= 1.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.581D-03-0.116D-01 0.172D-01 0.444D-01 0.410D+00 0.539D+00 Coeff: 0.581D-03-0.116D-01 0.172D-01 0.444D-01 0.410D+00 0.539D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.76D-09 MaxDP=1.82D-07 DE= 1.63D-10 OVMax= 2.76D-07 SCF Done: E(RB+HF-LYP) = -1706.29564672 A.U. after 6 cycles Convg = 0.4757D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514651692D+02 PE=-1.023204251638D+04 EE= 4.477920915842D+03 Leave Link 502 at Mon Nov 10 20:22:50 2008, MaxMem= 1009254400 cpu: 824.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031881D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882866D-01 Leave Link 801 at Mon Nov 10 20:22:51 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.90D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.26D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.26D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.58D+05 Max=2.92D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.75D+05 Max=1.02D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.78D+06 Max=4.66D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.43D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.83D+07 Max=1.08D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.26D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.94D+08 Max=4.03D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.11D+08 Max=8.36D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.27D+09 Max=1.35D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.11D+09 Max=5.18D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.87D+09 Max=7.50D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.11D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.60D+09 Max=6.43D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.12D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.10D+09 Max=2.56D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.03D+09 Max=1.24D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.08D+09 Max=2.87D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.10D+09 Max=2.06D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.36D+09 Max=1.64D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.48D+09 Max=9.24D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.64D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.89D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.35D+08 Max=7.37D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.43D+08 Max=9.48D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.81D+08 Max=5.79D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.94D+08 Max=1.85D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.13D+08 Max=2.13D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.25D+08 Max=2.39D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.95D+08 Max=2.09D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.52D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.74D+07 Max=6.15D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.91D+07 Max=6.73D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.98D+07 Max=3.87D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.72D+07 Max=2.69D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.02D+07 Max=1.98D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.44D+07 Max=1.25D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.15D+07 Max=1.25D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.14D+06 Max=5.18D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.86D+06 Max=4.12D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.99D+06 Max=3.14D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.86D+06 Max=3.83D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.22D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.73D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.53D+05 Max=4.91D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.86D+05 Max=2.16D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.18D+05 Max=1.50D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.39D+05 Max=8.90D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.22D+05 Max=7.41D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.66D+04 Max=3.00D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.68D+04 Max=2.22D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.92D+04 Max=2.03D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.63D+04 Max=1.38D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.60D+04 Max=2.03D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.79D+03 Max=6.73D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.12D+03 Max=4.43D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.15D+03 Max=3.13D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.14D+03 Max=2.53D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.21D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.38D+02 Max=5.66D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.66D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.47D+02 Max=2.20D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.61D+01 Max=4.86D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.55D+01 Max=1.72D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.18D+00 Max=7.67D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.43D+00 Max=1.90D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.59D+00 Max=1.05D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.52D-01 Max=4.07D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.82D-01 Max=1.82D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.55D-01 Max=8.47D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.54D-02 Max=2.80D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.62D-02 Max=1.35D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.36D-03 Max=8.99D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.14D-03 Max=2.85D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.14D-04 Max=5.92D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.66D-04 Max=3.14D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.27D-05 Max=5.53D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.55D-05 Max=1.61D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.01D-05 Max=5.62D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.04D-06 Max=2.94D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.32D-06 Max=7.63D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.87D-07 Max=4.37D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.89D-07 Max=1.29D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.79D-08 Max=4.70D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.69D-08 Max=3.02D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.57D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.27D-09 Max=3.56D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.32D-09 Max=2.09D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.08D-09 Max=5.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707312D+03 2 -0.782226D-01 0.410401D+03 3 -0.509603D-01 0.703757D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853852D+03 2 -0.117184D+00 0.452902D+03 3 -0.656197D-01 0.669327D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.157188D+00 0.483354D+03 3 -0.944962D-01 0.635155D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510695D+00 0.541494D+03 3 -0.339237D+00 0.523479D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268006D+05 2 0.109629D+02 0.860937D+03 3 0.630169D+01 0.806775D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.63 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.259996D+01 0.252300D+04 3 0.116787D+01 0.716775D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644937D+03 2 0.263118D+01 -0.138734D+04 3 0.710426D-01 -0.146605D+01 -0.512977D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707312D+03-0.782226D-01-0.509603D-01 2-0.782226D-01 0.410401D+03 0.703757D-01 3-0.509603D-01 0.703757D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853852D+03-0.117184D+00-0.656197D-01 2-0.117184D+00 0.452902D+03 0.669327D-01 3-0.656197D-01 0.669327D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.157188D+00-0.944962D-01 2-0.157188D+00 0.483354D+03 0.635155D-01 3-0.944962D-01 0.635155D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510695D+00-0.339237D+00 2-0.510695D+00 0.541494D+03 0.523479D-01 3-0.339237D+00 0.523479D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268006D+05 0.109629D+02 0.630169D+01 2 0.109629D+02 0.860937D+03 0.806775D-01 3 0.630169D+01 0.806775D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.259996D+01 0.116787D+01 2 0.259996D+01 0.252300D+04 0.716775D+00 3 0.116787D+01 0.716775D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644937D+03 0.263118D+01 0.710426D-01 2 0.263118D+01-0.138734D+04-0.146605D+01 3 0.710426D-01-0.146605D+01-0.512977D+03 Leave Link 1002 at Mon Nov 10 21:47:05 2008, MaxMem= 1009254400 cpu: 245840.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002794 0.089884 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075603 -0.005519 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051500 0.057888 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051901 0.012732 5 Ag 0.002794 0.075603 0.051500 0.051901 18.628241 0.061007 6 Ag 0.089884 -0.005519 0.057888 0.012732 0.061007 18.632522 7 Ag 0.090145 -0.005416 0.012758 0.057708 0.060763 0.047971 8 Ag 0.089849 -0.005439 0.012758 0.057965 0.013086 0.017428 9 Ag 0.089867 -0.005643 0.057851 0.012715 0.013068 0.056945 10 Ag 0.002829 0.075970 0.051309 0.051602 0.018042 0.013090 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004412 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090145 0.089849 0.089867 0.002829 0.055469 -0.002352 2 Ag -0.005416 -0.005439 -0.005643 0.075970 0.000022 0.000002 3 Ag 0.012758 0.012758 0.057851 0.051309 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060763 0.013086 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047971 0.017428 0.056945 0.013090 -0.004412 -0.002533 7 Ag 18.632007 0.056657 0.017357 0.013107 -0.004469 0.002287 8 Ag 0.056657 18.632299 0.048192 0.060837 -0.004323 0.002215 9 Ag 0.017357 0.048192 18.632796 0.060843 -0.004522 -0.002545 10 Ag 0.013107 0.060837 0.060843 18.627703 -0.000587 0.000047 11 N -0.004469 -0.004323 -0.004522 -0.000587 6.325454 0.462009 12 C 0.002287 0.002215 -0.002545 0.000047 0.462009 5.281208 13 C -0.002556 -0.002540 0.002286 0.000048 0.462042 -0.197098 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000658 -0.000022 -0.043328 -0.028788 17 H 0.001951 0.001924 -0.003222 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000630 0.001941 0.000670 -0.003257 0.000010 7 Ag -0.002556 0.000664 -0.003246 -0.000635 0.001951 0.000011 8 Ag -0.002540 0.000681 -0.003282 -0.000621 0.001924 0.000009 9 Ag 0.002286 -0.000635 0.001951 0.000658 -0.003222 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197098 0.452396 0.328396 -0.028788 0.006386 -0.076327 13 C 5.281287 -0.028779 0.006385 0.452429 0.328401 -0.076346 14 C -0.028779 5.089208 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089146 -0.050679 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050679 0.482340 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005404 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473491 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022189 7 Ag 0.023092 8 Ag 0.022460 9 Ag 0.022182 10 Ag 0.025104 11 N -0.118685 12 C -0.212092 13 C -0.212239 14 C -0.178828 15 H 0.245400 16 C -0.178797 17 H 0.245357 18 C -0.166428 19 H 0.238580 20 H 0.238572 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022189 7 Ag 0.023092 8 Ag 0.022460 9 Ag 0.022182 10 Ag 0.025104 11 N -0.118685 12 C 0.033308 13 C 0.033118 14 C 0.059753 15 H 0.000000 16 C 0.059775 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0018 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8997 YY= -226.3549 ZZ= -236.6858 XY= 0.0516 XZ= 0.0443 YZ= 0.0256 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3748 ZZ= -21.7057 XY= 0.0516 XZ= 0.0443 YZ= 0.0256 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9177 YYY= 0.0406 ZZZ= 0.0604 XYY= 64.5359 XXY= 0.0006 XXZ= -0.0605 XZZ= 135.7821 YZZ= 0.0324 YYZ= 0.0049 XYZ= -0.2054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.2000 YYYY= -2406.1744 ZZZZ= -2207.0628 XXXY= 0.9681 XXXZ= 1.2678 YYYX= -0.1767 YYYZ= -0.0284 ZZZX= -0.3374 ZZZY= -0.2182 XXYY= -2540.3525 XXZZ= -3001.1783 YYZZ= -782.6896 XXYZ= 1.4321 YYXZ= 0.0098 ZZXY= -0.1614 N-N= 3.261274488650D+03 E-N=-1.023204251886D+04 KE= 7.865514651692D+02 Exact polarizability: 707.312 -0.078 410.401 -0.051 0.070 377.532 Approx polarizability:1513.025 -0.1231091.856 -0.055 0.1801004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Nov 10 21:47:07 2008, MaxMem= 1009254400 cpu: 36.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 20 IXYZ=3 IStep= 2. Leave Link 106 at Mon Nov 10 21:47:08 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2803182692 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Nov 10 21:47:08 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Mon Nov 10 21:47:16 2008, MaxMem= 1009254400 cpu: 358.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 10 21:47:16 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 10 21:47:17 2008, MaxMem= 1009254400 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564595727 DIIS: error= 2.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564595727 IErMin= 1 ErrMin= 2.54D-05 ErrMax= 2.54D-05 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.36D-06 MaxDP=2.07D-04 OVMax= 1.42D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.36D-06 CP: 1.00D+00 E= -1706.29564606903 Delta-E= -0.000000111763 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564606903 IErMin= 2 ErrMin= 1.94D-05 ErrMax= 1.94D-05 EMaxC= 1.00D-01 BMatC= 4.19D-08 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D+00 0.661D+00 Coeff: 0.339D+00 0.661D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=1.63D-04 DE=-1.12D-07 OVMax= 1.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 8.78D-01 E= -1706.29564608883 Delta-E= -0.000000019793 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564608883 IErMin= 3 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 4.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-01 0.430D+00 0.543D+00 Coeff: 0.273D-01 0.430D+00 0.543D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.66D-07 MaxDP=6.33D-05 DE=-1.98D-08 OVMax= 7.92D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.47D-07 CP: 1.00D+00 9.41D-01 5.31D-01 E= -1706.29564611312 Delta-E= -0.000000024290 Rises=F Damp=F DIIS: error= 6.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564611312 IErMin= 4 ErrMin= 6.73D-06 ErrMax= 6.73D-06 EMaxC= 1.00D-01 BMatC= 3.01D-09 BMatP= 2.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D-02 0.268D+00 0.377D+00 0.351D+00 Coeff: 0.453D-02 0.268D+00 0.377D+00 0.351D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=1.63D-05 DE=-2.43D-08 OVMax= 2.60D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 9.40D-01 5.77D-01 3.87D-01 E= -1706.29564611755 Delta-E= -0.000000004428 Rises=F Damp=F DIIS: error= 4.70D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564611755 IErMin= 5 ErrMin= 4.70D-07 ErrMax= 4.70D-07 EMaxC= 1.00D-01 BMatC= 7.12D-11 BMatP= 3.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-03 0.965D-01 0.144D+00 0.171D+00 0.589D+00 Coeff: -0.491D-03 0.965D-01 0.144D+00 0.171D+00 0.589D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=5.83D-06 DE=-4.43D-09 OVMax= 8.81D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.77D-08 CP: 1.00D+00 9.40D-01 5.72D-01 5.09D-01 4.07D-01 E= -1706.29564611756 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 4.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564611756 IErMin= 6 ErrMin= 4.32D-07 ErrMax= 4.32D-07 EMaxC= 1.00D-01 BMatC= 4.14D-11 BMatP= 7.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.172D-01 0.316D-01 0.537D-01 0.439D+00 0.460D+00 Coeff: -0.146D-02 0.172D-01 0.316D-01 0.537D-01 0.439D+00 0.460D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.88D-08 MaxDP=3.38D-06 DE=-1.82D-11 OVMax= 5.29D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 9.40D-01 5.75D-01 4.41D-01 7.12D-01 CP: 4.09D-01 E= -1706.29564611867 Delta-E= -0.000000001104 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564611867 IErMin= 7 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 3.14D-12 BMatP= 4.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-03 0.138D-02 0.558D-02 0.167D-01 0.204D+00 0.289D+00 Coeff-Com: 0.485D+00 Coeff: -0.848D-03 0.138D-02 0.558D-02 0.167D-01 0.204D+00 0.289D+00 Coeff: 0.485D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=6.63D-07 DE=-1.10D-09 OVMax= 1.16D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.56D-09 CP: 1.00D+00 9.40D-01 5.74D-01 4.57D-01 6.66D-01 CP: 5.13D-01 6.10D-01 E= -1706.29564611759 Delta-E= 0.000000001078 Rises=F Damp=F DIIS: error= 4.19D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564611867 IErMin= 8 ErrMin= 4.19D-08 ErrMax= 4.19D-08 EMaxC= 1.00D-01 BMatC= 7.70D-14 BMatP= 3.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-03-0.379D-03 0.782D-03 0.467D-02 0.697D-01 0.110D+00 Coeff-Com: 0.230D+00 0.586D+00 Coeff: -0.293D-03-0.379D-03 0.782D-03 0.467D-02 0.697D-01 0.110D+00 Coeff: 0.230D+00 0.586D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.81D-09 MaxDP=8.37D-08 DE= 1.08D-09 OVMax= 1.48D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.41D-09 CP: 1.00D+00 9.40D-01 5.75D-01 4.57D-01 6.68D-01 CP: 5.05D-01 6.35D-01 8.29D-01 E= -1706.29564611915 Delta-E= -0.000000001555 Rises=F Damp=F DIIS: error= 1.79D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29564611915 IErMin= 9 ErrMin= 1.79D-08 ErrMax= 1.79D-08 EMaxC= 1.00D-01 BMatC= 1.25D-14 BMatP= 7.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-04-0.372D-03-0.439D-03-0.608D-04 0.451D-02 0.129D-01 Coeff-Com: 0.488D-01 0.320D+00 0.615D+00 Coeff: -0.127D-04-0.372D-03-0.439D-03-0.608D-04 0.451D-02 0.129D-01 Coeff: 0.488D-01 0.320D+00 0.615D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.71D-10 MaxDP=3.34D-08 DE=-1.56D-09 OVMax= 4.69D-08 SCF Done: E(RB+HF-LYP) = -1706.29564612 A.U. after 9 cycles Convg = 0.5713D-09 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865527606069D+02 PE=-1.023205526120D+04 EE= 4.477926536202D+03 Leave Link 502 at Mon Nov 10 21:47:46 2008, MaxMem= 1009254400 cpu: 1160.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031827D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882785D-01 Leave Link 801 at Mon Nov 10 21:47:47 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.13D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.89D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.25D+03 Max=9.61D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.39D+04 Max=3.48D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.92D+04 Max=5.14D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.34D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.43D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.18D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.61D+05 Max=3.01D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.84D+05 Max=1.03D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.79D+06 Max=4.72D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.32D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.60D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.57D+07 Max=1.04D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.06D+08 Max=2.20D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.62D+08 Max=3.92D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.02D+08 Max=8.21D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.22D+09 Max=1.17D+11 LinEq1: Iter= 20 NonCon= 21 RMS=3.81D+09 Max=4.74D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.78D+09 Max=7.35D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.09D+09 Max=3.76D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.58D+09 Max=6.41D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.85D+09 Max=9.09D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.10D+09 Max=2.55D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.44D+11 LinEq1: Iter= 28 NonCon= 20 RMS=2.03D+09 Max=1.24D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.08D+09 Max=2.87D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.09D+09 Max=2.06D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.36D+09 Max=1.73D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.47D+09 Max=9.18D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.63D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.87D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.25D+08 Max=7.34D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.38D+08 Max=9.45D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.78D+08 Max=5.77D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.93D+08 Max=1.85D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.19D+08 Max=2.17D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.40D+08 Max=2.69D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.95D+08 Max=2.07D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.54D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.73D+07 Max=6.11D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.86D+07 Max=6.67D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.95D+07 Max=3.85D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.72D+07 Max=2.69D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.02D+07 Max=1.99D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.43D+07 Max=1.24D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.14D+07 Max=1.25D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.10D+06 Max=5.13D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.85D+06 Max=4.10D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.99D+06 Max=3.12D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.86D+06 Max=3.82D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.23D+06 Max=1.18D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.32D+06 Max=7.88D+07 LinEq1: Iter= 56 NonCon= 12 RMS=9.07D+05 Max=4.85D+07 LinEq1: Iter= 57 NonCon= 12 RMS=5.08D+05 Max=2.17D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.26D+05 Max=1.49D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.44D+05 Max=9.11D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.27D+05 Max=7.83D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.71D+04 Max=3.01D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.70D+04 Max=2.23D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.02D+04 Max=2.15D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.71D+04 Max=1.44D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.64D+04 Max=2.09D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.94D+03 Max=6.62D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.14D+03 Max=4.23D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.15D+03 Max=3.15D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.14D+03 Max=2.53D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.21D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.36D+02 Max=5.65D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.65D+02 Max=5.28D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.19D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.55D+01 Max=5.10D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.51D+01 Max=1.81D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.09D+00 Max=7.97D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.39D+00 Max=1.98D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.58D+00 Max=1.04D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.36D-01 Max=3.79D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.69D-01 Max=1.55D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.51D-01 Max=8.23D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.53D-02 Max=2.77D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.61D-02 Max=1.34D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.30D-03 Max=8.94D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.13D-03 Max=2.84D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.13D-04 Max=5.91D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.66D-04 Max=3.15D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.27D-05 Max=5.53D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.56D-05 Max=1.59D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.01D-05 Max=5.89D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.02D-06 Max=2.93D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.33D-06 Max=7.63D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.84D-07 Max=4.32D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.89D-07 Max=1.27D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.87D-08 Max=4.69D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.74D-08 Max=3.01D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.58D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.25D-09 Max=4.17D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.38D-09 Max=2.13D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707277D+03 2 -0.782657D-01 0.410400D+03 3 -0.518642D-01 0.697652D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853812D+03 2 -0.117231D+00 0.452901D+03 3 -0.678520D-01 0.663705D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.33 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979603D+03 2 -0.157219D+00 0.483353D+03 3 -0.965978D-01 0.629709D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.42 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152146D+04 2 -0.510702D+00 0.541494D+03 3 -0.343077D+00 0.518047D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.61 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268045D+05 2 0.109651D+02 0.860938D+03 3 0.633742D+01 0.796599D-01 0.818724D+03 Isotropic polarizability for W= 0.123144 -8374.94 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196202D+03 2 0.259984D+01 0.252300D+04 3 0.117478D+01 0.683229D+00 0.191401D+04 Isotropic polarizability for W= 0.140195 1413.60 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644937D+03 2 0.263067D+01 -0.138717D+04 3 0.382027D-02 -0.141163D+01 -0.512868D+03 Isotropic polarizability for W= 0.154452 -848.32 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707277D+03-0.782657D-01-0.518642D-01 2-0.782657D-01 0.410400D+03 0.697652D-01 3-0.518642D-01 0.697652D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853812D+03-0.117231D+00-0.678520D-01 2-0.117231D+00 0.452901D+03 0.663705D-01 3-0.678520D-01 0.663705D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979603D+03-0.157219D+00-0.965978D-01 2-0.157219D+00 0.483353D+03 0.629709D-01 3-0.965978D-01 0.629709D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152146D+04-0.510702D+00-0.343077D+00 2-0.510702D+00 0.541494D+03 0.518047D-01 3-0.343077D+00 0.518047D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268045D+05 0.109651D+02 0.633742D+01 2 0.109651D+02 0.860938D+03 0.796599D-01 3 0.633742D+01 0.796599D-01 0.818724D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196202D+03 0.259984D+01 0.117478D+01 2 0.259984D+01 0.252300D+04 0.683229D+00 3 0.117478D+01 0.683229D+00 0.191401D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644937D+03 0.263067D+01 0.382027D-02 2 0.263067D+01-0.138717D+04-0.141163D+01 3 0.382027D-02-0.141163D+01-0.512868D+03 Leave Link 1002 at Mon Nov 10 23:09:45 2008, MaxMem= 1009254400 cpu: 226068.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37982 -10.26557 -10.26555 -10.24981 -10.24090 Alpha occ. eigenvalues -- -10.24088 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24224 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98557 -0.84019 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66359 -0.56445 -0.51696 -0.50576 -0.46910 Alpha occ. eigenvalues -- -0.44394 -0.43230 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36447 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35110 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32917 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00891 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09590 0.09779 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11653 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12175 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13656 0.13681 0.15778 0.16215 0.16770 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21765 0.23997 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26113 0.27195 0.27484 0.28513 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30096 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32062 0.32973 0.34497 0.34794 0.35380 Alpha virt. eigenvalues -- 0.36582 0.37029 0.37685 0.38980 0.40923 Alpha virt. eigenvalues -- 0.42081 0.43032 0.44334 0.45500 0.47382 Alpha virt. eigenvalues -- 0.53072 0.54763 0.55199 0.56759 0.56989 Alpha virt. eigenvalues -- 0.57156 0.57395 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62726 0.63452 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67369 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68723 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74253 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03074 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06546 1.08507 1.08748 1.08945 Alpha virt. eigenvalues -- 1.09592 1.12244 1.12379 1.12991 1.13223 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19727 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45161 1.51883 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67162 1.82796 1.83370 2.60540 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658795 -0.008757 -0.001491 -0.001594 0.002793 0.089882 2 Ag -0.008757 18.957049 0.086089 0.085709 0.075603 -0.005519 3 Ag -0.001491 0.086089 18.628683 0.016833 0.051500 0.057888 4 Ag -0.001594 0.085709 0.016833 18.629525 0.051901 0.012732 5 Ag 0.002793 0.075603 0.051500 0.051901 18.628242 0.061007 6 Ag 0.089882 -0.005519 0.057888 0.012732 0.061007 18.632525 7 Ag 0.090145 -0.005416 0.012758 0.057708 0.060763 0.047970 8 Ag 0.089848 -0.005439 0.012757 0.057965 0.013086 0.017427 9 Ag 0.089868 -0.005643 0.057851 0.012715 0.013068 0.056945 10 Ag 0.002828 0.075970 0.051309 0.051602 0.018043 0.013090 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004412 12 C -0.002354 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002342 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002408 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012404 -0.000001 -0.000021 -0.000298 0.000051 0.001940 16 C -0.002402 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012335 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003749 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002387 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002382 0.000000 -0.000011 0.000000 0.000001 -0.000290 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090145 0.089848 0.089868 0.002828 0.055469 -0.002354 2 Ag -0.005416 -0.005439 -0.005643 0.075970 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057851 0.051309 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060763 0.013086 0.013068 0.018043 -0.000586 0.000049 6 Ag 0.047970 0.017427 0.056945 0.013090 -0.004412 -0.002534 7 Ag 18.632008 0.056657 0.017358 0.013108 -0.004469 0.002288 8 Ag 0.056657 18.632300 0.048192 0.060837 -0.004323 0.002215 9 Ag 0.017358 0.048192 18.632795 0.060843 -0.004522 -0.002545 10 Ag 0.013108 0.060837 0.060843 18.627704 -0.000587 0.000047 11 N -0.004469 -0.004323 -0.004522 -0.000587 6.325435 0.462016 12 C 0.002288 0.002215 -0.002545 0.000047 0.462016 5.281134 13 C -0.002557 -0.002540 0.002286 0.000048 0.462049 -0.197108 14 C 0.000664 0.000681 -0.000636 -0.000021 -0.043335 0.452446 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026620 0.328410 16 C -0.000635 -0.000622 0.000657 -0.000022 -0.043329 -0.028768 17 H 0.001950 0.001924 -0.003221 0.000052 -0.026613 0.006388 18 C 0.000011 0.000009 0.000011 0.000000 -0.035026 -0.076346 19 H -0.000293 -0.000291 0.000152 0.000001 0.003476 -0.018044 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000808 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000181 0.004172 13 14 15 16 17 18 1 Ag -0.002342 -0.002408 0.012404 -0.002402 0.012335 -0.003749 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001940 0.000670 -0.003257 0.000010 7 Ag -0.002557 0.000664 -0.003246 -0.000635 0.001950 0.000011 8 Ag -0.002540 0.000681 -0.003282 -0.000622 0.001924 0.000009 9 Ag 0.002286 -0.000636 0.001951 0.000657 -0.003221 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462049 -0.043335 -0.026620 -0.043329 -0.026613 -0.035026 12 C -0.197108 0.452446 0.328410 -0.028768 0.006388 -0.076346 13 C 5.281213 -0.028760 0.006386 0.452478 0.328414 -0.076365 14 C -0.028760 5.089126 -0.050700 -0.057390 -0.000961 0.527761 15 H 0.006386 -0.050700 0.482285 -0.000960 -0.000069 0.004420 16 C 0.452478 -0.057390 -0.000960 5.089067 -0.050693 0.527762 17 H 0.328414 -0.000961 -0.000069 -0.050693 0.482338 0.004422 18 C -0.076365 0.527761 0.004420 0.527762 0.004422 5.005791 19 H 0.000807 0.312894 0.001971 0.004623 0.000004 -0.018156 20 H -0.018042 0.004623 0.000004 0.312883 0.001972 -0.018150 21 H 0.004174 -0.024598 -0.000068 -0.024593 -0.000068 0.324473 19 20 21 1 Ag 0.002387 0.002382 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000290 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003476 0.003477 -0.000181 12 C -0.018044 0.000808 0.004172 13 C 0.000807 -0.018042 0.004174 14 C 0.312894 0.004623 -0.024598 15 H 0.001971 0.000004 -0.000068 16 C 0.004623 0.312883 -0.024593 17 H 0.000004 0.001972 -0.000068 18 C -0.018156 -0.018150 0.324473 19 H 0.473485 -0.000076 -0.001638 20 H -0.000076 0.473497 -0.001638 21 H -0.001638 -0.001638 0.476331 Mulliken atomic charges: 1 1 Ag -0.084406 2 Ag -0.249671 3 Ag 0.025909 4 Ag 0.024982 5 Ag 0.024428 6 Ag 0.022189 7 Ag 0.023090 8 Ag 0.022462 9 Ag 0.022182 10 Ag 0.025103 11 N -0.118683 12 C -0.212091 13 C -0.212238 14 C -0.178795 15 H 0.245398 16 C -0.178766 17 H 0.245355 18 C -0.166875 19 H 0.238556 20 H 0.238549 21 H 0.243324 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084406 2 Ag -0.249671 3 Ag 0.025909 4 Ag 0.024982 5 Ag 0.024428 6 Ag 0.022189 7 Ag 0.023090 8 Ag 0.022462 9 Ag 0.022182 10 Ag 0.025103 11 N -0.118683 12 C 0.033307 13 C 0.033117 14 C 0.059761 15 H 0.000000 16 C 0.059783 17 H 0.000000 18 C 0.076449 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.8540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6232 Y= -0.0018 Z= -0.0010 Tot= 9.6232 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8932 YY= -226.3546 ZZ= -236.6850 XY= 0.0516 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0844 YY= -11.3770 ZZ= -21.7074 XY= 0.0516 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9958 YYY= 0.0405 ZZZ= 0.0583 XYY= 64.5303 XXY= 0.0004 XXZ= -0.0052 XZZ= 135.7721 YZZ= 0.0324 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10466.3770 YYYY= -2406.1785 ZZZZ= -2207.0630 XXXY= 0.9704 XXXZ= 0.8226 YYYX= -0.1763 YYYZ= -0.0374 ZZZX= -0.3239 ZZZY= -0.2147 XXYY= -2540.2893 XXZZ= -3001.0814 YYZZ= -782.6898 XXYZ= 1.2819 YYXZ= -0.0291 ZZXY= -0.1616 N-N= 3.261280318269D+03 E-N=-1.023205526046D+04 KE= 7.865527606069D+02 Exact polarizability: 707.277 -0.078 410.400 -0.052 0.070 377.532 Approx polarizability:1512.999 -0.1231091.854 -0.054 0.1821004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Nov 10 23:09:46 2008, MaxMem= 1009254400 cpu: 34.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 21 IXYZ=1 IStep= 1. Leave Link 106 at Mon Nov 10 23:09:46 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2686940914 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Nov 10 23:09:47 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Mon Nov 10 23:09:55 2008, MaxMem= 1009254400 cpu: 310.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 10 23:09:55 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 10 23:09:56 2008, MaxMem= 1009254400 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564594710 DIIS: error= 2.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564594710 IErMin= 1 ErrMin= 2.54D-05 ErrMax= 2.54D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=2.05D-04 OVMax= 1.42D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.35D-06 CP: 1.00D+00 E= -1706.29564605854 Delta-E= -0.000000111443 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564605854 IErMin= 2 ErrMin= 1.94D-05 ErrMax= 1.94D-05 EMaxC= 1.00D-01 BMatC= 4.18D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D+00 0.661D+00 Coeff: 0.339D+00 0.661D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=1.63D-04 DE=-1.11D-07 OVMax= 1.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 8.77D-01 E= -1706.29564607834 Delta-E= -0.000000019795 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564607834 IErMin= 3 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 4.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-01 0.430D+00 0.543D+00 Coeff: 0.270D-01 0.430D+00 0.543D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.62D-07 MaxDP=6.32D-05 DE=-1.98D-08 OVMax= 7.90D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.43D-07 CP: 1.00D+00 9.41D-01 5.32D-01 E= -1706.29564610554 Delta-E= -0.000000027203 Rises=F Damp=F DIIS: error= 6.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564610554 IErMin= 4 ErrMin= 6.71D-06 ErrMax= 6.71D-06 EMaxC= 1.00D-01 BMatC= 2.98D-09 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-02 0.268D+00 0.377D+00 0.351D+00 Coeff: 0.442D-02 0.268D+00 0.377D+00 0.351D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=1.62D-05 DE=-2.72D-08 OVMax= 2.57D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 9.40D-01 5.77D-01 3.90D-01 E= -1706.29564610799 Delta-E= -0.000000002448 Rises=F Damp=F DIIS: error= 4.66D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564610799 IErMin= 5 ErrMin= 4.66D-07 ErrMax= 4.66D-07 EMaxC= 1.00D-01 BMatC= 7.04D-11 BMatP= 2.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-03 0.962D-01 0.143D+00 0.171D+00 0.590D+00 Coeff: -0.532D-03 0.962D-01 0.143D+00 0.171D+00 0.590D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=5.79D-06 DE=-2.45D-09 OVMax= 8.77D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.78D-08 CP: 1.00D+00 9.40D-01 5.72D-01 5.11D-01 4.06D-01 E= -1706.29564610773 Delta-E= 0.000000000255 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564610799 IErMin= 6 ErrMin= 4.31D-07 ErrMax= 4.31D-07 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 7.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-02 0.172D-01 0.316D-01 0.538D-01 0.440D+00 0.459D+00 Coeff: -0.147D-02 0.172D-01 0.316D-01 0.538D-01 0.440D+00 0.459D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.87D-08 MaxDP=3.37D-06 DE= 2.55D-10 OVMax= 5.28D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 9.40D-01 5.75D-01 4.43D-01 7.13D-01 CP: 4.06D-01 E= -1706.29564610693 Delta-E= 0.000000000806 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1706.29564610799 IErMin= 7 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 3.13D-12 BMatP= 4.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-03 0.138D-02 0.558D-02 0.167D-01 0.204D+00 0.289D+00 Coeff-Com: 0.484D+00 Coeff: -0.848D-03 0.138D-02 0.558D-02 0.167D-01 0.204D+00 0.289D+00 Coeff: 0.484D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=6.65D-07 DE= 8.06D-10 OVMax= 1.17D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.55D-09 CP: 1.00D+00 9.40D-01 5.75D-01 4.59D-01 6.66D-01 CP: 5.12D-01 6.09D-01 E= -1706.29564610799 Delta-E= -0.000000001060 Rises=F Damp=F DIIS: error= 4.19D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -1706.29564610799 IErMin= 8 ErrMin= 4.19D-08 ErrMax= 4.19D-08 EMaxC= 1.00D-01 BMatC= 7.69D-14 BMatP= 3.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-03-0.380D-03 0.781D-03 0.468D-02 0.698D-01 0.110D+00 Coeff-Com: 0.230D+00 0.586D+00 Coeff: -0.292D-03-0.380D-03 0.781D-03 0.468D-02 0.698D-01 0.110D+00 Coeff: 0.230D+00 0.586D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.81D-09 MaxDP=8.35D-08 DE=-1.06D-09 OVMax= 1.48D-07 SCF Done: E(RB+HF-LYP) = -1706.29564611 A.U. after 8 cycles Convg = 0.1805D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865501802395D+02 PE=-1.023202985389D+04 EE= 4.477915333452D+03 Leave Link 502 at Mon Nov 10 23:10:19 2008, MaxMem= 1009254400 cpu: 1122.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031937D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882947D-01 Leave Link 801 at Mon Nov 10 23:10:20 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.87D+02 Max=2.92D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.30D+03 Max=9.64D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.41D+04 Max=3.50D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.95D+04 Max=5.19D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.92D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.19D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.64D+05 Max=3.10D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.96D+05 Max=1.04D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.81D+06 Max=4.80D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.04D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.43D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.64D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=8.08D+07 Max=1.11D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.10D+08 Max=2.30D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.87D+08 Max=3.65D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.22D+08 Max=8.50D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.33D+09 Max=1.32D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.30D+09 Max=4.63D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.92D+09 Max=7.57D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.12D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.61D+09 Max=6.45D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.89D+09 Max=9.14D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.11D+09 Max=2.56D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.13D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.04D+09 Max=1.25D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.09D+09 Max=2.88D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.10D+09 Max=2.07D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.37D+09 Max=1.72D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.48D+09 Max=9.20D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.65D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.91D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.26D+08 Max=7.38D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.42D+08 Max=9.48D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.82D+08 Max=5.80D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.94D+08 Max=1.84D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.20D+08 Max=2.18D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.41D+08 Max=2.70D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.96D+08 Max=2.07D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.55D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.77D+07 Max=6.13D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.88D+07 Max=6.70D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.98D+07 Max=3.87D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.73D+07 Max=2.70D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.03D+07 Max=2.00D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.44D+07 Max=1.25D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.15D+07 Max=1.25D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.12D+06 Max=5.15D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.88D+06 Max=4.12D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.02D+06 Max=3.14D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.87D+06 Max=3.84D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.21D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.26D+06 Max=7.64D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.04D+05 Max=4.87D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.58D+05 Max=2.18D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.06D+05 Max=1.43D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.30D+05 Max=8.52D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.13D+05 Max=6.68D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.57D+04 Max=2.89D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.71D+04 Max=2.19D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.93D+04 Max=2.02D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.60D+04 Max=1.37D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.62D+04 Max=2.05D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.91D+03 Max=6.64D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.17D+03 Max=4.27D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.15D+03 Max=3.09D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.10D+03 Max=2.49D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.20D+03 Max=1.11D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.40D+02 Max=5.62D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.67D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.47D+02 Max=2.20D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.61D+01 Max=5.13D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.53D+01 Max=1.83D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.12D+00 Max=7.99D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.40D+00 Max=1.98D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.59D+00 Max=1.05D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.42D-01 Max=3.84D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.70D-01 Max=1.57D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.52D-01 Max=8.29D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.56D-02 Max=2.81D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.62D-02 Max=1.36D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.39D-03 Max=9.02D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.15D-03 Max=2.85D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.18D-04 Max=5.98D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.68D-04 Max=3.16D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.36D-05 Max=5.60D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.57D-05 Max=1.60D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.02D-05 Max=5.92D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.05D-06 Max=2.95D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.34D-06 Max=7.68D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.86D-07 Max=4.33D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.90D-07 Max=1.27D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.91D-08 Max=4.71D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.77D-08 Max=3.02D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.59D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.27D-09 Max=4.19D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.40D-09 Max=2.13D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707346D+03 2 -0.782480D-01 0.410402D+03 3 -0.518576D-01 0.697681D-01 0.377533D+03 Isotropic polarizability for W= 0.000000 498.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853893D+03 2 -0.117214D+00 0.452902D+03 3 -0.678433D-01 0.663734D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.36 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979700D+03 2 -0.157205D+00 0.483355D+03 3 -0.965928D-01 0.629739D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.45 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152171D+04 2 -0.510787D+00 0.541495D+03 3 -0.343134D+00 0.518084D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.69 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.267966D+05 2 0.109609D+02 0.860936D+03 3 0.633479D+01 0.796795D-01 0.818720D+03 Isotropic polarizability for W= 0.123144 -8372.32 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196189D+03 2 0.259977D+01 0.252299D+04 3 0.117467D+01 0.683528D+00 0.191391D+04 Isotropic polarizability for W= 0.140195 1413.57 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644936D+03 2 0.263145D+01 -0.138752D+04 3 0.416992D-02 -0.141186D+01 -0.513084D+03 Isotropic polarizability for W= 0.154452 -848.51 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707346D+03-0.782480D-01-0.518576D-01 2-0.782480D-01 0.410402D+03 0.697681D-01 3-0.518576D-01 0.697681D-01 0.377533D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853893D+03-0.117214D+00-0.678433D-01 2-0.117214D+00 0.452902D+03 0.663734D-01 3-0.678433D-01 0.663734D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979700D+03-0.157205D+00-0.965928D-01 2-0.157205D+00 0.483355D+03 0.629739D-01 3-0.965928D-01 0.629739D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152171D+04-0.510787D+00-0.343134D+00 2-0.510787D+00 0.541495D+03 0.518084D-01 3-0.343134D+00 0.518084D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.267966D+05 0.109609D+02 0.633479D+01 2 0.109609D+02 0.860936D+03 0.796795D-01 3 0.633479D+01 0.796795D-01 0.818720D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196189D+03 0.259977D+01 0.117467D+01 2 0.259977D+01 0.252299D+04 0.683528D+00 3 0.117467D+01 0.683528D+00 0.191391D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644936D+03 0.263145D+01 0.416992D-02 2 0.263145D+01-0.138752D+04-0.141186D+01 3 0.416992D-02-0.141186D+01-0.513084D+03 Leave Link 1002 at Tue Nov 11 00:35:53 2008, MaxMem= 1009254400 cpu: 249948.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26558 -10.26557 -10.24999 -10.24091 Alpha occ. eigenvalues -- -10.24090 -3.60220 -3.60205 -3.60205 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57531 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23938 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21256 -0.98559 -0.84016 -0.80082 -0.66787 Alpha occ. eigenvalues -- -0.66347 -0.56433 -0.51697 -0.50575 -0.46911 Alpha occ. eigenvalues -- -0.44373 -0.43231 -0.40198 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36192 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33243 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30045 -0.29909 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19387 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08624 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12150 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13645 0.13681 0.15778 0.16214 0.16764 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21328 0.21554 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23971 0.24624 0.25630 Alpha virt. eigenvalues -- 0.25763 0.26109 0.27195 0.27484 0.28511 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30098 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36590 0.37028 0.37684 0.38979 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43030 0.44333 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53074 0.54780 0.55198 0.56761 0.56988 Alpha virt. eigenvalues -- 0.57155 0.57405 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62720 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67414 0.67470 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92014 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94879 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03011 1.04123 1.04561 Alpha virt. eigenvalues -- 1.06305 1.06544 1.08507 1.08747 1.08947 Alpha virt. eigenvalues -- 1.09592 1.12223 1.12378 1.12990 1.13177 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19693 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45142 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67168 1.82796 1.83369 2.60542 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658805 -0.008757 -0.001491 -0.001594 0.002795 0.089883 2 Ag -0.008757 18.957048 0.086090 0.085710 0.075603 -0.005519 3 Ag -0.001491 0.086090 18.628681 0.016833 0.051500 0.057888 4 Ag -0.001594 0.085710 0.016833 18.629523 0.051900 0.012732 5 Ag 0.002795 0.075603 0.051500 0.051900 18.628240 0.061007 6 Ag 0.089883 -0.005519 0.057888 0.012732 0.061007 18.632522 7 Ag 0.090146 -0.005416 0.012758 0.057708 0.060763 0.047971 8 Ag 0.089848 -0.005440 0.012757 0.057965 0.013086 0.017427 9 Ag 0.089869 -0.005643 0.057851 0.012715 0.013068 0.056944 10 Ag 0.002829 0.075970 0.051308 0.051602 0.018042 0.013090 11 N 0.055468 0.000022 0.000365 0.000376 -0.000586 -0.004412 12 C -0.002350 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002338 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002416 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012402 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002409 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012332 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003744 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002385 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002379 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000368 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090146 0.089848 0.089869 0.002829 0.055468 -0.002350 2 Ag -0.005416 -0.005440 -0.005643 0.075970 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057851 0.051308 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060763 0.013086 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047971 0.017427 0.056944 0.013090 -0.004412 -0.002533 7 Ag 18.632006 0.056657 0.017358 0.013107 -0.004469 0.002287 8 Ag 0.056657 18.632298 0.048193 0.060837 -0.004323 0.002214 9 Ag 0.017358 0.048193 18.632793 0.060843 -0.004522 -0.002545 10 Ag 0.013107 0.060837 0.060843 18.627702 -0.000587 0.000047 11 N -0.004469 -0.004323 -0.004522 -0.000587 6.325473 0.462002 12 C 0.002287 0.002214 -0.002545 0.000047 0.462002 5.281282 13 C -0.002557 -0.002539 0.002285 0.000048 0.462035 -0.197087 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043331 0.452346 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026621 0.328383 16 C -0.000634 -0.000621 0.000657 -0.000022 -0.043326 -0.028807 17 H 0.001951 0.001925 -0.003221 0.000052 -0.026614 0.006385 18 C 0.000011 0.000009 0.000010 0.000000 -0.035033 -0.076308 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018073 20 H 0.000152 0.000150 -0.000291 0.000001 0.003478 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000183 0.004177 13 14 15 16 17 18 1 Ag -0.002338 -0.002416 0.012402 -0.002409 0.012332 -0.003744 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000630 0.001941 0.000671 -0.003257 0.000009 7 Ag -0.002557 0.000664 -0.003246 -0.000634 0.001951 0.000011 8 Ag -0.002539 0.000681 -0.003282 -0.000621 0.001925 0.000009 9 Ag 0.002285 -0.000635 0.001951 0.000657 -0.003221 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462035 -0.043331 -0.026621 -0.043326 -0.026614 -0.035033 12 C -0.197087 0.452346 0.328383 -0.028807 0.006385 -0.076308 13 C 5.281361 -0.028799 0.006383 0.452379 0.328387 -0.076327 14 C -0.028799 5.089289 -0.050672 -0.057319 -0.000956 0.527740 15 H 0.006383 -0.050672 0.482289 -0.000956 -0.000069 0.004409 16 C 0.452379 -0.057319 -0.000956 5.089230 -0.050664 0.527742 17 H 0.328387 -0.000956 -0.000069 -0.050664 0.482342 0.004411 18 C -0.076327 0.527740 0.004409 0.527742 0.004411 5.005018 19 H 0.000807 0.312890 0.001972 0.004625 0.000004 -0.018138 20 H -0.018072 0.004625 0.000004 0.312879 0.001973 -0.018132 21 H 0.004179 -0.024637 -0.000068 -0.024632 -0.000068 0.324308 19 20 21 1 Ag 0.002385 0.002379 0.000368 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003478 -0.000183 12 C -0.018073 0.000807 0.004177 13 C 0.000807 -0.018072 0.004179 14 C 0.312890 0.004625 -0.024637 15 H 0.001972 0.000004 -0.000068 16 C 0.004625 0.312879 -0.024632 17 H 0.000004 0.001973 -0.000068 18 C -0.018138 -0.018132 0.324308 19 H 0.473469 -0.000076 -0.001657 20 H -0.000076 0.473481 -0.001657 21 H -0.001657 -0.001657 0.477470 Mulliken atomic charges: 1 1 Ag -0.084409 2 Ag -0.249670 3 Ag 0.025911 4 Ag 0.024984 5 Ag 0.024430 6 Ag 0.022189 7 Ag 0.023091 8 Ag 0.022462 9 Ag 0.022182 10 Ag 0.025105 11 N -0.118688 12 C -0.212093 13 C -0.212240 14 C -0.178861 15 H 0.245402 16 C -0.178832 17 H 0.245359 18 C -0.165982 19 H 0.238605 20 H 0.238598 21 H 0.242455 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084409 2 Ag -0.249670 3 Ag 0.025911 4 Ag 0.024984 5 Ag 0.024430 6 Ag 0.022189 7 Ag 0.023091 8 Ag 0.022462 9 Ag 0.022182 10 Ag 0.025105 11 N -0.118688 12 C 0.033309 13 C 0.033119 14 C 0.059744 15 H 0.000000 16 C 0.059766 17 H 0.000000 18 C 0.076473 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6220 Y= -0.0018 Z= -0.0010 Tot= 9.6220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9062 YY= -226.3551 ZZ= -236.6867 XY= 0.0516 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0765 YY= -11.3725 ZZ= -21.7040 XY= 0.0516 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.8396 YYY= 0.0406 ZZZ= 0.0583 XYY= 64.5412 XXY= 0.0004 XXZ= -0.0051 XZZ= 135.7922 YZZ= 0.0324 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10468.0229 YYYY= -2406.1701 ZZZZ= -2207.0625 XXXY= 0.9696 XXXZ= 0.8223 YYYX= -0.1764 YYYZ= -0.0373 ZZZX= -0.3240 ZZZY= -0.2147 XXYY= -2540.4138 XXZZ= -3001.2769 YYZZ= -782.6895 XXYZ= 1.2821 YYXZ= -0.0292 ZZXY= -0.1616 N-N= 3.261268694091D+03 E-N=-1.023202984894D+04 KE= 7.865501802395D+02 Exact polarizability: 707.346 -0.078 410.402 -0.052 0.070 377.533 Approx polarizability:1513.051 -0.1231091.859 -0.054 0.1821004.305 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Nov 11 00:35:55 2008, MaxMem= 1009254400 cpu: 42.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 21 IXYZ=1 IStep= 2. Leave Link 106 at Tue Nov 11 00:35:55 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745038851 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 11 00:35:56 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Tue Nov 11 00:36:03 2008, MaxMem= 1009254400 cpu: 296.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 00:36:03 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 11 00:36:04 2008, MaxMem= 1009254400 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564662418 DIIS: error= 1.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564662418 IErMin= 1 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 1.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=9.45D-05 OVMax= 2.94D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 1.00D+00 E= -1706.29564665737 Delta-E= -0.000000033191 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564665737 IErMin= 2 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 1.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-01 0.104D+01 Coeff: -0.443D-01 0.104D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=1.05D-05 DE=-3.32D-08 OVMax= 6.34D-06 Cycle 3 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 1.05D+00 E= -1706.29564665759 Delta-E= -0.000000000223 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564665759 IErMin= 2 ErrMin= 1.48D-06 ErrMax= 2.01D-06 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-01 0.562D+00 0.469D+00 Coeff: -0.307D-01 0.562D+00 0.469D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.45D-08 MaxDP=5.35D-06 DE=-2.23D-10 OVMax= 7.82D-06 Cycle 4 Pass 1 IDiag 1: RMSU= 6.13D-08 CP: 1.00D+00 1.05D+00 7.47D-01 E= -1706.29564665761 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 6.92D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564665761 IErMin= 4 ErrMin= 6.92D-07 ErrMax= 6.92D-07 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-02 0.931D-01 0.255D+00 0.659D+00 Coeff: -0.727D-02 0.931D-01 0.255D+00 0.659D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=1.07D-06 DE=-1.73D-11 OVMax= 2.23D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.05D+00 7.59D-01 6.18D-01 E= -1706.29564665815 Delta-E= -0.000000000541 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564665815 IErMin= 5 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-02 0.348D-01 0.128D+00 0.377D+00 0.463D+00 Coeff: -0.314D-02 0.348D-01 0.128D+00 0.377D+00 0.463D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=4.25D-07 DE=-5.41D-10 OVMax= 8.24D-07 Cycle 6 Pass 1 IDiag 1: RMSU= 7.34D-09 CP: 1.00D+00 1.05D+00 7.62D-01 6.62D-01 6.21D-01 E= -1706.29564665620 Delta-E= 0.000000001948 Rises=F Damp=F DIIS: error= 3.44D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564665815 IErMin= 6 ErrMin= 3.44D-08 ErrMax= 3.44D-08 EMaxC= 1.00D-01 BMatC= 2.27D-13 BMatP= 1.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-03 0.818D-02 0.446D-01 0.141D+00 0.287D+00 0.520D+00 Coeff: -0.917D-03 0.818D-02 0.446D-01 0.141D+00 0.287D+00 0.520D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.58D-09 MaxDP=1.90D-07 DE= 1.95D-09 OVMax= 4.66D-07 Cycle 7 Pass 1 IDiag 1: RMSU= 2.76D-09 CP: 1.00D+00 1.05D+00 7.64D-01 6.64D-01 7.39D-01 CP: 3.95D-01 E= -1706.29564665685 Delta-E= -0.000000000649 Rises=F Damp=F DIIS: error= 1.80D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1706.29564665815 IErMin= 7 ErrMin= 1.80D-08 ErrMax= 1.80D-08 EMaxC= 1.00D-01 BMatC= 9.22D-14 BMatP= 2.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.792D-04-0.288D-02 0.467D-02 0.213D-01 0.122D+00 0.407D+00 Coeff-Com: 0.448D+00 Coeff: 0.792D-04-0.288D-02 0.467D-02 0.213D-01 0.122D+00 0.407D+00 Coeff: 0.448D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.23D-09 MaxDP=8.01D-08 DE=-6.49D-10 OVMax= 1.77D-07 SCF Done: E(RB+HF-LYP) = -1706.29564666 A.U. after 7 cycles Convg = 0.2232D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514685975D+02 PE=-1.023204255334D+04 EE= 4.477920934201D+03 Leave Link 502 at Tue Nov 11 00:36:24 2008, MaxMem= 1009254400 cpu: 840.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031882D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882865D-01 Leave Link 801 at Tue Nov 11 00:36:24 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.90D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.27D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.19D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.63D+05 Max=3.05D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.90D+05 Max=1.04D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.80D+06 Max=4.76D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.79D+07 Max=1.07D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.25D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.36D+08 Max=4.45D+10 LinEq1: Iter= 18 NonCon= 21 RMS=7.71D+08 Max=8.34D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.02D+09 Max=6.35D+10 LinEq1: Iter= 20 NonCon= 21 RMS=1.94D+09 Max=2.81D+11 LinEq1: Iter= 21 NonCon= 21 RMS=6.40D+09 Max=7.49D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.09D+09 Max=3.75D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.60D+09 Max=6.43D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.12D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.10D+09 Max=2.52D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.08D+09 Max=1.43D+11 LinEq1: Iter= 28 NonCon= 20 RMS=2.04D+09 Max=1.24D+11 LinEq1: Iter= 29 NonCon= 19 RMS=1.96D+09 Max=2.68D+11 LinEq1: Iter= 30 NonCon= 19 RMS=1.97D+09 Max=1.93D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.26D+09 Max=1.72D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.44D+09 Max=9.25D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.14D+09 Max=7.56D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.87D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.25D+08 Max=7.29D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.37D+08 Max=9.42D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.79D+08 Max=5.77D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.93D+08 Max=1.82D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.19D+08 Max=2.16D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.41D+08 Max=2.69D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.95D+08 Max=2.07D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.54D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.75D+07 Max=6.14D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.87D+07 Max=6.68D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.97D+07 Max=3.87D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.72D+07 Max=2.70D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.03D+07 Max=1.99D+09 LinEq1: Iter= 48 NonCon= 17 RMS=1.44D+07 Max=1.25D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.15D+07 Max=1.25D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.14D+06 Max=5.15D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.91D+06 Max=4.06D+08 LinEq1: Iter= 52 NonCon= 15 RMS=4.98D+06 Max=3.13D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.86D+06 Max=3.82D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.22D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.75D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.56D+05 Max=4.89D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.87D+05 Max=2.18D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.17D+05 Max=1.46D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.39D+05 Max=8.86D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.23D+05 Max=7.49D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.68D+04 Max=2.98D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.72D+04 Max=2.22D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.99D+04 Max=2.13D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.69D+04 Max=1.42D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.64D+04 Max=2.09D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.98D+03 Max=6.61D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.16D+03 Max=4.21D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.15D+03 Max=3.14D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.14D+03 Max=2.53D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.21D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.39D+02 Max=5.66D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.66D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.19D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.58D+01 Max=5.12D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.52D+01 Max=1.82D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.20D+00 Max=8.00D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.41D+00 Max=2.00D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.63D+00 Max=1.04D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.38D-01 Max=3.81D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.70D-01 Max=1.56D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.53D-01 Max=8.26D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.65D-02 Max=3.28D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.68D-02 Max=1.51D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.80D-03 Max=9.31D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.26D-03 Max=2.68D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.28D-04 Max=5.82D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.67D-04 Max=3.16D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.31D-05 Max=5.56D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.57D-05 Max=1.59D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.01D-05 Max=5.91D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.03D-06 Max=2.94D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.33D-06 Max=7.65D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.85D-07 Max=4.33D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.89D-07 Max=1.27D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.87D-08 Max=4.70D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.75D-08 Max=3.02D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.59D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.26D-09 Max=4.18D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.39D-09 Max=2.13D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707311D+03 2 -0.810472D-01 0.410401D+03 3 -0.518641D-01 0.697665D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.119949D+00 0.452902D+03 3 -0.678519D-01 0.663718D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.159797D+00 0.483354D+03 3 -0.965982D-01 0.629723D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.512616D+00 0.541494D+03 3 -0.343106D+00 0.518062D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268006D+05 2 0.109414D+02 0.860937D+03 3 0.633594D+01 0.796771D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.65 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.259590D+01 0.252300D+04 3 0.117470D+01 0.683502D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644937D+03 2 0.262957D+01 -0.138734D+04 3 0.403136D-02 -0.141176D+01 -0.512975D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707311D+03-0.810472D-01-0.518641D-01 2-0.810472D-01 0.410401D+03 0.697665D-01 3-0.518641D-01 0.697665D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.119949D+00-0.678519D-01 2-0.119949D+00 0.452902D+03 0.663718D-01 3-0.678519D-01 0.663718D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.159797D+00-0.965982D-01 2-0.159797D+00 0.483354D+03 0.629723D-01 3-0.965982D-01 0.629723D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.512616D+00-0.343106D+00 2-0.512616D+00 0.541494D+03 0.518062D-01 3-0.343106D+00 0.518062D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268006D+05 0.109414D+02 0.633594D+01 2 0.109414D+02 0.860937D+03 0.796771D-01 3 0.633594D+01 0.796771D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.259590D+01 0.117470D+01 2 0.259590D+01 0.252300D+04 0.683502D+00 3 0.117470D+01 0.683502D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644937D+03 0.262957D+01 0.403136D-02 2 0.262957D+01-0.138734D+04-0.141176D+01 3 0.403136D-02-0.141176D+01-0.512975D+03 Leave Link 1002 at Tue Nov 11 01:56:51 2008, MaxMem= 1009254400 cpu: 232306.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26558 -10.26556 -10.24990 -10.24092 Alpha occ. eigenvalues -- -10.24088 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08748 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001595 0.002794 0.089884 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075603 -0.005520 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051500 0.057888 4 Ag -0.001595 0.085710 0.016833 18.629524 0.051901 0.012732 5 Ag 0.002794 0.075603 0.051500 0.051901 18.628241 0.061007 6 Ag 0.089884 -0.005520 0.057888 0.012732 0.061007 18.632525 7 Ag 0.090144 -0.005416 0.012758 0.057708 0.060763 0.047970 8 Ag 0.089846 -0.005439 0.012757 0.057965 0.013086 0.017427 9 Ag 0.089870 -0.005644 0.057851 0.012715 0.013068 0.056945 10 Ag 0.002829 0.075970 0.051308 0.051602 0.018042 0.013090 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004414 12 C -0.002349 0.000002 -0.000060 -0.000124 0.000049 -0.002533 13 C -0.002343 0.000002 -0.000124 -0.000060 0.000047 0.002232 14 C -0.002414 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012401 -0.000001 -0.000021 -0.000298 0.000051 0.001940 16 C -0.002404 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012335 -0.000001 -0.000295 -0.000022 0.000048 -0.003258 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002387 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090144 0.089846 0.089870 0.002829 0.055469 -0.002349 2 Ag -0.005416 -0.005439 -0.005644 0.075970 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057851 0.051308 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060763 0.013086 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047970 0.017427 0.056945 0.013090 -0.004414 -0.002533 7 Ag 18.632006 0.056656 0.017358 0.013108 -0.004467 0.002287 8 Ag 0.056656 18.632298 0.048193 0.060836 -0.004321 0.002213 9 Ag 0.017358 0.048193 18.632796 0.060843 -0.004525 -0.002545 10 Ag 0.013108 0.060836 0.060843 18.627703 -0.000587 0.000047 11 N -0.004467 -0.004321 -0.004525 -0.000587 6.325454 0.462016 12 C 0.002287 0.002213 -0.002545 0.000047 0.462016 5.281251 13 C -0.002557 -0.002540 0.002286 0.000048 0.462035 -0.197098 14 C 0.000664 0.000681 -0.000636 -0.000021 -0.043325 0.452392 15 H -0.003245 -0.003281 0.001951 0.000047 -0.026621 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043336 -0.028792 17 H 0.001951 0.001925 -0.003222 0.000052 -0.026613 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076361 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018057 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004180 13 14 15 16 17 18 1 Ag -0.002343 -0.002414 0.012401 -0.002404 0.012335 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002232 -0.000630 0.001940 0.000670 -0.003258 0.000010 7 Ag -0.002557 0.000664 -0.003245 -0.000635 0.001951 0.000011 8 Ag -0.002540 0.000681 -0.003281 -0.000621 0.001925 0.000009 9 Ag 0.002286 -0.000636 0.001951 0.000657 -0.003222 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462035 -0.043325 -0.026621 -0.043336 -0.026613 -0.035029 12 C -0.197098 0.452392 0.328396 -0.028792 0.006386 -0.076361 13 C 5.281244 -0.028776 0.006385 0.452432 0.328401 -0.076312 14 C -0.028776 5.089265 -0.050690 -0.057355 -0.000957 0.527719 15 H 0.006385 -0.050690 0.482290 -0.000960 -0.000069 0.004421 16 C 0.452432 -0.057355 -0.000960 5.089092 -0.050675 0.527784 17 H 0.328401 -0.000957 -0.000069 -0.050675 0.482337 0.004410 18 C -0.076312 0.527719 0.004421 0.527784 0.004410 5.005403 19 H 0.000807 0.312878 0.001972 0.004625 0.000004 -0.018156 20 H -0.018058 0.004623 0.000004 0.312895 0.001973 -0.018132 21 H 0.004171 -0.024635 -0.000068 -0.024595 -0.000068 0.324391 19 20 21 1 Ag 0.002387 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018057 0.000807 0.004180 13 C 0.000807 -0.018058 0.004171 14 C 0.312878 0.004623 -0.024635 15 H 0.001972 0.000004 -0.000068 16 C 0.004625 0.312895 -0.024595 17 H 0.000004 0.001973 -0.000068 18 C -0.018156 -0.018132 0.324391 19 H 0.473505 -0.000076 -0.001653 20 H -0.000076 0.473462 -0.001641 21 H -0.001653 -0.001641 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249671 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022188 7 Ag 0.023092 8 Ag 0.022463 9 Ag 0.022181 10 Ag 0.025104 11 N -0.118685 12 C -0.212107 13 C -0.212224 14 C -0.178826 15 H 0.245398 16 C -0.178801 17 H 0.245360 18 C -0.166427 19 H 0.238578 20 H 0.238575 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249671 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022188 7 Ag 0.023092 8 Ag 0.022463 9 Ag 0.022181 10 Ag 0.025104 11 N -0.118685 12 C 0.033290 13 C 0.033136 14 C 0.059752 15 H 0.000000 16 C 0.059774 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0013 Z= -0.0010 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8997 YY= -226.3549 ZZ= -236.6858 XY= 0.0458 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3747 ZZ= -21.7057 XY= 0.0458 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9178 YYY= 0.0372 ZZZ= 0.0583 XYY= 64.5358 XXY= 0.0613 XXZ= -0.0052 XZZ= 135.7822 YZZ= 0.0316 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1991 YYYY= -2406.1743 ZZZZ= -2207.0627 XXXY= 0.3572 XXXZ= 0.8228 YYYX= -0.1491 YYYZ= -0.0373 ZZZX= -0.3239 ZZZY= -0.2147 XXYY= -2540.3519 XXZZ= -3001.1792 YYZZ= -782.6897 XXYZ= 1.2819 YYXZ= -0.0291 ZZXY= -0.1545 N-N= 3.261274503885D+03 E-N=-1.023204255039D+04 KE= 7.865514685975D+02 Exact polarizability: 707.311 -0.081 410.401 -0.052 0.070 377.532 Approx polarizability:1513.025 -0.1251091.856 -0.054 0.1821004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Nov 11 01:56:52 2008, MaxMem= 1009254400 cpu: 30.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 21 IXYZ=2 IStep= 1. Leave Link 106 at Tue Nov 11 01:56:53 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2744995008 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 11 01:56:53 2008, MaxMem= 1009254400 cpu: 6.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Tue Nov 11 01:57:01 2008, MaxMem= 1009254400 cpu: 270.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:57:01 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 11 01:57:02 2008, MaxMem= 1009254400 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564662684 DIIS: error= 1.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564662684 IErMin= 1 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 1.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=9.45D-05 OVMax= 2.94D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 1.00D+00 E= -1706.29564666003 Delta-E= -0.000000033190 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564666003 IErMin= 2 ErrMin= 1.49D-06 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 1.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-01 0.104D+01 Coeff: -0.440D-01 0.104D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=1.05D-05 DE=-3.32D-08 OVMax= 6.55D-06 Cycle 3 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.05D+00 E= -1706.29564666023 Delta-E= -0.000000000202 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564666023 IErMin= 2 ErrMin= 1.49D-06 ErrMax= 2.06D-06 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 1.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-01 0.565D+00 0.466D+00 Coeff: -0.308D-01 0.565D+00 0.466D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.59D-08 MaxDP=5.43D-06 DE=-2.02D-10 OVMax= 7.95D-06 Cycle 4 Pass 1 IDiag 1: RMSU= 6.21D-08 CP: 1.00D+00 1.05D+00 7.40D-01 E= -1706.29564666030 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 6.83D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564666030 IErMin= 4 ErrMin= 6.83D-07 ErrMax= 6.83D-07 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 1.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.729D-02 0.933D-01 0.250D+00 0.664D+00 Coeff: -0.729D-02 0.933D-01 0.250D+00 0.664D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=1.06D-06 DE=-7.09D-11 OVMax= 2.21D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.05D+00 7.53D-01 6.26D-01 E= -1706.29564666078 Delta-E= -0.000000000476 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564666078 IErMin= 5 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 1.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-02 0.338D-01 0.122D+00 0.370D+00 0.477D+00 Coeff: -0.306D-02 0.338D-01 0.122D+00 0.370D+00 0.477D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.67D-09 MaxDP=4.32D-07 DE=-4.76D-10 OVMax= 6.71D-07 SCF Done: E(RB+HF-LYP) = -1706.29564666 A.U. after 5 cycles Convg = 0.8668D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514672933D+02 PE=-1.023204254598D+04 EE= 4.477920932528D+03 Leave Link 502 at Tue Nov 11 01:57:17 2008, MaxMem= 1009254400 cpu: 598.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031881D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882869D-01 Leave Link 801 at Tue Nov 11 01:57:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.90D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.27D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.19D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.63D+05 Max=3.05D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.90D+05 Max=1.04D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.80D+06 Max=4.76D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.86D+07 Max=1.09D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.09D+08 Max=2.26D+10 LinEq1: Iter= 17 NonCon= 21 RMS=4.24D+08 Max=4.25D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.50D+08 Max=8.39D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.46D+09 Max=1.46D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.68D+09 Max=4.95D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.95D+09 Max=7.66D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.11D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.60D+09 Max=6.43D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.12D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.12D+09 Max=2.59D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.17D+09 Max=1.46D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.04D+09 Max=1.27D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.19D+09 Max=3.05D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.19D+09 Max=2.16D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.42D+09 Max=1.73D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.48D+09 Max=9.06D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.66D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.90D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.25D+08 Max=7.44D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.43D+08 Max=9.51D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.81D+08 Max=5.80D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.94D+08 Max=1.87D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.20D+08 Max=2.18D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.41D+08 Max=2.70D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.95D+08 Max=2.07D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.55D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.75D+07 Max=6.10D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.86D+07 Max=6.68D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.96D+07 Max=3.86D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.72D+07 Max=2.69D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.02D+07 Max=1.99D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.43D+07 Max=1.25D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.14D+07 Max=1.25D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.08D+06 Max=5.13D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.82D+06 Max=4.16D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.03D+06 Max=3.13D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.87D+06 Max=3.84D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.21D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.28D+06 Max=7.70D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.49D+05 Max=4.84D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.86D+05 Max=2.17D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.18D+05 Max=1.46D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.39D+05 Max=8.90D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.22D+05 Max=7.40D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.67D+04 Max=2.98D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.71D+04 Max=2.22D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.01D+04 Max=2.10D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.68D+04 Max=1.40D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.63D+04 Max=2.06D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.90D+03 Max=6.69D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.15D+03 Max=4.30D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.16D+03 Max=3.13D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.13D+03 Max=2.53D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.21D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.38D+02 Max=5.65D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.66D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.19D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.58D+01 Max=5.12D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.52D+01 Max=1.82D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.02D+00 Max=7.92D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.36D+00 Max=1.81D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.42D+00 Max=1.07D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.39D-01 Max=3.81D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.68D-01 Max=1.56D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.50D-01 Max=8.26D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.45D-02 Max=2.61D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.55D-02 Max=1.14D+00 LinEq1: Iter= 84 NonCon= 9 RMS=8.82D-03 Max=8.24D-01 LinEq1: Iter= 85 NonCon= 6 RMS=2.97D-03 Max=2.93D-01 LinEq1: Iter= 86 NonCon= 6 RMS=7.94D-04 Max=5.94D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.67D-04 Max=3.15D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.31D-05 Max=5.56D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.56D-05 Max=1.59D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.02D-05 Max=5.90D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.04D-06 Max=2.94D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.34D-06 Max=7.66D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.85D-07 Max=4.32D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.90D-07 Max=1.28D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.90D-08 Max=4.70D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.75D-08 Max=3.02D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.59D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.26D-09 Max=4.18D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.39D-09 Max=2.14D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707312D+03 2 -0.754552D-01 0.410401D+03 3 -0.518580D-01 0.697667D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.114480D+00 0.452902D+03 3 -0.678434D-01 0.663720D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979652D+03 2 -0.154612D+00 0.483354D+03 3 -0.965943D-01 0.629725D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.508841D+00 0.541494D+03 3 -0.343112D+00 0.518069D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268007D+05 2 0.109840D+02 0.860937D+03 3 0.633654D+01 0.796624D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.67 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.260365D+01 0.252300D+04 3 0.117477D+01 0.683259D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644937D+03 2 0.263203D+01 -0.138733D+04 3 0.388400D-02 -0.141172D+01 -0.512973D+03 Isotropic polarizability for W= 0.154452 -848.41 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707312D+03-0.754552D-01-0.518580D-01 2-0.754552D-01 0.410401D+03 0.697667D-01 3-0.518580D-01 0.697667D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.114480D+00-0.678434D-01 2-0.114480D+00 0.452902D+03 0.663720D-01 3-0.678434D-01 0.663720D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979652D+03-0.154612D+00-0.965943D-01 2-0.154612D+00 0.483354D+03 0.629725D-01 3-0.965943D-01 0.629725D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.508841D+00-0.343112D+00 2-0.508841D+00 0.541494D+03 0.518069D-01 3-0.343112D+00 0.518069D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268007D+05 0.109840D+02 0.633654D+01 2 0.109840D+02 0.860937D+03 0.796624D-01 3 0.633654D+01 0.796624D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.260365D+01 0.117477D+01 2 0.260365D+01 0.252300D+04 0.683259D+00 3 0.117477D+01 0.683259D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644937D+03 0.263203D+01 0.388400D-02 2 0.263203D+01-0.138733D+04-0.141172D+01 3 0.388400D-02-0.141172D+01-0.512973D+03 Leave Link 1002 at Tue Nov 11 03:25:19 2008, MaxMem= 1009254400 cpu: 253392.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24088 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13650 0.13682 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82919 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658799 -0.008757 -0.001492 -0.001594 0.002794 0.089881 2 Ag -0.008757 18.957050 0.086090 0.085709 0.075603 -0.005518 3 Ag -0.001492 0.086090 18.628682 0.016833 0.051500 0.057888 4 Ag -0.001594 0.085709 0.016833 18.629524 0.051900 0.012732 5 Ag 0.002794 0.075603 0.051500 0.051900 18.628241 0.061007 6 Ag 0.089881 -0.005518 0.057888 0.012732 0.061007 18.632522 7 Ag 0.090147 -0.005417 0.012758 0.057708 0.060763 0.047970 8 Ag 0.089850 -0.005440 0.012757 0.057965 0.013086 0.017427 9 Ag 0.089867 -0.005643 0.057851 0.012715 0.013068 0.056944 10 Ag 0.002829 0.075970 0.051309 0.051602 0.018042 0.013090 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004410 12 C -0.002355 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002337 0.000002 -0.000124 -0.000060 0.000047 0.002230 14 C -0.002410 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012405 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002407 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012332 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002381 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090147 0.089850 0.089867 0.002829 0.055469 -0.002355 2 Ag -0.005417 -0.005440 -0.005643 0.075970 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057851 0.051309 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060763 0.013086 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047970 0.017427 0.056944 0.013090 -0.004410 -0.002534 7 Ag 18.632009 0.056658 0.017358 0.013107 -0.004472 0.002289 8 Ag 0.056658 18.632301 0.048192 0.060837 -0.004325 0.002215 9 Ag 0.017358 0.048192 18.632792 0.060843 -0.004520 -0.002545 10 Ag 0.013107 0.060837 0.060843 18.627703 -0.000587 0.000047 11 N -0.004472 -0.004325 -0.004520 -0.000587 6.325454 0.462002 12 C 0.002289 0.002215 -0.002545 0.000047 0.462002 5.281165 13 C -0.002557 -0.002539 0.002284 0.000048 0.462050 -0.197098 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043341 0.452400 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043319 -0.028784 17 H 0.001950 0.001924 -0.003221 0.000052 -0.026614 0.006387 18 C 0.000011 0.000009 0.000010 0.000000 -0.035029 -0.076293 19 H -0.000293 -0.000291 0.000152 0.000001 0.003476 -0.018060 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000808 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004169 13 14 15 16 17 18 1 Ag -0.002337 -0.002410 0.012405 -0.002407 0.012332 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002230 -0.000630 0.001941 0.000671 -0.003257 0.000009 7 Ag -0.002557 0.000664 -0.003246 -0.000635 0.001950 0.000011 8 Ag -0.002539 0.000681 -0.003282 -0.000621 0.001924 0.000009 9 Ag 0.002284 -0.000635 0.001951 0.000657 -0.003221 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462050 -0.043341 -0.026620 -0.043319 -0.026614 -0.035029 12 C -0.197098 0.452400 0.328396 -0.028784 0.006387 -0.076293 13 C 5.281330 -0.028783 0.006384 0.452425 0.328400 -0.076380 14 C -0.028783 5.089152 -0.050683 -0.057355 -0.000960 0.527782 15 H 0.006384 -0.050683 0.482284 -0.000956 -0.000069 0.004408 16 C 0.452425 -0.057355 -0.000956 5.089206 -0.050682 0.527721 17 H 0.328400 -0.000960 -0.000069 -0.050682 0.482343 0.004423 18 C -0.076380 0.527782 0.004408 0.527721 0.004423 5.005403 19 H 0.000806 0.312906 0.001972 0.004623 0.000004 -0.018138 20 H -0.018056 0.004625 0.000004 0.312867 0.001972 -0.018150 21 H 0.004182 -0.024599 -0.000068 -0.024631 -0.000069 0.324390 19 20 21 1 Ag 0.002386 0.002381 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003476 0.003477 -0.000182 12 C -0.018060 0.000808 0.004169 13 C 0.000806 -0.018056 0.004182 14 C 0.312906 0.004625 -0.024599 15 H 0.001972 0.000004 -0.000068 16 C 0.004623 0.312867 -0.024631 17 H 0.000004 0.001972 -0.000069 18 C -0.018138 -0.018150 0.324390 19 H 0.473449 -0.000076 -0.001641 20 H -0.000076 0.473518 -0.001653 21 H -0.001641 -0.001653 0.476902 Mulliken atomic charges: 1 1 Ag -0.084407 2 Ag -0.249671 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022191 7 Ag 0.023089 8 Ag 0.022461 9 Ag 0.022184 10 Ag 0.025104 11 N -0.118685 12 C -0.212077 13 C -0.212255 14 C -0.178830 15 H 0.245402 16 C -0.178797 17 H 0.245355 18 C -0.166427 19 H 0.238583 20 H 0.238571 21 H 0.242888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084407 2 Ag -0.249671 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022191 7 Ag 0.023089 8 Ag 0.022461 9 Ag 0.022184 10 Ag 0.025104 11 N -0.118685 12 C 0.033326 13 C 0.033100 14 C 0.059752 15 H 0.000000 16 C 0.059774 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0023 Z= -0.0010 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8997 YY= -226.3549 ZZ= -236.6859 XY= 0.0574 XZ= 0.0375 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0804 YY= -11.3747 ZZ= -21.7057 XY= 0.0574 XZ= 0.0375 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9176 YYY= 0.0438 ZZZ= 0.0583 XYY= 64.5357 XXY= -0.0605 XXZ= -0.0051 XZZ= 135.7821 YZZ= 0.0332 YYZ= 0.0095 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.2042 YYYY= -2406.1743 ZZZZ= -2207.0628 XXXY= 1.5825 XXXZ= 0.8222 YYYX= -0.2037 YYYZ= -0.0374 ZZZX= -0.3240 ZZZY= -0.2147 XXYY= -2540.3513 XXZZ= -3001.1793 YYZZ= -782.6897 XXYZ= 1.2821 YYXZ= -0.0292 ZZXY= -0.1688 N-N= 3.261274499501D+03 E-N=-1.023204253664D+04 KE= 7.865514672933D+02 Exact polarizability: 707.312 -0.075 410.401 -0.052 0.070 377.532 Approx polarizability:1513.025 -0.1201091.856 -0.054 0.1821004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Nov 11 03:25:21 2008, MaxMem= 1009254400 cpu: 48.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 21 IXYZ=2 IStep= 2. Leave Link 106 at Tue Nov 11 03:25:21 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745018844 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 11 03:25:21 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Tue Nov 11 03:25:29 2008, MaxMem= 1009254400 cpu: 298.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 03:25:29 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 11 03:25:30 2008, MaxMem= 1009254400 cpu: 12.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564665726 DIIS: error= 1.57D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564665726 IErMin= 1 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.06D-04 OVMax= 1.22D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 E= -1706.29564671464 Delta-E= -0.000000057377 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564671464 IErMin= 2 ErrMin= 2.42D-06 ErrMax= 2.42D-06 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.692D-01 0.107D+01 Coeff: -0.692D-01 0.107D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.44D-07 MaxDP=1.79D-05 DE=-5.74D-08 OVMax= 1.86D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 1.00D+00 1.06D+00 E= -1706.29564671548 Delta-E= -0.000000000840 Rises=F Damp=F DIIS: error= 6.63D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564671548 IErMin= 3 ErrMin= 6.63D-07 ErrMax= 6.63D-07 EMaxC= 1.00D-01 BMatC= 5.04D-11 BMatP= 2.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-01 0.309D+00 0.718D+00 Coeff: -0.266D-01 0.309D+00 0.718D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.92D-06 DE=-8.40D-10 OVMax= 1.16D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.07D+00 8.15D-01 E= -1706.29564671516 Delta-E= 0.000000000316 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.29564671548 IErMin= 3 ErrMin= 6.63D-07 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 9.34D-11 BMatP= 5.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.114D+00 0.555D+00 0.344D+00 Coeff: -0.124D-01 0.114D+00 0.555D+00 0.344D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.41D-08 MaxDP=2.06D-06 DE= 3.16D-10 OVMax= 7.40D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.10D-08 CP: 1.00D+00 1.07D+00 8.91D-01 4.23D-01 E= -1706.29564671564 Delta-E= -0.000000000472 Rises=F Damp=F DIIS: error= 6.88D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564671564 IErMin= 5 ErrMin= 6.88D-08 ErrMax= 6.88D-08 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 5.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.997D-03-0.146D-02 0.119D+00 0.128D+00 0.756D+00 Coeff: -0.997D-03-0.146D-02 0.119D+00 0.128D+00 0.756D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=4.15D-07 DE=-4.72D-10 OVMax= 1.09D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.78D-09 CP: 1.00D+00 1.07D+00 9.08D-01 4.28D-01 7.93D-01 E= -1706.29564671536 Delta-E= 0.000000000273 Rises=F Damp=F DIIS: error= 4.20D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29564671564 IErMin= 6 ErrMin= 4.20D-08 ErrMax= 4.20D-08 EMaxC= 1.00D-01 BMatC= 3.40D-13 BMatP= 1.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D-03-0.111D-01 0.128D-01 0.493D-01 0.405D+00 0.543D+00 Coeff: 0.557D-03-0.111D-01 0.128D-01 0.493D-01 0.405D+00 0.543D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.58D-09 MaxDP=1.67D-07 DE= 2.73D-10 OVMax= 3.87D-07 SCF Done: E(RB+HF-LYP) = -1706.29564672 A.U. after 6 cycles Convg = 0.5575D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514683505D+02 PE=-1.023204254562D+04 EE= 4.477920928672D+03 Leave Link 502 at Tue Nov 11 03:25:49 2008, MaxMem= 1009254400 cpu: 716.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031882D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882864D-01 Leave Link 801 at Tue Nov 11 03:25:49 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.90D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.27D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.20D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.63D+05 Max=3.05D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.90D+05 Max=1.04D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.80D+06 Max=4.76D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.82D+07 Max=1.08D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.25D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.75D+08 Max=3.81D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.12D+08 Max=8.37D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.27D+09 Max=1.26D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.07D+09 Max=4.74D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.86D+09 Max=7.47D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.11D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.60D+09 Max=6.44D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.12D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.10D+09 Max=2.56D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.05D+09 Max=1.26D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.08D+09 Max=2.87D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.10D+09 Max=2.06D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.36D+09 Max=1.89D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.47D+09 Max=9.19D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.64D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.89D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.34D+08 Max=7.36D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.40D+08 Max=9.46D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.80D+08 Max=5.79D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.93D+08 Max=1.85D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.16D+08 Max=2.15D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.33D+08 Max=2.56D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.95D+08 Max=2.10D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.54D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.73D+07 Max=6.10D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.86D+07 Max=6.67D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.96D+07 Max=3.86D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.72D+07 Max=2.69D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.03D+07 Max=2.00D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.44D+07 Max=1.25D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.15D+07 Max=1.25D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.11D+06 Max=5.14D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.86D+06 Max=4.12D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.01D+06 Max=3.13D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.87D+06 Max=3.83D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.22D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.74D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.52D+05 Max=4.86D+07 LinEq1: Iter= 57 NonCon= 12 RMS=4.86D+05 Max=2.17D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.17D+05 Max=1.44D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.39D+05 Max=8.87D+06 LinEq1: Iter= 60 NonCon= 10 RMS=1.22D+05 Max=7.46D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.68D+04 Max=2.98D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.73D+04 Max=2.22D+06 LinEq1: Iter= 63 NonCon= 9 RMS=3.02D+04 Max=2.09D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.69D+04 Max=1.41D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.61D+04 Max=2.04D+06 LinEq1: Iter= 66 NonCon= 9 RMS=9.89D+03 Max=6.72D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.14D+03 Max=4.34D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.15D+03 Max=3.14D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.14D+03 Max=2.53D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.21D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.39D+02 Max=5.65D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.66D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.47D+02 Max=2.20D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.61D+01 Max=5.22D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.53D+01 Max=1.84D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.33D+00 Max=8.26D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.45D+00 Max=1.95D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.59D+00 Max=1.32D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.61D-01 Max=3.81D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.82D-01 Max=1.84D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.54D-01 Max=8.61D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.56D-02 Max=2.80D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.61D-02 Max=1.35D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.33D-03 Max=8.96D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.14D-03 Max=2.85D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.18D-04 Max=5.91D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.67D-04 Max=3.16D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.29D-05 Max=5.59D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.58D-05 Max=1.57D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.01D-05 Max=6.29D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.03D-06 Max=2.94D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.33D-06 Max=7.64D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.71D-07 Max=4.18D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.88D-07 Max=1.25D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.88D-08 Max=4.69D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.75D-08 Max=3.02D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.59D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.26D-09 Max=4.19D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.39D-09 Max=2.14D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.07D-09 Max=5.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707312D+03 2 -0.782609D-01 0.410401D+03 3 -0.533795D-01 0.697664D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.117229D+00 0.452902D+03 3 -0.689376D-01 0.663715D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979651D+03 2 -0.157218D+00 0.483354D+03 3 -0.978968D-01 0.629724D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510750D+00 0.541494D+03 3 -0.344458D+00 0.518069D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268006D+05 2 0.109630D+02 0.860937D+03 3 0.636038D+01 0.796584D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.63 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.259979D+01 0.252300D+04 3 0.117879D+01 0.683319D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644936D+03 2 0.263103D+01 -0.138734D+04 3 -0.814349D-02 -0.141176D+01 -0.512976D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707312D+03-0.782609D-01-0.533795D-01 2-0.782609D-01 0.410401D+03 0.697664D-01 3-0.533795D-01 0.697664D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.117229D+00-0.689376D-01 2-0.117229D+00 0.452902D+03 0.663715D-01 3-0.689376D-01 0.663715D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979651D+03-0.157218D+00-0.978968D-01 2-0.157218D+00 0.483354D+03 0.629724D-01 3-0.978968D-01 0.629724D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510750D+00-0.344458D+00 2-0.510750D+00 0.541494D+03 0.518069D-01 3-0.344458D+00 0.518069D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268006D+05 0.109630D+02 0.636038D+01 2 0.109630D+02 0.860937D+03 0.796584D-01 3 0.636038D+01 0.796584D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.259979D+01 0.117879D+01 2 0.259979D+01 0.252300D+04 0.683319D+00 3 0.117879D+01 0.683319D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644936D+03 0.263103D+01-0.814349D-02 2 0.263103D+01-0.138734D+04-0.141176D+01 3-0.814349D-02-0.141176D+01-0.512976D+03 Leave Link 1002 at Tue Nov 11 04:47:50 2008, MaxMem= 1009254400 cpu: 238208.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002794 0.089882 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075603 -0.005519 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051500 0.057888 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051901 0.012732 5 Ag 0.002794 0.075603 0.051500 0.051901 18.628241 0.061007 6 Ag 0.089882 -0.005519 0.057888 0.012732 0.061007 18.632523 7 Ag 0.090145 -0.005416 0.012758 0.057708 0.060763 0.047970 8 Ag 0.089849 -0.005440 0.012757 0.057965 0.013086 0.017427 9 Ag 0.089869 -0.005644 0.057851 0.012715 0.013068 0.056945 10 Ag 0.002829 0.075970 0.051308 0.051602 0.018042 0.013090 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004412 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000670 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000010 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090145 0.089849 0.089869 0.002829 0.055469 -0.002352 2 Ag -0.005416 -0.005440 -0.005644 0.075970 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057851 0.051308 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060763 0.013086 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047970 0.017427 0.056945 0.013090 -0.004412 -0.002534 7 Ag 18.632007 0.056657 0.017358 0.013108 -0.004469 0.002288 8 Ag 0.056657 18.632299 0.048193 0.060837 -0.004323 0.002214 9 Ag 0.017358 0.048193 18.632795 0.060843 -0.004522 -0.002545 10 Ag 0.013108 0.060837 0.060843 18.627702 -0.000587 0.000047 11 N -0.004469 -0.004323 -0.004522 -0.000587 6.325454 0.462009 12 C 0.002288 0.002214 -0.002545 0.000047 0.462009 5.281208 13 C -0.002557 -0.002540 0.002285 0.000048 0.462042 -0.197098 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043328 -0.028788 17 H 0.001951 0.001924 -0.003222 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000010 0.000000 -0.035029 -0.076328 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001941 0.000670 -0.003257 0.000010 7 Ag -0.002557 0.000664 -0.003246 -0.000635 0.001951 0.000011 8 Ag -0.002540 0.000681 -0.003282 -0.000621 0.001924 0.000009 9 Ag 0.002285 -0.000635 0.001951 0.000657 -0.003222 0.000010 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197098 0.452396 0.328396 -0.028788 0.006386 -0.076328 13 C 5.281287 -0.028779 0.006385 0.452429 0.328401 -0.076346 14 C -0.028779 5.089208 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089148 -0.050678 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050678 0.482340 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005403 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022189 7 Ag 0.023091 8 Ag 0.022461 9 Ag 0.022181 10 Ag 0.025104 11 N -0.118685 12 C -0.212092 13 C -0.212239 14 C -0.178828 15 H 0.245400 16 C -0.178799 17 H 0.245357 18 C -0.166427 19 H 0.238580 20 H 0.238573 21 H 0.242888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024429 6 Ag 0.022189 7 Ag 0.023091 8 Ag 0.022461 9 Ag 0.022181 10 Ag 0.025104 11 N -0.118685 12 C 0.033308 13 C 0.033118 14 C 0.059752 15 H 0.000000 16 C 0.059774 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0003 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8997 YY= -226.3549 ZZ= -236.6859 XY= 0.0516 XZ= 0.0300 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3747 ZZ= -21.7057 XY= 0.0516 XZ= 0.0300 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9178 YYY= 0.0405 ZZZ= 0.0563 XYY= 64.5358 XXY= 0.0004 XXZ= 0.0687 XZZ= 135.7822 YZZ= 0.0324 YYZ= 0.0085 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1985 YYYY= -2406.1743 ZZZZ= -2207.0627 XXXY= 0.9704 XXXZ= 0.1109 YYYX= -0.1763 YYYZ= -0.0373 ZZZX= -0.3075 ZZZY= -0.2147 XXYY= -2540.3516 XXZZ= -3001.1792 YYZZ= -782.6897 XXYZ= 1.2818 YYXZ= -0.0208 ZZXY= -0.1616 N-N= 3.261274501884D+03 E-N=-1.023204254807D+04 KE= 7.865514683505D+02 Exact polarizability: 707.312 -0.078 410.401 -0.053 0.070 377.532 Approx polarizability:1513.025 -0.1231091.856 -0.054 0.1821004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Nov 11 04:47:52 2008, MaxMem= 1009254400 cpu: 46.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 21 IXYZ=3 IStep= 1. Leave Link 106 at Tue Nov 11 04:47:52 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745007119 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 11 04:47:53 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 303 303 303 304. Leave Link 302 at Tue Nov 11 04:48:00 2008, MaxMem= 1009254400 cpu: 278.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 04:48:01 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 11 04:48:02 2008, MaxMem= 1009254400 cpu: 12.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 643255 IEndB= 643255 NGot=1009254400 MDV=1008720506 LenX=1008720506 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564665606 DIIS: error= 1.57D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564665606 IErMin= 1 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.06D-04 OVMax= 1.22D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 E= -1706.29564671344 Delta-E= -0.000000057382 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564671344 IErMin= 2 ErrMin= 2.42D-06 ErrMax= 2.42D-06 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.692D-01 0.107D+01 Coeff: -0.692D-01 0.107D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.44D-07 MaxDP=1.79D-05 DE=-5.74D-08 OVMax= 1.86D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.30D-07 CP: 1.00D+00 1.06D+00 E= -1706.29564671429 Delta-E= -0.000000000857 Rises=F Damp=F DIIS: error= 6.37D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564671429 IErMin= 3 ErrMin= 6.37D-07 ErrMax= 6.37D-07 EMaxC= 1.00D-01 BMatC= 4.76D-11 BMatP= 2.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-01 0.301D+00 0.725D+00 Coeff: -0.261D-01 0.301D+00 0.725D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=2.82D-06 DE=-8.57D-10 OVMax= 1.12D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.07D+00 8.22D-01 E= -1706.29564671360 Delta-E= 0.000000000692 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.29564671429 IErMin= 3 ErrMin= 6.37D-07 ErrMax= 1.00D-06 EMaxC= 1.00D-01 BMatC= 8.87D-11 BMatP= 4.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.113D+00 0.557D+00 0.342D+00 Coeff: -0.123D-01 0.113D+00 0.557D+00 0.342D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.27D-08 MaxDP=2.01D-06 DE= 6.92D-10 OVMax= 7.27D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.10D-08 CP: 1.00D+00 1.07D+00 8.94D-01 4.23D-01 E= -1706.29564671428 Delta-E= -0.000000000677 Rises=F Damp=F DIIS: error= 6.87D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -1706.29564671429 IErMin= 5 ErrMin= 6.87D-08 ErrMax= 6.87D-08 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 4.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02-0.131D-02 0.120D+00 0.132D+00 0.751D+00 Coeff: -0.101D-02-0.131D-02 0.120D+00 0.132D+00 0.751D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=4.21D-07 DE=-6.77D-10 OVMax= 1.07D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.77D-09 CP: 1.00D+00 1.07D+00 9.11D-01 4.29D-01 7.90D-01 E= -1706.29564671405 Delta-E= 0.000000000232 Rises=F Damp=F DIIS: error= 4.12D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 3 EnMin= -1706.29564671429 IErMin= 6 ErrMin= 4.12D-08 ErrMax= 4.12D-08 EMaxC= 1.00D-01 BMatC= 3.42D-13 BMatP= 1.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D-03-0.112D-01 0.130D-01 0.517D-01 0.403D+00 0.543D+00 Coeff: 0.557D-03-0.112D-01 0.130D-01 0.517D-01 0.403D+00 0.543D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.53D-09 MaxDP=1.66D-07 DE= 2.32D-10 OVMax= 3.78D-07 SCF Done: E(RB+HF-LYP) = -1706.29564671 A.U. after 6 cycles Convg = 0.5527D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514681355D+02 PE=-1.023204254317D+04 EE= 4.477920927607D+03 Leave Link 502 at Tue Nov 11 04:48:19 2008, MaxMem= 1009254400 cpu: 756.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031882D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882865D-01 Leave Link 801 at Tue Nov 11 04:48:20 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 0.00% of shell-pairs survive. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=6.59D+00 Max=9.99D+02 AX will form 21 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. LinEq1: Iter= 1 NonCon= 21 RMS=1.14D+02 Max=1.46D+04 LinEq1: Iter= 2 NonCon= 21 RMS=2.86D+02 Max=2.90D+04 LinEq1: Iter= 3 NonCon= 21 RMS=7.27D+03 Max=9.63D+05 LinEq1: Iter= 4 NonCon= 21 RMS=2.40D+04 Max=3.49D+06 LinEq1: Iter= 5 NonCon= 21 RMS=4.93D+04 Max=5.17D+06 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D+05 Max=1.35D+07 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D+05 Max=2.44D+07 LinEq1: Iter= 8 NonCon= 21 RMS=1.25D+05 Max=1.18D+07 LinEq1: Iter= 9 NonCon= 21 RMS=2.63D+05 Max=3.05D+07 LinEq1: Iter= 10 NonCon= 21 RMS=8.90D+05 Max=1.04D+08 LinEq1: Iter= 11 NonCon= 21 RMS=3.80D+06 Max=4.76D+08 LinEq1: Iter= 12 NonCon= 21 RMS=1.12D+07 Max=1.03D+09 LinEq1: Iter= 13 NonCon= 21 RMS=2.33D+07 Max=2.42D+09 LinEq1: Iter= 14 NonCon= 21 RMS=3.62D+07 Max=3.66D+09 LinEq1: Iter= 15 NonCon= 21 RMS=7.84D+07 Max=1.08D+10 LinEq1: Iter= 16 NonCon= 21 RMS=2.08D+08 Max=2.26D+10 LinEq1: Iter= 17 NonCon= 21 RMS=3.74D+08 Max=3.79D+10 LinEq1: Iter= 18 NonCon= 21 RMS=8.12D+08 Max=8.37D+10 LinEq1: Iter= 19 NonCon= 21 RMS=1.28D+09 Max=1.25D+11 LinEq1: Iter= 20 NonCon= 21 RMS=4.07D+09 Max=4.71D+11 LinEq1: Iter= 21 NonCon= 21 RMS=7.86D+09 Max=7.47D+11 LinEq1: Iter= 22 NonCon= 21 RMS=5.10D+09 Max=3.77D+11 LinEq1: Iter= 23 NonCon= 21 RMS=6.59D+09 Max=6.42D+11 LinEq1: Iter= 24 NonCon= 21 RMS=1.09D+10 Max=1.27D+12 LinEq1: Iter= 25 NonCon= 21 RMS=7.87D+09 Max=9.11D+11 LinEq1: Iter= 26 NonCon= 21 RMS=3.10D+09 Max=2.56D+11 LinEq1: Iter= 27 NonCon= 21 RMS=2.12D+09 Max=1.45D+11 LinEq1: Iter= 28 NonCon= 21 RMS=2.02D+09 Max=1.23D+11 LinEq1: Iter= 29 NonCon= 19 RMS=2.09D+09 Max=2.88D+11 LinEq1: Iter= 30 NonCon= 19 RMS=2.10D+09 Max=2.06D+11 LinEq1: Iter= 31 NonCon= 19 RMS=2.36D+09 Max=1.52D+11 LinEq1: Iter= 32 NonCon= 18 RMS=1.47D+09 Max=9.19D+10 LinEq1: Iter= 33 NonCon= 18 RMS=1.15D+09 Max=7.64D+10 LinEq1: Iter= 34 NonCon= 18 RMS=1.14D+09 Max=8.89D+10 LinEq1: Iter= 35 NonCon= 18 RMS=7.16D+08 Max=7.38D+10 LinEq1: Iter= 36 NonCon= 18 RMS=9.40D+08 Max=9.46D+10 LinEq1: Iter= 37 NonCon= 18 RMS=7.80D+08 Max=5.79D+10 LinEq1: Iter= 38 NonCon= 18 RMS=2.93D+08 Max=1.85D+10 LinEq1: Iter= 39 NonCon= 18 RMS=2.23D+08 Max=2.20D+10 LinEq1: Iter= 40 NonCon= 18 RMS=2.48D+08 Max=2.80D+10 LinEq1: Iter= 41 NonCon= 18 RMS=1.95D+08 Max=2.03D+10 LinEq1: Iter= 42 NonCon= 18 RMS=1.55D+08 Max=1.27D+10 LinEq1: Iter= 43 NonCon= 18 RMS=9.76D+07 Max=6.14D+09 LinEq1: Iter= 44 NonCon= 18 RMS=5.87D+07 Max=6.69D+09 LinEq1: Iter= 45 NonCon= 18 RMS=4.97D+07 Max=3.86D+09 LinEq1: Iter= 46 NonCon= 18 RMS=2.72D+07 Max=2.69D+09 LinEq1: Iter= 47 NonCon= 18 RMS=2.02D+07 Max=1.99D+09 LinEq1: Iter= 48 NonCon= 18 RMS=1.44D+07 Max=1.25D+09 LinEq1: Iter= 49 NonCon= 16 RMS=1.15D+07 Max=1.25D+09 LinEq1: Iter= 50 NonCon= 15 RMS=7.11D+06 Max=5.14D+08 LinEq1: Iter= 51 NonCon= 15 RMS=6.86D+06 Max=4.11D+08 LinEq1: Iter= 52 NonCon= 15 RMS=5.00D+06 Max=3.13D+08 LinEq1: Iter= 53 NonCon= 14 RMS=2.86D+06 Max=3.83D+08 LinEq1: Iter= 54 NonCon= 12 RMS=2.21D+06 Max=1.17D+08 LinEq1: Iter= 55 NonCon= 12 RMS=1.29D+06 Max=7.71D+07 LinEq1: Iter= 56 NonCon= 12 RMS=8.53D+05 Max=4.86D+07 LinEq1: Iter= 57 NonCon= 11 RMS=4.86D+05 Max=2.17D+07 LinEq1: Iter= 58 NonCon= 11 RMS=3.18D+05 Max=1.49D+07 LinEq1: Iter= 59 NonCon= 10 RMS=1.39D+05 Max=8.88D+06 LinEq1: Iter= 60 NonCon= 9 RMS=1.22D+05 Max=7.44D+06 LinEq1: Iter= 61 NonCon= 9 RMS=6.68D+04 Max=2.98D+06 LinEq1: Iter= 62 NonCon= 9 RMS=4.70D+04 Max=2.22D+06 LinEq1: Iter= 63 NonCon= 9 RMS=2.98D+04 Max=2.14D+06 LinEq1: Iter= 64 NonCon= 9 RMS=2.68D+04 Max=1.40D+06 LinEq1: Iter= 65 NonCon= 9 RMS=1.66D+04 Max=2.11D+06 LinEq1: Iter= 66 NonCon= 9 RMS=1.00D+04 Max=6.58D+05 LinEq1: Iter= 67 NonCon= 9 RMS=8.17D+03 Max=4.17D+05 LinEq1: Iter= 68 NonCon= 9 RMS=5.16D+03 Max=3.13D+05 LinEq1: Iter= 69 NonCon= 9 RMS=3.14D+03 Max=2.53D+05 LinEq1: Iter= 70 NonCon= 9 RMS=2.21D+03 Max=1.12D+05 LinEq1: Iter= 71 NonCon= 9 RMS=9.38D+02 Max=5.65D+04 LinEq1: Iter= 72 NonCon= 9 RMS=4.65D+02 Max=5.29D+04 LinEq1: Iter= 73 NonCon= 9 RMS=2.46D+02 Max=2.19D+04 LinEq1: Iter= 74 NonCon= 9 RMS=8.56D+01 Max=5.01D+03 LinEq1: Iter= 75 NonCon= 9 RMS=2.52D+01 Max=1.80D+03 LinEq1: Iter= 76 NonCon= 9 RMS=9.02D+00 Max=7.45D+02 LinEq1: Iter= 77 NonCon= 9 RMS=3.42D+00 Max=2.00D+02 LinEq1: Iter= 78 NonCon= 9 RMS=1.59D+00 Max=1.04D+02 LinEq1: Iter= 79 NonCon= 9 RMS=7.38D-01 Max=3.82D+01 LinEq1: Iter= 80 NonCon= 9 RMS=2.79D-01 Max=1.75D+01 LinEq1: Iter= 81 NonCon= 9 RMS=1.54D-01 Max=8.30D+00 LinEq1: Iter= 82 NonCon= 9 RMS=4.53D-02 Max=2.79D+00 LinEq1: Iter= 83 NonCon= 9 RMS=1.61D-02 Max=1.35D+00 LinEq1: Iter= 84 NonCon= 9 RMS=9.35D-03 Max=8.99D-01 LinEq1: Iter= 85 NonCon= 6 RMS=3.14D-03 Max=2.85D-01 LinEq1: Iter= 86 NonCon= 6 RMS=8.13D-04 Max=5.98D-02 LinEq1: Iter= 87 NonCon= 6 RMS=2.68D-04 Max=3.15D-02 LinEq1: Iter= 88 NonCon= 6 RMS=9.33D-05 Max=5.58D-03 LinEq1: Iter= 89 NonCon= 6 RMS=2.55D-05 Max=1.62D-03 LinEq1: Iter= 90 NonCon= 6 RMS=1.02D-05 Max=5.47D-04 LinEq1: Iter= 91 NonCon= 6 RMS=4.04D-06 Max=2.95D-04 LinEq1: Iter= 92 NonCon= 6 RMS=1.34D-06 Max=7.67D-05 LinEq1: Iter= 93 NonCon= 6 RMS=6.86D-07 Max=4.33D-05 LinEq1: Iter= 94 NonCon= 6 RMS=2.91D-07 Max=1.30D-05 LinEq1: Iter= 95 NonCon= 6 RMS=9.89D-08 Max=4.70D-06 LinEq1: Iter= 96 NonCon= 6 RMS=5.76D-08 Max=3.02D-06 LinEq1: Iter= 97 NonCon= 5 RMS=1.59D-08 Max=1.00D-06 LinEq1: Iter= 98 NonCon= 3 RMS=6.26D-09 Max=4.17D-07 LinEq1: Iter= 99 NonCon= 2 RMS=3.38D-09 Max=2.13D-07 LinEq1: Iter=100 NonCon= 0 RMS=1.06D-09 Max=5.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 100 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.707312D+03 2 -0.782545D-01 0.410401D+03 3 -0.503425D-01 0.697668D-01 0.377532D+03 Isotropic polarizability for W= 0.000000 498.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.853853D+03 2 -0.117219D+00 0.452902D+03 3 -0.667580D-01 0.663723D-01 0.419280D+03 Isotropic polarizability for W= 0.058042 575.34 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.979652D+03 2 -0.157210D+00 0.483354D+03 3 -0.952942D-01 0.629724D-01 0.449304D+03 Isotropic polarizability for W= 0.072323 637.44 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.152158D+04 2 -0.510747D+00 0.541494D+03 3 -0.341752D+00 0.518062D-01 0.506883D+03 Isotropic polarizability for W= 0.088645 856.65 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 -0.268006D+05 2 0.109633D+02 0.860937D+03 3 0.631188D+01 0.796809D-01 0.818722D+03 Isotropic polarizability for W= 0.123144 -8373.64 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 -0.196196D+03 2 0.259987D+01 0.252300D+04 3 0.117067D+01 0.683434D+00 0.191396D+04 Isotropic polarizability for W= 0.140195 1413.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 -0.644937D+03 2 0.263111D+01 -0.138734D+04 3 0.161293D-01 -0.141174D+01 -0.512976D+03 Isotropic polarizability for W= 0.154452 -848.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707312D+03-0.782545D-01-0.503425D-01 2-0.782545D-01 0.410401D+03 0.697668D-01 3-0.503425D-01 0.697668D-01 0.377532D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03-0.117219D+00-0.667580D-01 2-0.117219D+00 0.452902D+03 0.663723D-01 3-0.667580D-01 0.663723D-01 0.419280D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979652D+03-0.157210D+00-0.952942D-01 2-0.157210D+00 0.483354D+03 0.629724D-01 3-0.952942D-01 0.629724D-01 0.449304D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04-0.510747D+00-0.341752D+00 2-0.510747D+00 0.541494D+03 0.518062D-01 3-0.341752D+00 0.518062D-01 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268006D+05 0.109633D+02 0.631188D+01 2 0.109633D+02 0.860937D+03 0.796809D-01 3 0.631188D+01 0.796809D-01 0.818722D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196196D+03 0.259987D+01 0.117067D+01 2 0.259987D+01 0.252300D+04 0.683434D+00 3 0.117067D+01 0.683434D+00 0.191396D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644937D+03 0.263111D+01 0.161293D-01 2 0.263111D+01-0.138734D+04-0.141174D+01 3 0.161293D-01-0.141174D+01-0.512976D+03 Leave Link 1002 at Tue Nov 11 06:00:07 2008, MaxMem= 1009254400 cpu: 209722.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67470 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002794 0.089883 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075602 -0.005519 3 Ag -0.001491 0.086089 18.628682 0.016833 0.051500 0.057888 4 Ag -0.001594 0.085710 0.016833 18.629524 0.051900 0.012732 5 Ag 0.002794 0.075602 0.051500 0.051900 18.628241 0.061007 6 Ag 0.089883 -0.005519 0.057888 0.012732 0.061007 18.632524 7 Ag 0.090146 -0.005417 0.012758 0.057708 0.060763 0.047971 8 Ag 0.089847 -0.005439 0.012757 0.057965 0.013086 0.017427 9 Ag 0.089868 -0.005643 0.057851 0.012715 0.013068 0.056945 10 Ag 0.002828 0.075971 0.051309 0.051602 0.018042 0.013090 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004412 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001940 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090146 0.089847 0.089868 0.002828 0.055469 -0.002352 2 Ag -0.005417 -0.005439 -0.005643 0.075971 0.000022 0.000002 3 Ag 0.012758 0.012757 0.057851 0.051309 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060763 0.013086 0.013068 0.018042 -0.000586 0.000049 6 Ag 0.047971 0.017427 0.056945 0.013090 -0.004412 -0.002534 7 Ag 18.632008 0.056657 0.017358 0.013107 -0.004469 0.002287 8 Ag 0.056657 18.632299 0.048192 0.060837 -0.004323 0.002214 9 Ag 0.017358 0.048192 18.632794 0.060843 -0.004522 -0.002545 10 Ag 0.013107 0.060837 0.060843 18.627703 -0.000587 0.000047 11 N -0.004469 -0.004323 -0.004522 -0.000587 6.325454 0.462009 12 C 0.002287 0.002214 -0.002545 0.000047 0.462009 5.281208 13 C -0.002557 -0.002539 0.002285 0.000048 0.462042 -0.197098 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043328 -0.028788 17 H 0.001950 0.001924 -0.003221 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076327 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001940 0.000671 -0.003257 0.000009 7 Ag -0.002557 0.000664 -0.003246 -0.000635 0.001950 0.000011 8 Ag -0.002539 0.000681 -0.003282 -0.000621 0.001924 0.000009 9 Ag 0.002285 -0.000635 0.001951 0.000657 -0.003221 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197098 0.452396 0.328396 -0.028788 0.006386 -0.076327 13 C 5.281287 -0.028779 0.006385 0.452429 0.328401 -0.076346 14 C -0.028779 5.089208 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089149 -0.050679 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050679 0.482340 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005403 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473490 -0.001647 21 H -0.001647 -0.001647 0.476902 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024430 6 Ag 0.022188 7 Ag 0.023090 8 Ag 0.022462 9 Ag 0.022183 10 Ag 0.025104 11 N -0.118685 12 C -0.212092 13 C -0.212239 14 C -0.178828 15 H 0.245400 16 C -0.178799 17 H 0.245357 18 C -0.166427 19 H 0.238580 20 H 0.238573 21 H 0.242888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024983 5 Ag 0.024430 6 Ag 0.022188 7 Ag 0.023090 8 Ag 0.022462 9 Ag 0.022183 10 Ag 0.025104 11 N -0.118685 12 C 0.033308 13 C 0.033118 14 C 0.059752 15 H 0.000000 16 C 0.059774 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12542.9257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6226 Y= -0.0018 Z= -0.0017 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8997 YY= -226.3549 ZZ= -236.6858 XY= 0.0516 XZ= 0.0450 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0805 YY= -11.3747 ZZ= -21.7057 XY= 0.0516 XZ= 0.0450 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9177 YYY= 0.0405 ZZZ= 0.0603 XYY= 64.5358 XXY= 0.0004 XXZ= -0.0789 XZZ= 135.7821 YZZ= 0.0324 YYZ= 0.0106 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10467.1990 YYYY= -2406.1743 ZZZZ= -2207.0628 XXXY= 0.9699 XXXZ= 1.5340 YYYX= -0.1763 YYYZ= -0.0374 ZZZX= -0.3403 ZZZY= -0.2147 XXYY= -2540.3516 XXZZ= -3001.1789 YYZZ= -782.6897 XXYZ= 1.2822 YYXZ= -0.0375 ZZXY= -0.1616 N-N= 3.261274500712D+03 E-N=-1.023204254556D+04 KE= 7.865514681355D+02 Exact polarizability: 707.312 -0.078 410.401 -0.050 0.070 377.532 Approx polarizability:1513.025 -0.1231091.856 -0.054 0.1821004.304 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Nov 11 06:00:09 2008, MaxMem= 1009254400 cpu: 46.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 63 NFrqRd= 7 LFDDif= 63 NDeriv= 63 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 21 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole derivatives IMax= 1 EMax= 3.22D-03 At end of d2Numr Frequency-dependent properties on file 722 Mask= 1 NFrqRd= 7 NDeriv= 63 LenFil= 3978: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) derivatives, frequency 1 0.000000: 1 2 3 4 5 1-0.568364D+02 0.713025D-02 0.725254D-02-0.100846D+00-0.191091D+02 2 0.713025D-02-0.768046D+01-0.977760D-05-0.191091D+02 0.251402D-01 3 0.725254D-02-0.977760D-05-0.844943D+01-0.594808D-02 0.642132D-02 6 7 8 9 10 1-0.594808D-02 0.466211D-01-0.574176D-02-0.187315D+02 0.546429D+02 2 0.642132D-02-0.574176D-02-0.112004D-01 0.870943D-02 0.166864D-01 3-0.113741D-01-0.187315D+02 0.870943D-02 0.167201D-01 0.124765D-01 11 12 13 14 15 1 0.166864D-01 0.124765D-01 0.106651D+00 0.206427D+02 0.466700D-02 2 0.317000D+01-0.477998D-03 0.206427D+02-0.296123D-01-0.122264D-01 3-0.477998D-03 0.317364D+01 0.466700D-02-0.122264D-01-0.286057D-02 16 17 18 19 20 1 0.426553D-01 0.427280D-02 0.199338D+02 0.100710D+02-0.557764D+01 2 0.427280D-02 0.340180D-03-0.170360D-01-0.557764D+01 0.830456D+01 3 0.199338D+02-0.170360D-01-0.204528D-01 0.313051D-02-0.904269D-02 21 22 23 24 25 1 0.313051D-02-0.414466D+01 0.829121D+01-0.228999D-01-0.632152D-03 2-0.904269D-02 0.829121D+01-0.202237D+02 0.376639D-01-0.162019D-01 3 0.227678D+01-0.228999D-01 0.376639D-01-0.279169D+01 0.359256D+00 26 27 28 29 30 1-0.162019D-01 0.359256D+00 0.101206D+02 0.554088D+01-0.971202D-02 2 0.364432D-01-0.232440D+01 0.554088D+01 0.830032D+01-0.175991D-01 3-0.232440D+01 0.151693D-01-0.971202D-02-0.175991D-01 0.226354D+01 31 32 33 34 35 1 0.405019D+01 0.831159D+01-0.130877D-01-0.109651D-01-0.171647D-01 2 0.831159D+01 0.202581D+02-0.291731D-01-0.171647D-01-0.325213D-01 3-0.130877D-01-0.291731D-01 0.279221D+01 0.354980D+00 0.233027D+01 36 37 38 39 40 1 0.354980D+00 0.100991D+02 0.116480D-01 0.512747D+01-0.674158D-02 2 0.233027D+01 0.116480D-01 0.215615D+01 0.732181D-02 0.260741D+00 3-0.179121D-01 0.512747D+01 0.732181D-02 0.832627D+01 0.185488D-01 41 42 43 44 45 1 0.260741D+00 0.185488D-01 0.385708D+01 0.231350D-01 0.850384D+01 2 0.128378D-01 0.235169D+01 0.231350D-01 0.275284D+01 0.376864D-01 3 0.235169D+01 0.356041D-01 0.850384D+01 0.376864D-01 0.205503D+02 46 47 48 49 50 1-0.983352D+01-0.543003D+01 0.561651D+01-0.821700D+01-0.405408D+01 2-0.543003D+01-0.484021D+01 0.342831D+01-0.405408D+01-0.100156D+02 3 0.561651D+01 0.342831D+01-0.516549D+01 0.297170D+01 0.613279D+01 51 52 53 54 55 1 0.297170D+01 0.859672D+01 0.281940D+01-0.409912D+01-0.971660D+01 2 0.613279D+01 0.281940D+01 0.658332D+01-0.606829D+01 0.548074D+01 3-0.660065D+01-0.409912D+01-0.606829D+01 0.104092D+02 0.562018D+01 56 57 58 59 60 1 0.548074D+01 0.562018D+01 0.832070D+01-0.408854D+01-0.296654D+01 2-0.489518D+01-0.342479D+01-0.408854D+01 0.100738D+02 0.613425D+01 3-0.342479D+01-0.513466D+01-0.296654D+01 0.613425D+01 0.658734D+01 61 62 63 64 65 1 0.861685D+01-0.281106D+01-0.407042D+01-0.979386D+01 0.543545D+01 2-0.281106D+01 0.657948D+01 0.605035D+01 0.543545D+01-0.486562D+01 3-0.407042D+01 0.605035D+01 0.103189D+02-0.562466D+01 0.342819D+01 66 67 68 69 70 1-0.562466D+01 0.825943D+01-0.406503D+01 0.297281D+01-0.860510D+01 2 0.342819D+01-0.406503D+01 0.100046D+02-0.612997D+01 0.281501D+01 3-0.514789D+01 0.297281D+01-0.612997D+01 0.660979D+01-0.409116D+01 71 72 73 74 75 1 0.281501D+01-0.409116D+01-0.988514D+01-0.543560D+01-0.557569D+01 2-0.657281D+01 0.607044D+01-0.543560D+01-0.487136D+01-0.342683D+01 3 0.607044D+01-0.104191D+02-0.557569D+01-0.342683D+01-0.511823D+01 76 77 78 79 80 1-0.822998D+01-0.407516D+01-0.297825D+01-0.851830D+01-0.282313D+01 2-0.407516D+01-0.100840D+02-0.614252D+01-0.282313D+01-0.658841D+01 3-0.297825D+01-0.614252D+01-0.659338D+01-0.406280D+01-0.605793D+01 81 82 83 84 85 1-0.406280D+01 0.101046D+02-0.198531D-01-0.515378D+01-0.284953D-01 2-0.605793D+01-0.198531D-01 0.216479D+01 0.184411D-01 0.266558D+00 3-0.103296D+02-0.515378D+01 0.184411D-01 0.832939D+01 0.169534D-01 86 87 88 89 90 1 0.266558D+00 0.169534D-01-0.390843D+01 0.103957D-01 0.848792D+01 2-0.164696D-01-0.234671D+01 0.103957D-01-0.275323D+01-0.267944D-01 3-0.234671D+01-0.302397D-01 0.848792D+01-0.267944D-01-0.205212D+02 91 92 93 94 95 1 0.275144D+02-0.174405D-01-0.256044D-01 0.225015D-01-0.738764D+00 2-0.174405D-01 0.326283D+01-0.552726D-02-0.738764D+00-0.140132D-03 3-0.256044D-01-0.552726D-02 0.507950D+01-0.296918D-01-0.127082D-02 96 97 98 99 100 1-0.296918D-01-0.260479D+00-0.299671D-01 0.106023D+02-0.119384D+02 2-0.127082D-02-0.299671D-01 0.101634D-01-0.595126D-04-0.804579D+00 3 0.450976D-02 0.106023D+02-0.595126D-04 0.377578D-02 0.571856D-03 101 102 103 104 105 1-0.804579D+00 0.571856D-03 0.702780D+01 0.382285D+01-0.155929D-02 2 0.282998D+01 0.689564D-02 0.382285D+01 0.210254D+01-0.354649D-02 3 0.689564D-02-0.133218D-02-0.155929D-02-0.354649D-02 0.244554D+01 106 107 108 109 110 1 0.666703D-01 0.727702D-02 0.256243D+01-0.118867D+02 0.798859D+00 2 0.727702D-02-0.156052D-02 0.111615D+01 0.798859D+00 0.282889D+01 3 0.256243D+01 0.111615D+01 0.118658D-01 0.468461D-02 0.724220D-02 111 112 113 114 115 1 0.468461D-02-0.705383D+01 0.383062D+01 0.634450D-02 0.163123D-01 2 0.724220D-02 0.383062D+01-0.209745D+01 0.454664D-02 0.205870D-02 3 0.415802D-03 0.634450D-02 0.454664D-02-0.244549D+01 0.256003D+01 116 117 118 119 120 1 0.205870D-02 0.256003D+01 0.102479D+02-0.112717D+01-0.777994D-02 2-0.170187D-02-0.111723D+01-0.112717D+01-0.845655D+00-0.198403D-02 3-0.111723D+01-0.157712D-01-0.777994D-02-0.198403D-02 0.124967D+00 121 122 123 124 125 1 0.113027D+01 0.277025D+00 0.121436D-01 0.658439D-01 0.144656D-01 2 0.277025D+00-0.102249D+00-0.100688D-01 0.144656D-01-0.240007D-01 3 0.121436D-01-0.100688D-01-0.387236D+00-0.377564D+01 0.389490D+01 126 127 128 129 130 1-0.377564D+01 0.103141D+02-0.855399D+00 0.162101D-03 0.463781D+01 2 0.389490D+01-0.855399D+00 0.116690D+01 0.580939D-02 0.830582D+00 3 0.185807D-01 0.162101D-03 0.580939D-02-0.654496D+00 0.779376D-02 131 132 133 134 135 1 0.830582D+00 0.779376D-02 0.116942D-02 0.416676D-03-0.141622D+01 2 0.548496D+01 0.113093D-01 0.416676D-03 0.117699D-01 0.105333D+01 3 0.113093D-01 0.392296D+00-0.141622D+01 0.105333D+01 0.637465D-02 136 137 138 139 140 1 0.102294D+02 0.112816D+01-0.158575D-02-0.114624D+01 0.265637D+00 2 0.112816D+01-0.843474D+00-0.285826D-02 0.265637D+00 0.972319D-01 3-0.158575D-02-0.285826D-02 0.125280D+00 0.109626D-01 0.101709D-01 141 142 143 144 145 1 0.109626D-01 0.625346D-01 0.784185D-02-0.377767D+01 0.102772D+02 2 0.101709D-01 0.784185D-02 0.197896D-01-0.389667D+01 0.856612D+00 3 0.387853D+00-0.377767D+01-0.389667D+01-0.220222D-01 0.824512D-02 146 147 148 149 150 1 0.856612D+00 0.824512D-02-0.462050D+01 0.829528D+00 0.615268D-02 2 0.116809D+01 0.610024D-02 0.829528D+00-0.548336D+01-0.114254D-01 3 0.610024D-02-0.652150D+00 0.615268D-02-0.114254D-01-0.394013D+00 151 152 153 154 155 1-0.387719D-01 0.963727D-02-0.140777D+01-0.121256D+02-0.329055D-02 2 0.963727D-02-0.941432D-02-0.105163D+01-0.329055D-02-0.134091D+01 3-0.140777D+01-0.105163D+01-0.507196D-02 0.273222D-02-0.475949D-02 156 157 158 159 160 1 0.273222D-02-0.714643D-02 0.178016D+01 0.208039D-01 0.203656D-01 2-0.475949D-02 0.178016D+01 0.114031D-02-0.713934D-03 0.196299D-01 3 0.455755D+00 0.208039D-01-0.713934D-03 0.318394D-03-0.616134D+01 161 162 163 164 165 1 0.196299D-01-0.616134D+01-0.656514D+01 0.373243D+01 0.849326D-02 2 0.110682D-03-0.170314D-02 0.373243D+01-0.234053D+01-0.633688D-02 3-0.170314D-02-0.291774D-03 0.849326D-02-0.633688D-02 0.236996D+00 166 167 168 169 170 1 0.856433D+01-0.591331D+01-0.134504D-01-0.677956D-02-0.136647D-01 2-0.591331D+01 0.729036D+01 0.175175D-01-0.136647D-01 0.183076D-01 3-0.134504D-01 0.175175D-01 0.312908D+00-0.476152D+00 0.322323D+00 171 172 173 174 175 1-0.476152D+00-0.655659D+01-0.373314D+01-0.114743D-01-0.855742D+01 2 0.322323D+00-0.373314D+01-0.234043D+01-0.728855D-02-0.591491D+01 3 0.297507D-02-0.114743D-01-0.728855D-02 0.237538D+00-0.157663D-01 176 177 178 179 180 1-0.591491D+01-0.157663D-01-0.512546D-01-0.143569D-01-0.477178D+00 2-0.729836D+01-0.186869D-01-0.143569D-01-0.178736D-01-0.322358D+00 3-0.186869D-01-0.312763D+00-0.477178D+00-0.322358D+00-0.232753D-02 181 182 183 184 185 1-0.184538D+02-0.469820D-02-0.174207D-02-0.992153D-02-0.147959D+01 2-0.469820D-02-0.493942D+00-0.771807D-03-0.147959D+01-0.228895D-02 3-0.174207D-02-0.771807D-03-0.304441D+00-0.163223D-02-0.640656D-04 186 187 188 189 1-0.163223D-02 0.796111D-02-0.171377D-02-0.803566D+00 2-0.640656D-04-0.171377D-02 0.215442D-03-0.114099D-03 3-0.689733D-03-0.803566D+00-0.114099D-03-0.160102D-03 Property number 1 -- Alpha(-w,w) derivatives, frequency 2 0.058042: 1 2 3 4 5 1-0.898490D+02 0.253899D-01 0.325571D-01-0.213068D+00-0.286548D+02 2 0.253899D-01-0.997165D+01 0.170198D-03-0.286548D+02 0.284681D-01 3 0.325571D-01 0.170198D-03-0.106570D+02-0.142118D-01 0.190076D-01 6 7 8 9 10 1-0.142118D-01-0.633399D+00-0.179509D-01-0.251280D+02 0.902745D+02 2 0.190076D-01-0.179509D-01-0.111948D-01 0.249865D-01 0.169995D-01 3-0.941391D-02-0.251280D+02 0.249865D-01 0.201925D-01 0.115596D-01 11 12 13 14 15 1 0.169995D-01 0.115596D-01 0.175643D+00 0.291138D+02 0.505493D-02 2 0.339682D+01-0.248154D-03 0.291138D+02-0.382345D-01-0.142841D-01 3-0.248154D-03 0.343881D+01 0.505493D-02-0.142841D-01 0.317833D-02 16 17 18 19 20 1 0.305332D+00 0.570369D-02 0.269855D+02 0.108951D+02-0.483556D+01 2 0.570369D-02 0.530620D-02-0.199948D-01-0.483556D+01 0.112674D+02 3 0.269855D+02-0.199948D-01-0.271745D-01 0.832867D-02-0.187879D-01 21 22 23 24 25 1 0.832867D-02-0.208464D+01 0.104479D+02-0.308169D-01-0.350485D-01 2-0.187879D-01 0.104479D+02-0.253027D+02 0.502901D-01-0.237730D-01 3 0.296621D+01-0.308169D-01 0.502901D-01-0.332114D+01 0.128926D+01 26 27 28 29 30 1-0.237730D-01 0.128926D+01 0.110523D+02 0.478524D+01-0.893483D-02 2 0.462527D-01-0.255662D+01 0.478524D+01 0.112559D+02-0.182532D-01 3-0.255662D+01 0.211729D-01-0.893483D-02-0.182532D-01 0.296639D+01 31 32 33 34 35 1 0.192315D+01 0.104685D+02-0.124273D-01-0.592372D-01-0.154871D-01 2 0.104685D+02 0.253400D+02-0.359292D-01-0.154871D-01-0.417450D-01 3-0.124273D-01-0.359292D-01 0.332040D+01 0.129345D+01 0.255633D+01 36 37 38 39 40 1 0.129345D+01 0.112992D+02 0.100760D-01 0.387968D+01-0.262651D-01 2 0.255633D+01 0.100760D-01 0.274374D+01 0.177815D-01 0.104592D+01 3-0.165284D-01 0.387968D+01 0.177815D-01 0.111996D+02 0.259214D-01 41 42 43 44 45 1 0.104592D+01 0.259214D-01 0.174986D+01 0.297161D-01 0.109949D+02 2 0.200257D-01 0.259373D+01 0.297161D-01 0.334300D+01 0.504593D-01 3 0.259373D+01 0.463856D-01 0.109949D+02 0.504593D-01 0.257356D+02 46 47 48 49 50 1-0.120980D+02-0.895953D+01 0.885277D+01-0.178789D+02-0.568105D+01 2-0.895953D+01-0.659777D+01 0.431138D+01-0.568105D+01-0.117534D+02 3 0.885277D+01 0.431138D+01-0.696709D+01 0.428496D+01 0.785900D+01 51 52 53 54 55 1 0.428496D+01 0.181691D+02 0.392332D+01-0.571450D+01-0.119213D+02 2 0.785900D+01 0.392332D+01 0.849158D+01-0.778909D+01 0.903241D+01 3-0.851324D+01-0.571450D+01-0.778909D+01 0.122805D+02 0.884760D+01 56 57 58 59 60 1 0.903241D+01 0.884760D+01 0.180964D+02-0.572786D+01-0.428416D+01 2-0.665431D+01-0.432235D+01-0.572786D+01 0.118252D+02 0.786013D+01 3-0.432235D+01-0.693475D+01-0.428416D+01 0.786013D+01 0.848577D+01 61 62 63 64 65 1 0.182068D+02-0.392626D+01-0.568579D+01-0.121285D+02 0.896000D+01 2-0.392626D+01 0.848763D+01 0.775476D+01 0.896000D+01-0.661319D+01 3-0.568579D+01 0.775476D+01 0.121624D+02-0.886397D+01 0.431449D+01 66 67 68 69 70 1-0.886397D+01 0.178727D+02-0.568492D+01 0.427774D+01-0.181702D+02 2 0.431449D+01-0.568492D+01 0.117388D+02-0.785501D+01 0.392771D+01 3-0.695929D+01 0.427774D+01-0.785501D+01 0.852280D+01-0.571658D+01 71 72 73 74 75 1 0.392771D+01-0.571658D+01-0.122584D+02-0.898230D+01-0.880819D+01 2-0.847894D+01 0.779056D+01-0.898230D+01-0.663260D+01-0.429723D+01 3 0.779056D+01-0.122936D+02-0.880819D+01-0.429723D+01-0.691548D+01 76 77 78 79 80 1-0.178532D+02-0.571040D+01-0.427817D+01-0.180244D+02-0.392378D+01 2-0.571040D+01-0.118419D+02-0.787808D+01-0.392378D+01-0.850461D+01 3-0.427817D+01-0.787808D+01-0.850007D+01-0.567295D+01-0.777305D+01 81 82 83 84 85 1-0.567295D+01 0.110454D+02-0.908154D-02-0.390819D+01-0.156637D-01 2-0.777305D+01-0.908154D-02 0.274306D+01 0.169307D-01 0.104285D+01 3-0.121790D+02-0.390819D+01 0.169307D-01 0.112073D+02 0.159547D-01 86 87 88 89 90 1 0.104285D+01 0.159547D-01-0.193622D+01 0.828922D-02 0.109765D+02 2-0.128172D-01-0.259318D+01 0.828922D-02-0.334469D+01-0.319684D-01 3-0.259318D+01-0.403223D-01 0.109765D+02-0.319684D-01-0.257008D+02 91 92 93 94 95 1 0.349390D+02-0.275687D-01-0.488861D-01 0.465077D-01-0.250514D+00 2-0.275687D-01 0.523387D+01-0.539798D-02-0.250514D+00 0.293750D-02 3-0.488861D-01-0.539798D-02 0.675017D+01-0.201890D-01-0.589094D-02 96 97 98 99 100 1-0.201890D-01 0.889967D+00-0.193669D-01 0.965002D+01-0.186100D+02 2-0.589094D-02-0.193669D-01 0.133969D-01-0.511301D-02-0.683115D+00 3-0.422758D-02 0.965002D+01-0.511301D-02 0.196002D-02 0.512151D-02 101 102 103 104 105 1-0.683115D+00 0.512151D-02 0.739639D+01 0.498990D+01-0.266672D-01 2 0.291943D+01 0.748395D-02 0.498990D+01 0.299599D+01-0.124485D-02 3 0.748395D-02 0.121606D+00-0.266672D-01-0.124485D-02 0.310210D+01 106 107 108 109 110 1-0.130700D+00 0.576475D-02 0.405181D+01-0.185197D+02 0.680373D+00 2 0.576475D-02 0.756050D-03 0.964993D+00 0.680373D+00 0.291927D+01 3 0.405181D+01 0.964993D+00 0.130703D-01 0.760455D-02 0.676527D-02 111 112 113 114 115 1 0.760455D-02-0.744372D+01 0.499809D+01 0.235052D-01-0.227115D+00 2 0.676527D-02 0.499809D+01-0.299394D+01 0.487670D-02 0.875960D-03 3 0.123999D+00 0.235052D-01 0.487670D-02-0.309185D+01 0.406669D+01 116 117 118 119 120 1 0.875960D-03 0.406669D+01 0.163021D+02-0.138447D+01-0.231424D-01 2-0.585622D-02-0.966954D+00-0.138447D+01-0.721919D+00-0.290592D-02 3-0.966954D+00-0.166162D-01-0.231424D-01-0.290592D-02 0.428333D+00 121 122 123 124 125 1 0.237838D+00 0.135345D+01 0.173938D-02-0.219513D+00 0.648470D-02 2 0.135345D+01-0.187676D+00-0.122915D-01 0.648470D-02-0.258511D-01 3 0.173938D-02-0.122915D-01-0.289711D+00-0.320307D+01 0.407796D+01 126 127 128 129 130 1-0.320307D+01 0.134397D+02-0.224339D+01 0.135397D-02 0.697486D+01 2 0.407796D+01-0.224339D+01 0.102740D+01 0.677810D-02 0.219401D+00 3 0.202555D-01 0.135397D-02 0.677810D-02-0.100147D+01 0.775290D-02 131 132 133 134 135 1 0.219401D+00 0.775290D-02 0.151319D+00 0.325671D-02-0.278718D+01 2 0.550798D+01 0.107900D-01 0.325671D-02 0.115711D-01 0.118267D+01 3 0.107900D-01 0.429450D+00-0.278718D+01 0.118267D+01 0.712200D-02 136 137 138 139 140 1 0.162770D+02 0.138221D+01-0.176538D-01-0.258417D+00 0.133626D+01 2 0.138221D+01-0.719096D+00-0.373628D-02 0.133626D+01 0.181092D+00 3-0.176538D-01-0.373628D-02 0.432084D+00 0.282178D-01 0.104406D-01 141 142 143 144 145 1 0.282178D-01-0.195159D+00 0.148773D-01-0.321618D+01 0.133931D+02 2 0.104406D-01 0.148773D-01 0.212504D-01-0.407767D+01 0.224206D+01 3 0.284706D+00-0.321618D+01-0.407767D+01-0.230021D-01 0.177442D-01 146 147 148 149 150 1 0.224206D+01 0.177442D-01-0.694656D+01 0.221967D+00 0.107868D-01 2 0.102658D+01 0.679454D-02 0.221967D+00-0.550440D+01-0.112876D-01 3 0.679454D-02-0.998099D+00 0.107868D-01-0.112876D-01-0.431740D+00 151 152 153 154 155 1 0.777855D-01 0.125029D-01-0.277042D+01-0.163345D+02-0.375775D-02 2 0.125029D-01-0.909082D-02-0.118044D+01-0.375775D-02-0.172159D+01 3-0.277042D+01-0.118044D+01-0.550959D-02 0.223205D-01-0.515067D-02 156 157 158 159 160 1 0.223205D-01-0.617766D-02 0.143732D+01 0.173238D-01-0.100241D+00 2-0.515067D-02 0.143732D+01 0.149219D-02 0.164337D-03 0.174189D-01 3 0.351833D+00 0.173238D-01 0.164337D-03 0.522255D-02-0.647401D+01 161 162 163 164 165 1 0.174189D-01-0.647401D+01-0.786021D+01 0.395849D+01 0.794958D-02 2 0.669691D-03-0.122388D-02 0.395849D+01-0.224715D+01-0.632754D-02 3-0.122388D-02-0.101627D-02 0.794958D-02-0.632754D-02 0.348804D+00 166 167 168 169 170 1 0.115682D+02-0.678003D+01-0.150623D-01 0.137544D+00-0.101304D-01 2-0.678003D+01 0.734838D+01 0.178600D-01-0.101304D-01 0.185003D-01 3-0.150623D-01 0.178600D-01 0.275415D+00-0.117077D+01 0.296354D+00 171 172 173 174 175 1-0.117077D+01-0.784997D+01-0.396027D+01-0.134614D-01-0.115587D+02 2 0.296354D+00-0.396027D+01-0.224707D+01-0.737314D-02-0.678094D+01 3 0.271184D-02-0.134614D-01-0.737314D-02 0.349695D+00-0.150239D-01 176 177 178 179 180 1-0.678094D+01-0.150239D-01 0.917084D-01-0.158075D-01-0.117987D+01 2-0.735559D+01-0.190453D-01-0.158075D-01-0.182484D-01-0.296805D+00 3-0.190453D-01-0.275228D+00-0.117987D+01-0.296805D+00-0.206155D-02 181 182 183 184 185 1-0.214334D+02-0.455211D-02-0.228869D-02-0.141480D-01-0.144706D+01 2-0.455211D-02-0.415692D+00-0.778860D-03-0.144706D+01-0.229344D-02 3-0.228869D-02-0.778860D-03-0.250157D+00-0.226319D-02-0.520042D-04 186 187 188 189 1-0.226319D-02-0.455810D-01-0.248773D-02-0.576685D+00 2-0.520042D-04-0.248773D-02 0.221363D-03-0.215727D-03 3-0.559385D-03-0.576685D+00-0.215727D-03 0.425358D-04 Property number 1 -- Alpha(-w,w) derivatives, frequency 3 0.072323: 1 2 3 4 5 1-0.136718D+03 0.575734D-01 0.360081D-01-0.306107D+00-0.354918D+02 2 0.575734D-01-0.120679D+02-0.224193D-02-0.354918D+02 0.414952D-01 3 0.360081D-01-0.224193D-02-0.122266D+02-0.121942D-01 0.209751D-01 6 7 8 9 10 1-0.121942D-01-0.437904D+00-0.146725D-01-0.319694D+02 0.126566D+03 2 0.209751D-01-0.146725D-01-0.132395D-01 0.278982D-01 0.109692D-01 3-0.120362D-01-0.319694D+02 0.278982D-01 0.280286D-01 0.627647D-02 11 12 13 14 15 1 0.109692D-01 0.627647D-02 0.265289D+00 0.399595D+02 0.768694D-02 2 0.326914D+01-0.260837D-03 0.399595D+02-0.585480D-01-0.207854D-01 3-0.260837D-03 0.337582D+01 0.768694D-02-0.207854D-01 0.564145D-03 16 17 18 19 20 1 0.275874D+00 0.764927D-02 0.375167D+02 0.108661D+02-0.102759D+02 2 0.764927D-02 0.350641D-02-0.286665D-01-0.102759D+02 0.135436D+02 3 0.375167D+02-0.286665D-01-0.421250D-01 0.209992D-01-0.158973D-01 21 22 23 24 25 1 0.209992D-01-0.156114D+02 0.125219D+02-0.367225D-01 0.846847D-02 2-0.158973D-01 0.125219D+02-0.294065D+02 0.587493D-01-0.241915D-01 3 0.395556D+01-0.367225D-01 0.587493D-01-0.350530D+01-0.622284D+00 26 27 28 29 30 1-0.241915D-01-0.622284D+00 0.111310D+02 0.102174D+02-0.163352D-01 2 0.596892D-01-0.263843D+01 0.102174D+02 0.135183D+02-0.275146D-01 3-0.263843D+01 0.222070D-01-0.163352D-01-0.275146D-01 0.394613D+01 31 32 33 34 35 1 0.153799D+02 0.125353D+02-0.257168D-01-0.699613D-01-0.308776D-01 2 0.125353D+02 0.294733D+02-0.463757D-01-0.308776D-01-0.467366D-01 3-0.257168D-01-0.463757D-01 0.350242D+01-0.638126D+00 0.265140D+01 36 37 38 39 40 1-0.638126D+00 0.119465D+02 0.260020D-01 0.934026D+01 0.141500D-02 2 0.265140D+01 0.260020D-01 0.363113D+01 0.126492D-01-0.788180D+00 3-0.199086D-01 0.934026D+01 0.126492D-01 0.134298D+02 0.280481D-01 41 42 43 44 45 1-0.788180D+00 0.280481D-01 0.161565D+02 0.324077D-01 0.132906D+02 2 0.165559D-01 0.270035D+01 0.324077D-01 0.354159D+01 0.566090D-01 3 0.270035D+01 0.595499D-01 0.132906D+02 0.566090D-01 0.299908D+02 46 47 48 49 50 1-0.898641D+01-0.729999D+01 0.721365D+01-0.185497D+02-0.730638D+01 2-0.729999D+01-0.810447D+01 0.507343D+01-0.730638D+01-0.133983D+02 3 0.721365D+01 0.507343D+01-0.855090D+01 0.388768D+01 0.931225D+01 51 52 53 54 55 1 0.388768D+01 0.187058D+02 0.351740D+01-0.732568D+01-0.869430D+01 2 0.931225D+01 0.351740D+01 0.100770D+02-0.922633D+01 0.736202D+01 3-0.100570D+02-0.732568D+01-0.922633D+01 0.139761D+02 0.721394D+01 56 57 58 59 60 1 0.736202D+01 0.721394D+01 0.187983D+02-0.735422D+01-0.388837D+01 2-0.817121D+01-0.507447D+01-0.735422D+01 0.134777D+02 0.930378D+01 3-0.507447D+01-0.850998D+01-0.388837D+01 0.930378D+01 0.100173D+02 61 62 63 64 65 1 0.187799D+02-0.352495D+01-0.730066D+01-0.894859D+01 0.730205D+01 2-0.352495D+01 0.100697D+02 0.918293D+01 0.730205D+01-0.812423D+01 3-0.730066D+01 0.918293D+01 0.138225D+02-0.722607D+01 0.507520D+01 66 67 68 69 70 1-0.722607D+01 0.185802D+02-0.731203D+01 0.388134D+01-0.187223D+02 2 0.507520D+01-0.731203D+01 0.133864D+02-0.929603D+01 0.352395D+01 3-0.854051D+01 0.388134D+01-0.929603D+01 0.100679D+02-0.732957D+01 71 72 73 74 75 1 0.352395D+01-0.732957D+01-0.915496D+01-0.731925D+01-0.717670D+01 2-0.100616D+02 0.923703D+01-0.731925D+01-0.815179D+01-0.506539D+01 3 0.923703D+01-0.139828D+02-0.717670D+01-0.506539D+01-0.849572D+01 76 77 78 79 80 1-0.185084D+02-0.733440D+01-0.388339D+01-0.185165D+02-0.351784D+01 2-0.733440D+01-0.135132D+02-0.933850D+01-0.351784D+01-0.100951D+02 3-0.388339D+01-0.933850D+01-0.100398D+02-0.729351D+01-0.921610D+01 81 82 83 84 85 1-0.729351D+01 0.116911D+02-0.189469D-01-0.937685D+01-0.499552D-01 2-0.921610D+01-0.189469D-01 0.363790D+01 0.263552D-01-0.772601D+00 3-0.138596D+02-0.937685D+01 0.263552D-01 0.134500D+02 0.324821D-01 86 87 88 89 90 1-0.772601D+00 0.324821D-01-0.163583D+02 0.216721D-01 0.132758D+02 2-0.137605D-01-0.268927D+01 0.216721D-01-0.354545D+01-0.406107D-01 3-0.268927D+01-0.436539D-01 0.132758D+02-0.406107D-01-0.299328D+02 91 92 93 94 95 1 0.315423D+02-0.390200D-01-0.150222D-01 0.655902D-01-0.501777D+00 2-0.390200D-01 0.702944D+01-0.253356D-02-0.501777D+00 0.411142D-02 3-0.150222D-01-0.253356D-02 0.779454D+01-0.525007D-01 0.225443D-02 96 97 98 99 100 1-0.525007D-01 0.335133D+00-0.379272D-01 0.155803D+02-0.278288D+02 2 0.225443D-02-0.379272D-01 0.147053D-01-0.737920D-02-0.413921D+00 3 0.230098D-01 0.155803D+02-0.737920D-02 0.149833D-02-0.114287D-01 101 102 103 104 105 1-0.413921D+00-0.114287D-01 0.367136D+00 0.673380D+01 0.972126D-02 2 0.291860D+01 0.748602D-02 0.673380D+01 0.380135D+01-0.309900D-02 3 0.748602D-02 0.319026D+00 0.972126D-02-0.309900D-02 0.329464D+01 106 107 108 109 110 1-0.121910D+00 0.304436D-01 0.453967D+01-0.276998D+02 0.417242D+00 2 0.304436D-01 0.503158D-02 0.822238D+00 0.417242D+00 0.291819D+01 3 0.453967D+01 0.822238D+00 0.119029D-01-0.913169D-02 0.525153D-02 111 112 113 114 115 1-0.913169D-02-0.428594D+00 0.674400D+01 0.930972D-02-0.370274D-01 2 0.525153D-02 0.674400D+01-0.380380D+01-0.239151D-02-0.166138D-01 3 0.318183D+00 0.930972D-02-0.239151D-02-0.331148D+01 0.448232D+01 116 117 118 119 120 1-0.166138D-01 0.448232D+01 0.246682D+02-0.168023D+01-0.663967D-02 2-0.721782D-02-0.822579D+00-0.168023D+01-0.569380D+00-0.197150D-02 3-0.822579D+00-0.176599D-01-0.663967D-02-0.197150D-02 0.462334D+00 121 122 123 124 125 1-0.251464D+01 0.288075D+01 0.207088D-01-0.308588D-01 0.476165D-02 2 0.288075D+01-0.347901D+00-0.111111D-01 0.476165D-02-0.272477D-01 3 0.207088D-01-0.111111D-01-0.444213D+00-0.418107D+01 0.405378D+01 126 127 128 129 130 1-0.418107D+01 0.198911D+02-0.414056D+01-0.775005D-02 0.122571D+02 2 0.405378D+01-0.414056D+01 0.934437D+00 0.784393D-02-0.719220D+00 3 0.196514D-01-0.775005D-02 0.784393D-02-0.121917D+01 0.895245D-02 131 132 133 134 135 1-0.719220D+00 0.895245D-02 0.934359D-01 0.476171D-02-0.376396D+01 2 0.552150D+01 0.107976D-01 0.476171D-02 0.118070D-01 0.136446D+01 3 0.107976D-01 0.418187D+00-0.376396D+01 0.136446D+01 0.899453D-02 136 137 138 139 140 1 0.246330D+02 0.167035D+01 0.222932D-02 0.246785D+01 0.285375D+01 2 0.167035D+01-0.566129D+00-0.354748D-02 0.285375D+01 0.337961D+00 3 0.222932D-02-0.354748D-02 0.463266D+00 0.177206D-01 0.113603D-01 141 142 143 144 145 1 0.177206D-01-0.119772D+00 0.337763D-01-0.414177D+01 0.198176D+02 2 0.113603D-01 0.337763D-01 0.202796D-01-0.405500D+01 0.413509D+01 3 0.450204D+00-0.414177D+01-0.405500D+01-0.227279D-01 0.223372D-01 146 147 148 149 150 1 0.413509D+01 0.223372D-01-0.122103D+02-0.713628D+00 0.100446D-01 2 0.929692D+00 0.671054D-02-0.713628D+00-0.551540D+01-0.105516D-01 3 0.671054D-02-0.121650D+01 0.100446D-01-0.105516D-01-0.420125D+00 151 152 153 154 155 1 0.343410D-01 0.649881D-02-0.376912D+01-0.199086D+02-0.415089D-02 2 0.649881D-02-0.764075D-02-0.135947D+01-0.415089D-02-0.195219D+01 3-0.376912D+01-0.135947D+01-0.531210D-02-0.362784D-02-0.684965D-02 156 157 158 159 160 1-0.362784D-02-0.258972D-02 0.866225D+00 0.223906D-01-0.502130D-01 2-0.684965D-02 0.866225D+00 0.230952D-02-0.179299D-02 0.200080D-01 3 0.593871D+00 0.223906D-01-0.179299D-02-0.248705D-02-0.739380D+01 161 162 163 164 165 1 0.200080D-01-0.739380D+01-0.957115D+01 0.413560D+01 0.845059D-02 2-0.145817D-02-0.292312D-02 0.413560D+01-0.213520D+01-0.611980D-02 3-0.292312D-02-0.425212D-03 0.845059D-02-0.611980D-02 0.429781D+00 166 167 168 169 170 1 0.162388D+02-0.774032D+01-0.173581D-01 0.119845D+00-0.231614D-01 2-0.774032D+01 0.736664D+01 0.184427D-01-0.231614D-01 0.193639D-01 3-0.173581D-01 0.184427D-01 0.220144D+00-0.113408D+01 0.288552D+00 171 172 173 174 175 1-0.113408D+01-0.956234D+01-0.413928D+01-0.133961D-01-0.162259D+02 2 0.288552D+00-0.413928D+01-0.213518D+01-0.728214D-02-0.773936D+01 3 0.281775D-02-0.133961D-01-0.728214D-02 0.430240D+00-0.183527D-01 176 177 178 179 180 1-0.773936D+01-0.183527D-01-0.219619D-01-0.995239D-02-0.111221D+01 2-0.737236D+01-0.190052D-01-0.995239D-02-0.175947D-01-0.287477D+00 3-0.190052D-01-0.219611D+00-0.111221D+01-0.287477D+00-0.149289D-02 181 182 183 184 185 1-0.255998D+02-0.363305D-02-0.131471D-02-0.165479D-01-0.137190D+01 2-0.363305D-02-0.363804D+00-0.809124D-03-0.137190D+01-0.248851D-02 3-0.131471D-02-0.809124D-03-0.207479D+00-0.103241D-02-0.687105D-04 186 187 188 189 1-0.103241D-02-0.221786D-01-0.201692D-02-0.688622D+00 2-0.687105D-04-0.201692D-02 0.401583D-03 0.000000D+00 3-0.800373D-03-0.688622D+00 0.000000D+00 0.148131D-04 Property number 1 -- Alpha(-w,w) derivatives, frequency 4 0.088645: 1 2 3 4 5 1-0.842654D+03 0.705073D+00 0.481301D+00-0.892174D+00-0.106772D+03 2 0.705073D+00-0.159519D+02-0.870964D-02-0.106772D+03 0.181297D+00 3 0.481301D+00-0.870964D-02-0.149557D+02-0.340208D-01 0.714377D-01 6 7 8 9 10 1-0.340208D-01-0.121196D+01-0.336398D-01-0.934215D+02 0.755266D+03 2 0.714377D-01-0.336398D-01-0.307008D-01 0.881599D-01-0.335167D+00 3-0.279872D-01-0.934215D+02 0.881599D-01 0.116666D+00-0.250981D+00 11 12 13 14 15 1-0.335167D+00-0.250981D+00 0.115995D+01 0.115801D+03 0.489607D-01 2 0.238659D+01 0.985510D-03 0.115801D+03-0.204944D+00-0.803465D-01 3 0.985510D-03 0.259142D+01 0.489607D-01-0.803465D-01 0.631780D-02 16 17 18 19 20 1 0.119737D+01 0.475959D-01 0.108662D+03 0.241554D+03 0.219943D+01 2 0.475959D-01 0.109622D-01-0.107056D+00 0.219943D+01 0.186116D+02 3 0.108662D+03-0.107056D+00-0.142989D+00-0.238331D+00-0.404424D-01 21 22 23 24 25 1-0.238331D+00-0.133068D+03-0.196085D+02 0.582740D-01 0.395801D-01 2-0.404424D-01-0.196085D+02-0.398306D+02 0.143074D+00 0.296122D-01 3 0.795788D+01 0.582740D-01 0.143074D+00-0.420320D+01-0.182062D+02 26 27 28 29 30 1 0.296122D-01-0.182062D+02 0.242421D+03-0.315456D+01-0.191308D+00 2 0.641499D-01-0.354989D+01-0.315456D+01 0.186241D+02-0.113185D-01 3-0.354989D+01 0.922742D-01-0.191308D+00-0.113185D-01 0.795787D+01 31 32 33 34 35 1 0.132142D+03-0.196341D+02-0.713114D-01-0.892658D+00 0.222748D-01 2-0.196341D+02 0.400398D+02-0.229132D-01 0.222748D-01-0.925079D-01 3-0.713114D-01-0.229132D-01 0.422191D+01-0.181997D+02 0.357544D+01 36 37 38 39 40 1-0.181997D+02 0.270214D+03-0.333574D+00-0.714521D+01-0.400436D+00 2 0.357544D+01-0.333574D+00 0.717446D+01 0.429818D-01-0.205801D+02 3 0.717160D-02-0.714521D+01 0.429818D-01 0.183685D+02 0.273488D-01 41 42 43 44 45 1-0.205801D+02 0.273488D-01 0.147771D+03-0.111057D+00-0.224109D+02 2 0.722101D-01 0.371756D+01-0.111057D+00 0.413593D+01 0.143689D+00 3 0.371756D+01 0.477837D-01-0.224109D+02 0.143689D+00 0.412580D+02 46 47 48 49 50 1-0.191388D+03-0.617487D+00 0.101973D+01-0.219638D+03 0.112466D+02 2-0.617487D+00-0.122139D+02 0.576146D+01 0.112466D+02-0.175588D+02 3 0.101973D+01 0.576146D+01-0.128540D+02-0.501483D+01 0.129528D+02 51 52 53 54 55 1-0.501483D+01 0.220760D+03-0.756165D+01 0.128454D+02-0.189708D+03 2 0.129528D+02-0.756165D+01 0.137811D+02-0.129730D+02 0.137374D+01 3-0.136356D+02 0.128454D+02-0.129730D+02 0.181181D+02 0.123319D+01 56 57 58 59 60 1 0.137374D+01 0.123319D+01 0.221828D+03 0.109023D+02 0.498503D+01 2-0.122523D+02-0.575115D+01 0.109023D+02 0.175644D+02 0.129725D+02 3-0.575115D+01-0.128457D+02 0.498503D+01 0.129725D+02 0.135808D+02 61 62 63 64 65 1 0.220460D+03 0.719932D+01 0.127427D+02-0.191225D+03 0.119504D+01 2 0.719932D+01 0.136711D+02 0.128570D+02 0.119504D+01-0.121651D+02 3 0.127427D+02 0.128570D+02 0.179623D+02-0.693037D+00 0.575863D+01 66 67 68 69 70 1-0.693037D+00 0.220380D+03 0.109114D+02-0.527362D+01-0.220540D+03 2 0.575863D+01 0.109114D+02 0.173868D+02-0.129927D+02-0.723528D+01 3-0.129063D+02-0.527362D+01-0.129927D+02 0.137333D+02 0.130867D+02 71 72 73 74 75 1-0.723528D+01 0.130867D+02-0.191368D+03-0.562820D+00-0.590702D+00 2-0.136548D+02 0.129088D+02-0.562820D+00-0.122645D+02-0.575049D+01 3 0.129088D+02-0.182695D+02-0.590702D+00-0.575049D+01-0.128434D+02 76 77 78 79 80 1-0.220368D+03 0.112285D+02 0.520693D+01-0.219260D+03 0.750770D+01 2 0.112285D+02-0.176651D+02-0.130386D+02 0.750770D+01-0.137772D+02 3 0.520693D+01-0.130386D+02-0.136520D+02 0.129318D+02-0.129466D+02 81 82 83 84 85 1 0.129318D+02 0.269358D+03-0.343709D+00 0.641785D+01-0.630126D+00 2-0.129466D+02-0.343709D+00 0.716984D+01-0.511706D-02-0.205744D+02 3-0.180368D+02 0.641785D+01-0.511706D-02 0.183534D+02 0.210848D-01 86 87 88 89 90 1-0.205744D+02 0.210848D-01-0.148360D+03 0.936587D-01-0.223986D+02 2 0.708298D-01-0.369801D+01 0.936587D-01-0.412394D+01 0.257058D-01 3-0.369801D+01-0.844022D-01-0.223986D+02 0.257058D-01-0.410792D+02 91 92 93 94 95 1-0.199956D+03-0.891018D-02 0.399682D-01 0.381040D-01 0.427848D+01 2-0.891018D-02 0.106874D+02 0.230220D-02 0.427848D+01-0.539991D-02 3 0.399682D-01 0.230220D-02 0.103450D+02-0.126265D+00-0.459503D-02 96 97 98 99 100 1-0.126265D+00 0.263953D+00-0.101690D+00 0.472728D+02-0.131612D+03 2-0.459503D-02-0.101690D+00 0.229970D-01-0.369232D-01 0.121667D+00 3 0.165887D-01 0.472728D+02-0.369232D-01-0.407136D-01 0.344100D-01 101 102 103 104 105 1 0.121667D+00 0.344100D-01-0.161117D+03 0.220522D+02 0.120700D+00 2 0.273373D+01 0.755653D-02 0.220522D+02 0.543641D+01-0.852733D-02 3 0.755653D-02 0.390628D+00 0.120700D+00-0.852733D-02 0.423305D+01 106 107 108 109 110 1-0.607859D+00 0.872081D-01 0.786306D+01-0.131090D+03 0.503194D-01 2 0.872081D-01 0.841712D-02 0.518555D+00 0.503194D-01 0.273106D+01 3 0.786306D+01 0.518555D+00 0.918789D-02 0.286362D-01 0.395143D-02 111 112 113 114 115 1 0.286362D-01 0.160735D+03 0.218983D+02-0.366490D-01 0.121253D+00 2 0.395143D-02 0.218983D+02-0.549676D+01-0.155619D-01 0.225111D-02 3 0.392994D+00-0.366490D-01-0.155619D-01-0.423947D+01 0.777842D+01 116 117 118 119 120 1 0.225111D-02 0.777842D+01 0.114242D+03-0.406761D+01-0.677885D-01 2-0.152315D-01-0.526735D+00-0.406761D+01-0.208791D+00-0.477683D-03 3-0.526735D+00-0.228066D-01-0.677885D-01-0.477683D-03 0.816321D+00 121 122 123 124 125 1-0.467449D+02 0.120836D+02 0.895972D-01-0.247713D-01 0.446292D-01 2 0.120836D+02-0.661568D+00-0.183676D-01 0.446292D-01-0.290203D-01 3 0.895972D-01-0.183676D-01-0.510478D+00-0.739380D+01 0.404506D+01 126 127 128 129 130 1-0.739380D+01 0.108548D+03-0.165665D+02-0.835892D-01 0.791655D+02 2 0.404506D+01-0.165665D+02 0.731627D+00 0.165377D-01-0.749903D+01 3 0.235453D-01-0.835892D-01 0.165377D-01-0.172089D+01-0.227887D-01 131 132 133 134 135 1-0.749903D+01-0.227887D-01 0.546083D+00-0.258026D-01-0.944085D+01 2 0.566224D+01 0.145829D-01-0.258026D-01 0.125872D-01 0.166486D+01 3 0.145829D-01 0.458269D+00-0.944085D+01 0.166486D+01 0.175070D-01 136 137 138 139 140 1 0.114032D+03 0.389089D+01-0.418491D-01 0.462320D+02 0.119362D+02 2 0.389089D+01-0.210697D+00-0.506262D-02 0.119362D+02 0.617154D+00 3-0.418491D-01-0.506262D-02 0.817302D+00 0.259177D-01 0.629843D-02 141 142 143 144 145 1 0.259177D-01-0.223219D+00 0.618664D-01-0.736832D+01 0.107998D+03 2 0.629843D-02 0.618664D-01 0.199454D-01-0.404050D+01 0.164191D+02 3 0.513924D+00-0.736832D+01-0.404050D+01-0.191791D-01 0.301177D-01 146 147 148 149 150 1 0.164191D+02 0.301177D-01-0.790004D+02-0.738732D+01 0.399436D-01 2 0.681630D+00 0.262161D-03-0.738732D+01-0.563146D+01-0.567296D-02 3 0.262161D-03-0.171641D+01 0.399436D-01-0.567296D-02-0.461803D+00 151 152 153 154 155 1-0.478687D-01 0.173084D-01-0.940591D+01-0.299905D+02 0.889798D-02 2 0.173084D-01-0.613854D-02-0.164860D+01 0.889798D-02-0.227127D+01 3-0.940591D+01-0.164860D+01-0.797125D-04-0.245746D-02-0.821481D-02 156 157 158 159 160 1-0.245746D-02 0.868806D-01-0.302073D+01 0.158331D-01-0.120917D+00 2-0.821481D-02-0.302073D+01 0.107072D-01 0.140011D-02 0.133186D-01 3 0.735605D+00 0.158331D-01 0.140011D-02-0.358586D-03-0.100691D+02 161 162 163 164 165 1 0.133186D-01-0.100691D+02-0.295888D+02 0.533662D+01 0.152226D-01 2-0.502695D-03-0.810602D-03 0.533662D+01-0.188081D+01-0.642439D-02 3-0.810602D-03 0.203107D-02 0.152226D-01-0.642439D-02 0.606864D+00 166 167 168 169 170 1 0.685327D+02-0.132053D+02-0.528087D-01 0.372307D+00-0.343800D-01 2-0.132053D+02 0.736472D+01 0.219932D-01-0.343800D-01 0.195173D-01 3-0.528087D-01 0.219932D-01 0.110727D+00-0.206474D+01 0.289099D+00 171 172 173 174 175 1-0.206474D+01-0.296155D+02-0.533546D+01-0.116840D-01-0.684656D+02 2 0.289099D+00-0.533546D+01-0.187720D+01-0.621678D-02-0.131358D+02 3 0.383011D-02-0.116840D-01-0.621678D-02 0.607332D+00-0.727978D-02 176 177 178 179 180 1-0.131358D+02-0.727978D-02-0.162810D+00-0.210991D-01-0.204753D+01 2-0.735229D+01-0.162064D-01-0.210991D-01-0.175757D-01-0.286601D+00 3-0.162064D-01-0.110297D+00-0.204753D+01-0.286601D+00 0.197964D-03 181 182 183 184 185 1-0.640612D+02 0.224204D-01 0.151121D-01-0.162353D+00-0.998981D+00 2 0.224204D-01-0.254148D+00-0.995009D-03-0.998981D+00-0.356708D-02 3 0.151121D-01-0.995009D-03-0.959076D-01 0.156537D-02-0.181895D-03 186 187 188 189 1 0.156537D-02-0.445244D-01-0.800975D-03-0.715916D+00 2-0.181895D-03-0.800975D-03 0.611820D-03 0.172145D-03 3-0.121473D-02-0.715916D+00 0.172145D-03-0.556812D-04 Property number 1 -- Alpha(-w,w) derivatives, frequency 5 0.123144: 1 2 3 4 5 1-0.761535D+05 0.282846D+02 0.161643D+02-0.143705D+04 0.220574D+04 2 0.282846D+02-0.638865D+02-0.561947D-01 0.220574D+04-0.204593D+01 3 0.161643D+02-0.561947D-01-0.709956D+02 0.568353D+01-0.554255D+00 6 7 8 9 10 1 0.568353D+01-0.121036D+04 0.631491D+01 0.194725D+04 0.636013D+05 2-0.554255D+00 0.631491D+01-0.210051D+00-0.831935D+00-0.364136D+02 3-0.252549D+00 0.194725D+04-0.831935D+00-0.114730D+01-0.224442D+02 11 12 13 14 15 1-0.364136D+02-0.224442D+02 0.981023D+03-0.250163D+04-0.528712D+01 2 0.221351D+01 0.432671D-01-0.250163D+04 0.215367D+01 0.613935D+00 3 0.432671D-01 0.111983D+02-0.528712D+01 0.613935D+00 0.139247D+00 16 17 18 19 20 1 0.826435D+03-0.567160D+01-0.237030D+04 0.500902D+05 0.849318D+03 2-0.567160D+01 0.114345D+00 0.980675D+00 0.849318D+03 0.978049D+02 3-0.237030D+04 0.980675D+00 0.123959D+01-0.938332D+01-0.510740D+00 21 22 23 24 25 1-0.938332D+01-0.718766D+05-0.112230D+04 0.185043D+02-0.757897D+03 2-0.510740D+00-0.112230D+04-0.553790D+02 0.490997D+00 0.244449D+02 3-0.216218D+01 0.185043D+02 0.490997D+00-0.780510D+01-0.296941D+03 26 27 28 29 30 1 0.244449D+02-0.296941D+03 0.499639D+05-0.850066D+03-0.126478D+02 2 0.143788D+00 0.497588D+02-0.850066D+03 0.989770D+02 0.394865D-01 3 0.497588D+02-0.104196D+00-0.126478D+02 0.394865D-01-0.187839D+01 31 32 33 34 35 1 0.704722D+05-0.121747D+04-0.115598D+02-0.142171D+03-0.140020D+02 2-0.121747D+04 0.569788D+02 0.227299D+00-0.140020D+02-0.307381D+00 3-0.115598D+02 0.227299D+00 0.787718D+01-0.344387D+03-0.498621D+02 36 37 38 39 40 1-0.344387D+03 0.650422D+05-0.274337D+02-0.681995D+03-0.569182D+02 2-0.498621D+02-0.274337D+02 0.524128D+01 0.534410D+00-0.577965D+03 3 0.388187D+00-0.681995D+03 0.534410D+00 0.879967D+02-0.216049D+02 41 42 43 44 45 1-0.577965D+03-0.216049D+02 0.557268D+05-0.202689D+02-0.118468D+04 2 0.270097D+00-0.492446D+02-0.202689D+02 0.378764D+01 0.908090D+00 3-0.492446D+02 0.307191D+00-0.118468D+04 0.908090D+00 0.718844D+02 46 47 48 49 50 1-0.782097D+05 0.894818D+03-0.645704D+03-0.392884D+05 0.114178D+04 2 0.894818D+03-0.554693D+02 0.495414D+02 0.114178D+04 0.391934D+01 3-0.645704D+03 0.495414D+02-0.479297D+02-0.412592D+03 0.216624D+02 51 52 53 54 55 1-0.412592D+03 0.297428D+05-0.575561D+03 0.976796D+03-0.774376D+05 2 0.216624D+02-0.575561D+03 0.762980D+02-0.222008D+02-0.852372D+03 3-0.663369D+02 0.976796D+03-0.222008D+02 0.112681D+02-0.660441D+03 56 57 58 59 60 1-0.852372D+03-0.660441D+03 0.412317D+05 0.106464D+04 0.394689D+03 2-0.544336D+02-0.490822D+02 0.106464D+04-0.494998D+01 0.219316D+02 3-0.490822D+02-0.476884D+02 0.394689D+03 0.219316D+02 0.662997D+02 61 62 63 64 65 1 0.302874D+05 0.572055D+03 0.953621D+03-0.782972D+05-0.836708D+03 2 0.572055D+03 0.754796D+02 0.211130D+02-0.836708D+03-0.538587D+02 3 0.953621D+03 0.211130D+02 0.112701D+02 0.689581D+03 0.494228D+02 66 67 68 69 70 1 0.689581D+03 0.404303D+05 0.107974D+04-0.399284D+03-0.289241D+05 2 0.494228D+02 0.107974D+04-0.578528D+01-0.219539D+02-0.588953D+03 3-0.488598D+02-0.399284D+03-0.219539D+02 0.669867D+02 0.100744D+04 71 72 73 74 75 1-0.588953D+03 0.100744D+04-0.774726D+05 0.881025D+03 0.664002D+03 2-0.750901D+02 0.216071D+02 0.881025D+03-0.557707D+02-0.497723D+02 3 0.216071D+02-0.124599D+02 0.664002D+03-0.497723D+02-0.482501D+02 76 77 78 79 80 1-0.396689D+05 0.114842D+04 0.407405D+03-0.289742D+05 0.581180D+03 2 0.114842D+04 0.366757D+01-0.225590D+02 0.581180D+03-0.765594D+02 3 0.407405D+03-0.225590D+02-0.667895D+02 0.100751D+04-0.219764D+02 81 82 83 84 85 1 0.100751D+04 0.650196D+05-0.177773D+02 0.681201D+03-0.115786D+04 2-0.219764D+02-0.177773D+02 0.505335D+01-0.216004D+00-0.540433D+03 3-0.116449D+02 0.681201D+03-0.216004D+00 0.874888D+02 0.255773D+02 86 87 88 89 90 1-0.540433D+03 0.255773D+02-0.568710D+05 0.221953D+02-0.113361D+04 2 0.503504D+00 0.492125D+02 0.221953D+02-0.375563D+01 0.266314D+00 3 0.492125D+02-0.547530D+00-0.113361D+04 0.266314D+00-0.710541D+02 91 92 93 94 95 1 0.981603D+05-0.324565D+02-0.183284D+02 0.290264D+03-0.800965D+03 2-0.324565D+02 0.505257D+02 0.189693D-02-0.800965D+03 0.721397D+00 3-0.183284D+02 0.189693D-02 0.659227D+02 0.975722D+00 0.168621D+00 96 97 98 99 100 1 0.975722D+00 0.343197D+03-0.194358D+00-0.122594D+04-0.186330D+05 2 0.168621D+00-0.194358D+00 0.117456D+00 0.526770D+00-0.152053D+02 3 0.987290D-01-0.122594D+04 0.526770D+00 0.728240D+00 0.477604D+01 101 102 103 104 105 1-0.152053D+02 0.477604D+01 0.393622D+05 0.113746D+03-0.766685D+01 2 0.104467D+02 0.587278D-01 0.113746D+03 0.312445D+02 0.441680D-01 3 0.587278D-01 0.543601D+01-0.766685D+01 0.441680D-01 0.318313D+02 106 107 108 109 110 1 0.670565D+02-0.765839D-01-0.702612D+02-0.182816D+05 0.269120D+02 2-0.765839D-01 0.101760D+00-0.386693D+01 0.269120D+02 0.104613D+02 3-0.702612D+02-0.386693D+01 0.965882D-01 0.483374D+01 0.554594D-01 111 112 113 114 115 1 0.483374D+01-0.394549D+05 0.143400D+03 0.775704D+01-0.116277D+03 2 0.554594D-01 0.143400D+03-0.314218D+02-0.648130D-01 0.577008D+00 3 0.549942D+01 0.775704D+01-0.648130D-01-0.318275D+02-0.692362D+02 116 117 118 119 120 1 0.577008D+00-0.692362D+02 0.302399D+05-0.790686D+02-0.761433D+01 2-0.114972D+00 0.392441D+01-0.790686D+02 0.314353D+00-0.431945D-01 3 0.392441D+01-0.245320D-01-0.761433D+01-0.431945D-01 0.893664D+01 121 122 123 124 125 1 0.163442D+04-0.549755D+03-0.158855D+01-0.460955D+02-0.165263D+01 2-0.549755D+03-0.751123D+01 0.109519D+00-0.165263D+01-0.493722D-01 3-0.158855D+01 0.109519D+00-0.165283D+01 0.152786D+03 0.662826D+00 126 127 128 129 130 1 0.152786D+03-0.388051D+04 0.292486D+03 0.129199D+01 0.230307D+04 2 0.662826D+00 0.292486D+03-0.155271D+01-0.534151D-01 0.924619D+02 3-0.867242D-01 0.129199D+01-0.534151D-01-0.833099D+01-0.769069D+00 131 132 133 134 135 1 0.924619D+02-0.769069D+00 0.320973D+02 0.127790D+00 0.176257D+03 2 0.773395D+01-0.225334D-01 0.127790D+00 0.524504D-02 0.722819D+01 3-0.225334D-01 0.518489D-01 0.176257D+03 0.722819D+01-0.565506D-01 136 137 138 139 140 1 0.302466D+05 0.558957D+02-0.775567D+01-0.169091D+04-0.548679D+03 2 0.558957D+02 0.219869D+00-0.730485D-01-0.548679D+03 0.843462D+01 3-0.775567D+01-0.730485D-01 0.893014D+01-0.199526D+01 0.150105D+00 141 142 143 144 145 1-0.199526D+01-0.369596D+02-0.161196D+01 0.152800D+03-0.386775D+04 2 0.150105D+00-0.161196D+01 0.232139D-01-0.790878D+00-0.290152D+03 3 0.168436D+01 0.152800D+03-0.790878D+00-0.861286D-01-0.122007D+01 146 147 148 149 150 1-0.290152D+03-0.122007D+01-0.215812D+04 0.922697D+02 0.390324D+00 2-0.103403D+01 0.107108D+00 0.922697D+02-0.789402D+01-0.314572D-01 3 0.107108D+00-0.830455D+01 0.390324D+00-0.314572D-01-0.641061D-01 151 152 153 154 155 1 0.865704D+01-0.809233D+00 0.175187D+03-0.217840D+05 0.875575D+01 2-0.809233D+00 0.109459D-01-0.738033D+01 0.875575D+01-0.119479D+01 3 0.175187D+03-0.738033D+01-0.136129D+00 0.546427D+01 0.848046D-02 156 157 158 159 160 1 0.546427D+01 0.643140D+02 0.496385D+03 0.715186D+00 0.106881D+02 2 0.848046D-02 0.496385D+03-0.401273D+00-0.107823D+00 0.165325D+01 3-0.665253D+01 0.715186D+00-0.107823D+00-0.103269D-01 0.941542D+02 161 162 163 164 165 1 0.165325D+01 0.941542D+02 0.179070D+04-0.127974D+02-0.248419D+00 2-0.171406D-02-0.439990D-01-0.127974D+02 0.270036D+01 0.234505D-02 3-0.439990D-01-0.505957D-01-0.248419D+00 0.234505D-02 0.422211D+01 166 167 168 169 170 1 0.485508D+04 0.146189D+03-0.108616D+01 0.228186D+02 0.103694D+00 2 0.146189D+03 0.671995D+01-0.176218D-01 0.103694D+00 0.184527D-01 3-0.108616D+01-0.176218D-01-0.775674D+00 0.185028D+02 0.517485D+00 171 172 173 174 175 1 0.185028D+02 0.179602D+04 0.120135D+02-0.194359D+00-0.481546D+04 2 0.517485D+00 0.120135D+02 0.268232D+01-0.322950D-02 0.150496D+03 3-0.807646D-02-0.194359D+00-0.322950D-02 0.422447D+01 0.184565D+01 176 177 178 179 180 1 0.150496D+03 0.184565D+01-0.565839D+01 0.137406D+00 0.183951D+02 2-0.698047D+01-0.601872D-01 0.137406D+00-0.119328D-01-0.533513D+00 3-0.601872D-01 0.777310D+00 0.183951D+02-0.533513D+00-0.795170D-02 181 182 183 184 185 1-0.208417D+04 0.109026D+01 0.695415D+00 0.145391D+02-0.112929D+02 2 0.109026D+01 0.497088D+00-0.517481D-02-0.112929D+02 0.189968D-02 3 0.695415D+00-0.517481D-02 0.113398D+01-0.160789D+00 0.389560D-02 186 187 188 189 1-0.160789D+00 0.231216D+01-0.744681D-01 0.128312D+02 2 0.389560D-02-0.744681D-01 0.800826D-03-0.595321D-02 3-0.359686D-02 0.128312D+02-0.595321D-02-0.797975D-02 Property number 1 -- Alpha(-w,w) derivatives, frequency 6 0.140195: 1 2 3 4 5 1-0.329680D+03-0.456000D+01-0.106725D+01-0.946209D+00 0.423478D+03 2-0.456000D+01-0.210841D+04-0.752796D+00 0.423478D+03-0.109659D+02 3-0.106725D+01-0.752796D+00-0.101484D+04 0.238821D+00-0.117998D+01 6 7 8 9 10 1 0.238821D+00-0.125525D+01 0.240623D+00 0.292836D+03 0.232944D+03 2-0.117998D+01 0.240623D+00-0.500689D+01-0.128879D+01-0.124630D+01 3-0.205707D+01 0.292836D+03-0.128879D+01-0.220008D+01-0.340645D+00 11 12 13 14 15 1-0.124630D+01-0.340645D+00 0.462613D+00-0.439730D+03-0.278749D+00 2-0.455853D+03-0.135077D+01-0.439730D+03 0.511682D+01 0.285436D+00 3-0.135077D+01 0.265713D+02-0.278749D+00 0.285436D+00 0.579778D+00 16 17 18 19 20 1 0.840738D+00-0.253161D+00-0.295643D+03-0.387844D+03 0.161375D+03 2-0.253161D+00 0.266472D+01 0.506721D+00 0.161375D+03 0.111759D+04 3-0.295643D+03 0.506721D+00 0.804022D+00-0.156265D+00-0.954064D+00 21 22 23 24 25 1-0.156265D+00-0.254776D+03 0.781438D+02-0.958407D+00 0.118465D+00 2-0.954064D+00 0.781438D+02-0.115531D+04 0.223073D+01-0.902360D+00 3-0.195426D+02-0.958407D+00 0.223073D+01-0.132666D+03-0.120631D+03 26 27 28 29 30 1-0.902360D+00-0.120631D+03-0.387463D+03-0.160797D+03-0.628864D+00 2 0.254525D+01 0.747523D+02-0.160797D+03 0.112100D+04-0.454308D+00 3 0.747523D+02 0.102330D-01-0.628864D+00-0.454308D+00-0.183771D+02 31 32 33 34 35 1 0.253200D+03 0.821946D+02-0.133107D-01-0.339816D+00-0.570874D+00 2 0.821946D+02 0.115733D+04-0.730383D+00-0.570874D+00-0.267310D+01 3-0.133107D-01-0.730383D+00 0.132679D+03-0.120601D+03-0.758603D+02 36 37 38 39 40 1-0.120601D+03-0.385537D+03-0.110270D+01-0.441077D+02 0.514727D+00 2-0.758603D+02-0.110270D+01 0.118780D+03 0.232108D+01-0.199166D+03 3-0.440693D+00-0.441077D+02 0.232108D+01 0.481340D+03 0.377555D+00 41 42 43 44 45 1-0.199166D+03 0.377555D+00 0.259998D+03 0.123172D+01 0.854939D+02 2-0.206239D+01-0.984178D+02 0.123172D+01 0.826134D+01 0.305732D+01 3-0.984178D+02 0.185882D+01 0.854939D+02 0.305732D+01 0.694021D+03 46 47 48 49 50 1 0.323676D+03 0.157020D+03-0.918908D+02-0.193222D+03 0.990762D+02 2 0.157020D+03-0.607049D+03 0.423910D+03 0.990762D+02-0.587906D+03 3-0.918908D+02 0.423910D+03-0.295185D+03 0.928768D+02 0.318683D+03 51 52 53 54 55 1 0.928768D+02 0.197232D+03 0.114445D+03 0.404359D+02 0.324446D+03 2 0.318683D+03 0.114445D+03 0.904380D+03-0.301357D+03-0.156922D+03 3-0.450731D+03 0.404359D+02-0.301357D+03 0.400626D+03-0.921635D+02 56 57 58 59 60 1-0.156922D+03-0.921635D+02 0.195674D+03 0.100724D+03-0.923267D+02 2-0.610828D+03-0.425267D+03 0.100724D+03 0.595151D+03 0.320094D+03 3-0.425267D+03-0.293021D+03-0.923267D+02 0.320094D+03 0.450472D+03 61 62 63 64 65 1 0.197308D+03-0.111137D+03 0.415606D+02 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0.133753D+02-0.587678D+00-0.112504D+00 2-0.249195D+00 0.952092D+00-0.152737D+03-0.112504D+00 0.410004D+02 3 0.133753D+02-0.152737D+03-0.115583D+01 0.230460D+00 0.225845D+01 156 157 158 159 160 1 0.230460D+00 0.164089D+00 0.393221D+02-0.300568D-01-0.995171D-03 2 0.225845D+01 0.393221D+02-0.126308D+01 0.172980D+00 0.929052D-01 3-0.617217D+03-0.300568D-01 0.172980D+00-0.331145D-02 0.232187D+01 161 162 163 164 165 1 0.929052D-01 0.232187D+01 0.189305D+02 0.173365D+02 0.977020D-01 2 0.454243D-02-0.549450D-01 0.173365D+02 0.206023D+03 0.136461D+00 3-0.549450D-01-0.844633D-01 0.977020D-01 0.136461D+00 0.706395D+02 166 167 168 169 170 1-0.592026D+01 0.137328D+00-0.500656D-01-0.657760D-02-0.572847D-02 2 0.137328D+00 0.504947D+02-0.105350D+00-0.572847D-02 0.925809D-01 3-0.500656D-01-0.105350D+00 0.811686D+01 0.373091D+01 0.174654D+02 171 172 173 174 175 1 0.373091D+01 0.188348D+02-0.166389D+02 0.175998D-01 0.596470D+01 2 0.174654D+02-0.166389D+02 0.206729D+03 0.322924D+00-0.580568D-01 3 0.392064D-01 0.175998D-01 0.322924D+00 0.706948D+02 0.251752D-01 176 177 178 179 180 1-0.580568D-01 0.251752D-01 0.550597D-01-0.581837D-01 0.364757D+01 2-0.512897D+02-0.158210D+00-0.581837D-01 0.116094D+00-0.176781D+02 3-0.158210D+00-0.806984D+01 0.364757D+01-0.176781D+02-0.211933D+00 181 182 183 184 185 1-0.338619D+01 0.169685D-01 0.291583D-01-0.109417D-01-0.205184D+01 2 0.169685D-01 0.438264D+01-0.790728D-01-0.205184D+01-0.717243D-01 3 0.291583D-01-0.790728D-01 0.253198D+02-0.194621D-01 0.641173D-01 186 187 188 189 1-0.194621D-01 0.875873D-02-0.206823D-01 0.214954D+01 2 0.641173D-01-0.206823D-01 0.355911D-01-0.305711D-01 3-0.425647D-01 0.214954D+01-0.305711D-01-0.424382D-02 Property number 1 -- Alpha(-w,w) derivatives, frequency 7 0.154452: 1 2 3 4 5 1-0.884957D+03 0.660071D+01 0.777731D+01-0.307830D+01 0.322262D+03 2 0.660071D+01-0.206611D+04 0.333344D+01 0.322262D+03-0.186475D+02 3 0.777731D+01 0.333344D+01-0.447934D+04 0.476493D+00-0.206249D+01 6 7 8 9 10 1 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0.459414D+03 2 0.166714D+03 0.238948D+03 0.555874D+03-0.117909D+03-0.109272D+03 3-0.595765D+03-0.299104D+02-0.117909D+03 0.100967D+04-0.309113D+02 56 57 58 59 60 1-0.109272D+03-0.309113D+02 0.375217D+03-0.616641D+02-0.187447D+03 2-0.997552D+03-0.577430D+03-0.616641D+02 0.165789D+04 0.171166D+03 3-0.577430D+03-0.128837D+03-0.187447D+03 0.171166D+03 0.600461D+03 61 62 63 64 65 1 0.388349D+03-0.243792D+03-0.288148D+02 0.458531D+03-0.108907D+03 2-0.243792D+03 0.564817D+03 0.118548D+03-0.108907D+03-0.989811D+03 3-0.288148D+02 0.118548D+03 0.101069D+04 0.298098D+02 0.574588D+03 66 67 68 69 70 1 0.298098D+02 0.372735D+03-0.594567D+02 0.184948D+03-0.389461D+03 2 0.574588D+03-0.594567D+02 0.164718D+04-0.168512D+03 0.243726D+03 3-0.142363D+03 0.184948D+03-0.168512D+03 0.592964D+03-0.271750D+02 71 72 73 74 75 1 0.243726D+03-0.271750D+02 0.457090D+03 0.108761D+03 0.315731D+02 2-0.568137D+03 0.116903D+03 0.108761D+03-0.101237D+04-0.578687D+03 3 0.116903D+03-0.101279D+04 0.315731D+02-0.578687D+03-0.142903D+03 76 77 78 79 80 1-0.373623D+03-0.535607D+02-0.184507D+03-0.386095D+03-0.239102D+03 2-0.535607D+02-0.165278D+04-0.168627D+03-0.239102D+03-0.555520D+03 3-0.184507D+03-0.168627D+03-0.593720D+03-0.254920D+02-0.116909D+03 81 82 83 84 85 1-0.254920D+02-0.691087D+03 0.390844D+01-0.320545D+02 0.392102D+00 2-0.116909D+03 0.390844D+01-0.901140D+02-0.281560D+00-0.254684D+03 3-0.100301D+04-0.320545D+02-0.281560D+00 0.744805D+03 0.341092D+00 86 87 88 89 90 1-0.254684D+03 0.341092D+00-0.248434D+03 0.270057D+01 0.620292D+02 2-0.302958D+01-0.200651D+03 0.270057D+01 0.107391D+03-0.230618D+00 3-0.200651D+03-0.249914D+00 0.620292D+02-0.230618D+00-0.112255D+04 91 92 93 94 95 1 0.384604D+03 0.268574D+01-0.320397D+01 0.804443D+00-0.248195D+01 2 0.268574D+01-0.278985D+04-0.482250D+01-0.248195D+01 0.461695D+01 3-0.320397D+01-0.482250D+01 0.917157D+03-0.305881D+00 0.170499D+01 96 97 98 99 100 1-0.305881D+00 0.763591D+00-0.218857D+00 0.357372D+02 0.488555D+02 2 0.170499D+01-0.218857D+00 0.281030D+01 0.157523D+01 0.233441D+01 3 0.512187D+01 0.357372D+02 0.157523D+01 0.784695D+01-0.679823D+00 101 102 103 104 105 1 0.233441D+01-0.679823D+00 0.257608D+03-0.166768D+01-0.153739D+01 2 0.265529D+04 0.233710D+01-0.166768D+01 0.187755D+04-0.168899D+00 3 0.233710D+01 0.103140D+04-0.153739D+01-0.168899D+00 0.118716D+04 106 107 108 109 110 1 0.351950D+00-0.518258D+00 0.754277D+02 0.495695D+02-0.103894D+02 2-0.518258D+00 0.554975D+01 0.272762D+03-0.103894D+02 0.265955D+04 3 0.754277D+02 0.272762D+03 0.396147D+01-0.768019D+00 0.298594D+01 111 112 113 114 115 1-0.768019D+00-0.257767D+03 0.522243D+01 0.128938D+01-0.683841D+00 2 0.298594D+01 0.522243D+01-0.187652D+04-0.156843D+01 0.267904D+00 3 0.103392D+04 0.128938D+01-0.156843D+01-0.118834D+04 0.768639D+02 116 117 118 119 120 1 0.267904D+00 0.768639D+02 0.445424D+02-0.112015D+01-0.100275D+01 2-0.450256D+01-0.272274D+03-0.112015D+01 0.498740D+02-0.786104D+00 3-0.272274D+03-0.278192D+01-0.100275D+01-0.786104D+00 0.615359D+03 121 122 123 124 125 1-0.384416D+02-0.104248D+02 0.366807D+00-0.577621D+00-0.351974D-01 2-0.104248D+02-0.846153D+03-0.730041D+00-0.351974D-01-0.226622D+01 3 0.366807D+00-0.730041D+00-0.452167D+03 0.460710D+02 0.283484D+02 126 127 128 129 130 1 0.460710D+02-0.543495D+02-0.265297D+02 0.571131D+00-0.598572D+01 2 0.283484D+02-0.265297D+02 0.322383D+02 0.747175D+00 0.176168D+02 3-0.193326D+01 0.571131D+00 0.747175D+00-0.312227D+03 0.305823D+00 131 132 133 134 135 1 0.176168D+02 0.305823D+00 0.206900D+00 0.413974D+00-0.604305D+02 2 0.353555D+03 0.148006D+01 0.413974D+00 0.614425D+00-0.219401D+03 3 0.148006D+01 0.122640D+02-0.604305D+02-0.219401D+03-0.615871D+00 136 137 138 139 140 1 0.443363D+02 0.397658D+00-0.104170D+01 0.389298D+02-0.132808D+02 2 0.397658D+00 0.499244D+02-0.100653D+01-0.132808D+02 0.847156D+03 3-0.104170D+01-0.100653D+01 0.615063D+03-0.558005D+00 0.659246D+00 141 142 143 144 145 1-0.558005D+00-0.866733D-01 0.209071D+00 0.462193D+02-0.543741D+02 2 0.659246D+00 0.209071D+00 0.160400D+01-0.286391D+02 0.268486D+02 3 0.453973D+03 0.462193D+02-0.286391D+02 0.514766D+00 0.608264D+00 146 147 148 149 150 1 0.268486D+02 0.608264D+00 0.594632D+01 0.193474D+02 0.143910D+00 2 0.340339D+02 0.457041D+00 0.193474D+02-0.356278D+03-0.499456D+00 3 0.457041D+00-0.311131D+03 0.143910D+00-0.499456D+00-0.131215D+02 151 152 153 154 155 1 0.125932D+00-0.442985D+00-0.616677D+02 0.592500D+01-0.600575D+00 2-0.442985D+00-0.989336D+00 0.219276D+03-0.600575D+00 0.352704D+03 3-0.616677D+02 0.219276D+03-0.952281D+00 0.540902D-01 0.488521D+00 156 157 158 159 160 1 0.540902D-01-0.194107D+00 0.204171D+02 0.741366D-01 0.206620D+00 2 0.488521D+00 0.204171D+02 0.265133D+00-0.817720D-01 0.869583D-01 3 0.529735D+01 0.741366D-01-0.817720D-01-0.263460D+00-0.517432D+02 161 162 163 164 165 1 0.869583D-01-0.517432D+02 0.357832D+02 0.168331D+02-0.339645D+00 2-0.426141D-02-0.156156D+00 0.168331D+02 0.485230D+03 0.330856D+00 3-0.156156D+00-0.387101D-01-0.339645D+00 0.330856D+00 0.297603D+03 166 167 168 169 170 1-0.138766D+02-0.122321D+01 0.216362D+00 0.365748D-01 0.673687D-01 2-0.122321D+01 0.472227D+02 0.271807D+00 0.673687D-01 0.144546D+00 3 0.216362D+00 0.271807D+00-0.436940D+02-0.353404D+02-0.288453D+02 171 172 173 174 175 1-0.353404D+02 0.360120D+02-0.186086D+02-0.331627D+00 0.138851D+02 2-0.288453D+02-0.186086D+02 0.485284D+03 0.287811D+00-0.107193D+01 3-0.334484D-01-0.331627D+00 0.287811D+00 0.297672D+03-0.208922D-01 176 177 178 179 180 1-0.107193D+01-0.208922D-01 0.205368D+00-0.541525D-01-0.354905D+02 2-0.468427D+02-0.263559D-01-0.541525D-01-0.345933D+00 0.287308D+02 3-0.263559D-01 0.438824D+02-0.354905D+02 0.287308D+02 0.226958D+00 181 182 183 184 185 1-0.463732D+00-0.207554D+00-0.925142D-01 0.136591D+00-0.650207D+00 2-0.207554D+00 0.927815D+02 0.591083D-01-0.650207D+00-0.218120D+01 3-0.925142D-01 0.591083D-01 0.569268D+02 0.389891D-01-0.112784D-01 186 187 188 189 1 0.389891D-01 0.520649D-01-0.228887D-01-0.642230D+01 2-0.112784D-01-0.228887D-01 0.566237D-01-0.394702D-02 3-0.540845D+00-0.642230D+01-0.394702D-02-0.758583D-01 Leave Link 106 at Tue Nov 11 06:00:11 2008, MaxMem= 1009254400 cpu: 8.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l716.exe) Dipole =-3.78581946D+00-6.90542998D-04-3.89633211D-04 Polarizability= 7.07311492D+02-7.82521012D-02 4.10401350D+02 -5.18609065D-02 6.97664540D-02 3.77532091D+02 Full mass-weighted force constant matrix: Low frequencies --- -36.9754 -36.8600 -10.9911 -3.3492 -0.0003 0.0000 Low frequencies --- 0.0002 3.7556 4.0363 ****** 4 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 71.1514497 84.6565668 140.9101621 Diagonal vibrational hyperpolarizability: -1334.2697267 414.5978193 254.2041449 Incident light (cm**-1): 0.00 12738.85 15873.02 19455.25 27027.03 Incident light (cm**-1): 30769.23 33898.31 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 -- -36.9439 -36.8357 -10.8593 Red. masses -- 82.8026 82.9608 4.0746 Frc consts -- 0.0666 0.0663 0.0003 IR Inten -- 0.0057 0.0125 0.0000 Raman Activ -- 10.2175 9.7648 3.0800 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 RamAct Fr= 1-- 10.2175 9.7648 3.0800 Dep-P Fr= 1-- 0.7500 0.7500 0.7500 Dep-U Fr= 1-- 0.8571 0.8571 0.8571 RamAct Fr= 2-- 18.1777 19.0204 2.7580 Dep-P Fr= 2-- 0.7499 0.7500 0.7500 Dep-U Fr= 2-- 0.8571 0.8571 0.8571 RamAct Fr= 3-- 32.3179 33.1539 2.4579 Dep-P Fr= 3-- 0.7500 0.7500 0.7500 Dep-U Fr= 3-- 0.8571 0.8571 0.8571 RamAct Fr= 4-- 297.4429 309.3504 1.6268 Dep-P Fr= 4-- 0.7500 0.7500 0.7431 Dep-U Fr= 4-- 0.8571 0.8571 0.8526 RamAct Fr= 5--116209.9608 161589.9844 715.7671 Dep-P Fr= 5-- 0.7404 0.6257 0.3389 Dep-U Fr= 5-- 0.8508 0.7697 0.5062 RamAct Fr= 6-- 3553.5511 4744.7555 313.4990 Dep-P Fr= 6-- 0.7500 0.7500 0.7499 Dep-U Fr= 6-- 0.8571 0.8571 0.8570 RamAct Fr= 7-- 1432.7105 3124.0988 2235.1418 Dep-P Fr= 7-- 0.7500 0.7474 0.7500 Dep-U Fr= 7-- 0.8571 0.8554 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.26 -0.38 0.00 -0.38 -0.26 0.00 0.00 0.00 2 47 0.00 -0.30 0.43 0.00 0.44 0.30 0.00 0.00 0.00 3 47 0.11 0.05 -0.12 -0.16 -0.09 -0.08 0.00 0.00 0.01 4 47 -0.11 0.06 -0.12 0.16 -0.09 -0.08 0.00 0.00 -0.01 5 47 0.16 0.08 -0.10 0.11 -0.12 -0.06 0.00 0.01 0.00 6 47 0.22 -0.05 0.07 -0.04 0.06 0.05 0.01 -0.01 0.03 7 47 0.04 -0.04 0.07 0.22 0.06 0.05 -0.01 -0.01 -0.03 8 47 -0.22 -0.05 0.07 0.04 0.07 0.04 0.01 0.01 -0.03 9 47 -0.04 -0.04 0.07 -0.22 0.07 0.05 -0.01 0.01 0.03 10 47 -0.16 0.08 -0.09 -0.11 -0.12 -0.06 0.00 -0.01 0.00 11 7 0.00 -0.07 0.20 0.00 0.10 0.13 0.00 0.00 0.00 12 6 -0.01 -0.07 0.16 0.01 0.11 0.11 0.00 0.00 0.24 13 6 0.01 -0.07 0.16 -0.02 0.11 0.11 0.00 0.00 -0.24 14 6 -0.01 -0.08 0.08 0.01 0.12 0.05 0.00 0.00 0.25 15 1 -0.02 -0.07 0.18 0.02 0.10 0.12 0.00 0.00 0.43 16 6 0.01 -0.08 0.08 -0.02 0.12 0.05 0.00 0.00 -0.25 17 1 0.01 -0.07 0.18 -0.02 0.10 0.12 0.00 0.00 -0.43 18 6 0.00 -0.09 0.04 0.00 0.13 0.02 0.00 0.00 0.00 19 1 -0.02 -0.09 0.05 0.03 0.13 0.03 0.00 0.00 0.44 20 1 0.02 -0.09 0.05 -0.03 0.13 0.03 0.00 0.00 -0.44 21 1 0.00 -0.10 -0.03 0.00 0.15 -0.02 0.00 0.00 0.00 4 5 6 A A A Frequencies -- -3.2015 5.7219 12.6007 Red. masses -- 30.0635 106.3262 8.7771 Frc consts -- 0.0002 0.0021 0.0008 IR Inten -- 0.0001 0.0004 0.4387 Raman Activ -- 6.3678 3.4184 0.0023 Depolar (P) -- 0.7500 0.7500 0.7489 Depolar (U) -- 0.8571 0.8571 0.8564 RamAct Fr= 1-- 6.3678 3.4184 0.0023 Dep-P Fr= 1-- 0.7500 0.7500 0.7489 Dep-U Fr= 1-- 0.8571 0.8571 0.8564 RamAct Fr= 2-- 9.3421 5.3368 0.0844 Dep-P Fr= 2-- 0.7500 0.7497 0.7500 Dep-U Fr= 2-- 0.8571 0.8570 0.8571 RamAct Fr= 3-- 12.2428 7.4910 0.2805 Dep-P Fr= 3-- 0.7500 0.7487 0.7500 Dep-U Fr= 3-- 0.8571 0.8563 0.8571 RamAct Fr= 4-- 21.9275 15.7403 4.5633 Dep-P Fr= 4-- 0.7500 0.7276 0.7500 Dep-U Fr= 4-- 0.8571 0.8423 0.8571 RamAct Fr= 5-- 6318.2476 *********** 15177.2083 Dep-P Fr= 5-- 0.3391 0.3337 0.6769 Dep-U Fr= 5-- 0.5064 0.5004 0.8073 RamAct Fr= 6-- 8512.8235 6497.8341 207.5538 Dep-P Fr= 6-- 0.7500 0.6353 0.7492 Dep-U Fr= 6-- 0.8571 0.7770 0.8566 RamAct Fr= 7-- 0.6035 5762.1623 353.9413 Dep-P Fr= 7-- 0.6321 0.7444 0.7479 Dep-U Fr= 7-- 0.7746 0.8535 0.8558 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.07 0.00 2 47 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 3 47 0.00 0.00 0.02 0.14 0.48 0.00 -0.06 -0.02 0.00 4 47 0.00 0.00 -0.02 0.15 -0.48 0.00 0.06 -0.02 0.00 5 47 0.00 0.00 0.00 -0.15 0.00 0.48 0.00 -0.02 0.00 6 47 -0.06 0.18 -0.17 0.00 -0.01 -0.01 -0.04 0.05 0.00 7 47 0.06 0.18 0.17 0.00 0.02 -0.01 0.04 0.05 0.00 8 47 -0.06 -0.18 0.17 0.00 0.01 0.01 0.04 0.05 0.00 9 47 0.06 -0.18 -0.17 0.00 -0.01 0.01 -0.04 0.05 0.00 10 47 0.00 0.00 0.00 -0.15 0.00 -0.48 0.00 -0.02 0.00 11 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 12 6 0.00 0.00 0.21 0.00 -0.01 0.01 -0.12 -0.13 0.00 13 6 0.00 0.00 -0.20 0.01 -0.01 0.00 0.12 -0.13 0.00 14 6 0.00 0.01 0.22 0.00 -0.02 0.01 -0.12 -0.27 -0.01 15 1 0.00 0.00 0.37 -0.01 -0.01 0.01 -0.21 -0.07 0.00 16 6 0.00 0.01 -0.21 0.01 -0.02 0.01 0.12 -0.27 -0.01 17 1 0.00 0.00 -0.37 0.02 -0.01 0.00 0.21 -0.07 0.00 18 6 0.00 0.01 0.01 0.01 -0.02 0.01 0.00 -0.34 -0.01 19 1 0.00 0.01 0.39 -0.01 -0.02 0.02 -0.21 -0.32 -0.01 20 1 0.00 0.01 -0.38 0.02 -0.02 0.01 0.22 -0.32 -0.01 21 1 0.00 0.01 0.01 0.01 -0.03 0.02 0.00 -0.45 -0.01 7 8 9 A A A Frequencies -- 13.1339 51.3977 52.2419 Red. masses -- 8.8989 16.9375 23.7129 Frc consts -- 0.0009 0.0264 0.0381 IR Inten -- 0.7871 1.0575 0.4891 Raman Activ -- 1.3467 4.9250 0.4473 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 RamAct Fr= 1-- 1.3467 4.9250 0.4473 Dep-P Fr= 1-- 0.7500 0.7500 0.7499 Dep-U Fr= 1-- 0.8571 0.8571 0.8571 RamAct Fr= 2-- 0.5504 4.9220 1.0411 Dep-P Fr= 2-- 0.7493 0.7492 0.7499 Dep-U Fr= 2-- 0.8567 0.8566 0.8571 RamAct Fr= 3-- 0.4073 9.3320 2.5293 Dep-P Fr= 3-- 0.7499 0.7498 0.7498 Dep-U Fr= 3-- 0.8571 0.8570 0.8570 RamAct Fr= 4-- 0.2334 33.1927 15.2209 Dep-P Fr= 4-- 0.7495 0.7483 0.7473 Dep-U Fr= 4-- 0.8568 0.8560 0.8554 RamAct Fr= 5-- 9418.9559 43737.3296 28873.6935 Dep-P Fr= 5-- 0.7498 0.7218 0.6771 Dep-U Fr= 5-- 0.8570 0.8385 0.8075 RamAct Fr= 6-- 166.3172 140.5386 297.7021 Dep-P Fr= 6-- 0.7497 0.7464 0.7482 Dep-U Fr= 6-- 0.8569 0.8548 0.8560 RamAct Fr= 7-- 10.0849 231.5762 583.7652 Dep-P Fr= 7-- 0.7487 0.7433 0.7468 Dep-U Fr= 7-- 0.8563 0.8528 0.8551 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.08 0.00 0.00 0.21 0.00 0.27 0.01 2 47 0.00 0.00 -0.05 0.00 0.00 0.18 0.00 0.24 0.00 3 47 0.00 0.00 -0.02 0.00 0.00 -0.05 0.05 -0.02 0.00 4 47 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.05 -0.02 0.00 5 47 0.06 0.00 -0.02 -0.04 0.00 -0.01 0.00 -0.07 0.00 6 47 0.04 0.00 0.05 0.01 -0.02 -0.08 -0.02 -0.10 -0.02 7 47 0.04 0.00 0.05 0.01 0.02 -0.08 0.03 -0.10 0.02 8 47 -0.04 0.00 0.05 -0.01 -0.01 -0.08 0.02 -0.10 -0.02 9 47 -0.04 0.00 0.05 -0.01 0.02 -0.08 -0.02 -0.10 0.02 10 47 -0.06 0.00 -0.02 0.05 0.00 -0.02 0.00 -0.07 0.00 11 7 0.00 0.00 -0.03 0.00 -0.01 0.38 0.00 0.27 0.01 12 6 0.00 0.00 -0.12 0.00 0.00 0.24 -0.16 0.18 0.01 13 6 0.00 0.00 -0.12 0.00 0.00 0.24 0.16 0.18 0.01 14 6 0.00 0.01 -0.31 0.00 0.00 -0.07 -0.17 -0.02 0.00 15 1 0.00 0.00 -0.04 0.00 -0.01 0.36 -0.29 0.26 0.01 16 6 0.00 0.01 -0.31 0.00 0.00 -0.07 0.16 -0.02 0.00 17 1 0.00 0.00 -0.04 -0.01 -0.01 0.36 0.28 0.26 0.01 18 6 0.00 0.01 -0.40 0.00 0.00 -0.24 0.00 -0.11 -0.01 19 1 0.00 0.01 -0.37 0.00 0.00 -0.18 -0.30 -0.09 0.00 20 1 0.00 0.01 -0.37 -0.01 0.00 -0.18 0.29 -0.09 0.00 21 1 0.00 0.01 -0.55 0.00 0.01 -0.48 0.00 -0.26 -0.01 10 11 12 A A A Frequencies -- 56.4269 60.7969 65.9146 Red. masses -- 106.8983 11.9253 105.8520 Frc consts -- 0.2005 0.0260 0.2710 IR Inten -- 0.0000 1.1369 0.0308 Raman Activ -- 0.0002 15.6460 4.5289 Depolar (P) -- 0.7070 0.3792 0.7500 Depolar (U) -- 0.8283 0.5499 0.8571 RamAct Fr= 1-- 0.0002 15.6460 4.5289 Dep-P Fr= 1-- 0.7070 0.3792 0.7500 Dep-U Fr= 1-- 0.8283 0.5499 0.8571 RamAct Fr= 2-- 0.0003 34.0063 7.9685 Dep-P Fr= 2-- 0.6797 0.3840 0.7500 Dep-U Fr= 2-- 0.8093 0.5549 0.8571 RamAct Fr= 3-- 0.0004 79.0111 10.3877 Dep-P Fr= 3-- 0.6437 0.3782 0.7500 Dep-U Fr= 3-- 0.7832 0.5489 0.8571 RamAct Fr= 4-- 0.0064 5209.8371 33.1524 Dep-P Fr= 4-- 0.3310 0.3420 0.7493 Dep-U Fr= 4-- 0.4973 0.5097 0.8567 RamAct Fr= 5-- 1.3215 *********** 210983.8531 Dep-P Fr= 5-- 0.6002 0.3320 0.6641 Dep-U Fr= 5-- 0.7502 0.4985 0.7981 RamAct Fr= 6-- 21.0663 30557.3865 1461.4635 Dep-P Fr= 6-- 0.7493 0.0726 0.7494 Dep-U Fr= 6-- 0.8567 0.1353 0.8568 RamAct Fr= 7-- 96.7961 160431.6497 179.0647 Dep-P Fr= 7-- 0.7488 0.1143 0.7313 Dep-U Fr= 7-- 0.8563 0.2052 0.8448 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 -0.03 0.00 2 47 0.00 0.00 0.00 0.10 0.00 0.00 0.00 -0.10 -0.01 3 47 0.00 0.00 0.35 0.05 0.02 0.00 -0.32 0.33 0.02 4 47 0.00 0.00 -0.35 0.05 -0.02 0.00 0.32 0.33 0.02 5 47 0.00 0.35 0.00 0.05 0.00 -0.02 0.03 0.23 0.03 6 47 0.00 -0.25 -0.25 0.01 0.02 -0.02 -0.19 -0.24 0.05 7 47 0.00 -0.25 0.25 0.01 -0.02 -0.02 0.23 -0.26 -0.09 8 47 0.00 0.25 0.25 0.01 -0.02 0.02 0.19 -0.24 0.05 9 47 0.00 0.25 -0.25 0.01 0.02 0.02 -0.22 -0.25 -0.09 10 47 0.00 -0.35 0.00 0.05 0.00 0.01 -0.03 0.23 0.03 11 7 0.00 0.00 0.00 -0.28 0.00 0.00 0.00 -0.03 -0.01 12 6 0.00 0.00 0.00 -0.29 0.00 0.00 0.01 -0.02 0.00 13 6 0.00 0.00 0.00 -0.29 0.00 0.00 -0.02 -0.02 0.00 14 6 0.00 0.00 0.00 -0.29 0.00 0.00 0.01 0.00 0.00 15 1 0.00 0.00 0.00 -0.30 0.00 0.00 0.03 -0.03 0.00 16 6 0.00 0.00 0.00 -0.30 0.00 0.00 -0.02 0.00 0.00 17 1 0.00 0.00 0.00 -0.30 0.00 0.00 -0.04 -0.03 -0.01 18 6 0.00 0.00 0.00 -0.30 0.00 0.00 0.00 0.01 0.00 19 1 0.00 0.00 0.00 -0.29 0.00 0.00 0.03 0.01 0.00 20 1 0.00 0.00 0.00 -0.29 0.00 0.00 -0.04 0.01 0.00 21 1 0.00 0.00 0.00 -0.30 0.00 0.00 0.00 0.03 0.01 13 14 15 A A A Frequencies -- 65.9869 68.4323 70.9661 Red. masses -- 104.4160 106.8775 105.9960 Frc consts -- 0.2679 0.2949 0.3145 IR Inten -- 0.0292 0.0000 0.0002 Raman Activ -- 4.2248 2.0423 2.2416 Depolar (P) -- 0.7500 0.7500 0.7494 Depolar (U) -- 0.8571 0.8571 0.8568 RamAct Fr= 1-- 4.2248 2.0423 2.2416 Dep-P Fr= 1-- 0.7500 0.7500 0.7494 Dep-U Fr= 1-- 0.8571 0.8571 0.8568 RamAct Fr= 2-- 7.6216 3.1962 3.6757 Dep-P Fr= 2-- 0.7500 0.7500 0.7488 Dep-U Fr= 2-- 0.8571 0.8571 0.8564 RamAct Fr= 3-- 10.0147 4.3542 4.9060 Dep-P Fr= 3-- 0.7500 0.7500 0.7498 Dep-U Fr= 3-- 0.8571 0.8571 0.8570 RamAct Fr= 4-- 40.5006 6.8094 11.7825 Dep-P Fr= 4-- 0.7497 0.7469 0.5815 Dep-U Fr= 4-- 0.8569 0.8551 0.7354 RamAct Fr= 5--135504.3206 1310.5097 157537.6913 Dep-P Fr= 5-- 0.6987 0.3600 0.3325 Dep-U Fr= 5-- 0.8226 0.5294 0.4991 RamAct Fr= 6-- 157.1156 13978.2230 13247.1559 Dep-P Fr= 6-- 0.7478 0.7500 0.6477 Dep-U Fr= 6-- 0.8557 0.8571 0.7862 RamAct Fr= 7-- 70.5501 25553.5922 61861.5244 Dep-P Fr= 7-- 0.7327 0.7500 0.6032 Dep-U Fr= 7-- 0.8457 0.8571 0.7525 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 2 47 0.00 0.01 -0.08 0.00 0.00 0.00 0.01 0.00 -0.01 3 47 0.03 -0.03 0.23 0.00 0.00 -0.13 0.46 -0.14 0.00 4 47 -0.03 -0.03 0.23 0.00 0.00 0.13 0.46 0.14 0.00 5 47 0.32 -0.02 0.33 0.00 0.13 0.00 -0.46 0.00 -0.14 6 47 0.23 0.09 -0.25 0.47 0.08 -0.08 0.00 -0.09 -0.09 7 47 0.19 -0.05 -0.24 -0.47 0.08 0.08 -0.01 0.09 -0.09 8 47 -0.23 0.09 -0.25 0.47 -0.08 0.08 0.00 0.09 0.09 9 47 -0.19 -0.05 -0.24 -0.47 -0.08 -0.08 0.00 -0.09 0.09 10 47 -0.32 -0.02 0.33 0.00 -0.13 0.00 -0.46 0.00 0.15 11 7 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.04 12 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.01 0.00 0.02 13 6 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.02 14 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 15 1 -0.01 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.04 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.04 18 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.02 19 1 -0.01 0.00 0.03 0.00 0.00 -0.01 0.01 0.00 -0.02 20 1 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.02 21 1 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.05 16 17 18 A A A Frequencies -- 72.2289 78.8672 89.2066 Red. masses -- 8.0567 46.5329 6.1802 Frc consts -- 0.0248 0.1705 0.0290 IR Inten -- 0.0161 5.3519 0.6563 Raman Activ -- 9.6526 19.6413 1.1114 Depolar (P) -- 0.7499 0.3673 0.7496 Depolar (U) -- 0.8571 0.5373 0.8569 RamAct Fr= 1-- 9.6526 19.6413 1.1114 Dep-P Fr= 1-- 0.7499 0.3673 0.7496 Dep-U Fr= 1-- 0.8571 0.5373 0.8569 RamAct Fr= 2-- 8.1561 55.6910 3.3909 Dep-P Fr= 2-- 0.7483 0.3532 0.7498 Dep-U Fr= 2-- 0.8560 0.5221 0.8570 RamAct Fr= 3-- 13.8634 79.8293 6.0454 Dep-P Fr= 3-- 0.7498 0.3503 0.7498 Dep-U Fr= 3-- 0.8570 0.5189 0.8570 RamAct Fr= 4-- 75.5196 2798.4729 98.8339 Dep-P Fr= 4-- 0.7497 0.3379 0.7491 Dep-U Fr= 4-- 0.8570 0.5051 0.8566 RamAct Fr= 5-- 44621.8718 *********** 37141.7168 Dep-P Fr= 5-- 0.6400 0.3328 0.7451 Dep-U Fr= 5-- 0.7805 0.4994 0.8540 RamAct Fr= 6-- 363.4017 4370.2775 1350.5025 Dep-P Fr= 6-- 0.7500 0.2127 0.7499 Dep-U Fr= 6-- 0.8571 0.3508 0.8571 RamAct Fr= 7-- 57.6983 16304.9805 29.9165 Dep-P Fr= 7-- 0.7303 0.0003 0.7483 Dep-U Fr= 7-- 0.8441 0.0006 0.8561 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.12 -0.03 0.00 0.00 0.00 0.09 0.00 2 47 0.00 0.00 0.09 0.51 0.00 0.00 0.00 0.05 0.00 3 47 0.00 0.00 -0.04 -0.03 0.12 0.00 -0.02 -0.01 0.00 4 47 0.00 0.00 -0.04 -0.03 -0.12 0.00 0.02 -0.01 0.00 5 47 0.01 0.00 -0.02 -0.02 0.00 -0.12 0.00 -0.02 0.00 6 47 0.02 0.00 -0.01 -0.14 0.00 0.00 -0.01 0.00 0.01 7 47 0.02 0.00 -0.01 -0.14 0.00 0.00 0.01 0.00 -0.01 8 47 -0.02 0.00 -0.01 -0.14 -0.01 0.00 0.01 0.00 0.01 9 47 -0.02 0.00 -0.01 -0.14 0.01 0.00 -0.01 0.00 -0.01 10 47 -0.01 0.00 -0.02 -0.02 0.00 0.12 0.00 -0.02 0.00 11 7 0.00 0.00 -0.40 0.22 0.00 0.00 0.00 -0.31 0.00 12 6 0.00 0.00 -0.26 0.23 0.01 0.00 0.17 -0.21 0.00 13 6 0.00 0.00 -0.26 0.24 0.00 0.00 -0.17 -0.21 0.00 14 6 0.00 0.00 0.06 0.23 0.00 0.00 0.18 0.00 0.00 15 1 0.00 0.00 -0.39 0.23 0.01 0.00 0.31 -0.30 0.00 16 6 0.00 0.00 0.06 0.24 0.00 0.00 -0.18 0.00 0.00 17 1 0.00 0.00 -0.39 0.24 0.00 0.00 -0.31 -0.30 0.00 18 6 0.00 0.00 0.23 0.24 0.00 0.00 0.00 0.11 0.00 19 1 0.00 0.00 0.17 0.23 0.00 0.00 0.33 0.08 0.00 20 1 0.00 0.00 0.17 0.24 0.00 0.00 -0.33 0.08 0.00 21 1 0.00 0.00 0.50 0.24 0.00 0.00 0.00 0.27 0.00 19 20 21 A A A Frequencies -- 95.8288 95.8580 106.8669 Red. masses -- 89.7490 98.1374 27.0692 Frc consts -- 0.4856 0.5313 0.1821 IR Inten -- 0.4282 0.4935 9.4252 Raman Activ -- 0.0569 0.0644 2.0833 Depolar (P) -- 0.7479 0.7410 0.3723 Depolar (U) -- 0.8558 0.8512 0.5426 RamAct Fr= 1-- 0.0569 0.0644 2.0833 Dep-P Fr= 1-- 0.7479 0.7410 0.3723 Dep-U Fr= 1-- 0.8558 0.8512 0.5426 RamAct Fr= 2-- 0.4563 0.5513 1.4984 Dep-P Fr= 2-- 0.7493 0.7456 0.2605 Dep-U Fr= 2-- 0.8567 0.8543 0.4133 RamAct Fr= 3-- 0.0074 0.0254 8.7279 Dep-P Fr= 3-- 0.6825 0.6287 0.2623 Dep-U Fr= 3-- 0.8113 0.7720 0.4156 RamAct Fr= 4-- 0.7875 0.4894 114.8987 Dep-P Fr= 4-- 0.7316 0.5845 0.2886 Dep-U Fr= 4-- 0.8450 0.7378 0.4479 RamAct Fr= 5-- 3283.9669 14650.1581 *********** Dep-P Fr= 5-- 0.3675 0.3364 0.3325 Dep-U Fr= 5-- 0.5374 0.5034 0.4991 RamAct Fr= 6-- 112.6472 44.5508 45059.6384 Dep-P Fr= 6-- 0.7400 0.6233 0.2444 Dep-U Fr= 6-- 0.8505 0.7679 0.3928 RamAct Fr= 7-- 1062.5483 551.5136 237490.0289 Dep-P Fr= 7-- 0.7435 0.6812 0.1926 Dep-U Fr= 7-- 0.8529 0.8103 0.3230 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 -0.07 0.05 0.00 0.04 0.09 0.28 0.00 0.00 2 47 0.00 -0.11 0.07 0.00 0.06 0.12 0.11 0.00 0.00 3 47 0.30 0.24 0.10 -0.18 -0.14 0.20 -0.08 0.03 0.00 4 47 -0.30 0.24 0.10 0.18 -0.14 0.20 -0.08 -0.03 0.00 5 47 0.17 -0.19 -0.13 0.32 0.11 -0.25 -0.08 0.00 -0.03 6 47 -0.33 0.10 -0.14 -0.10 0.12 0.04 0.03 -0.10 0.10 7 47 0.09 -0.04 0.11 -0.35 -0.15 -0.11 0.03 0.10 0.10 8 47 0.33 0.10 -0.14 0.09 0.12 0.04 0.03 0.10 -0.10 9 47 -0.09 -0.04 0.11 0.34 -0.15 -0.10 0.03 -0.10 -0.10 10 47 -0.17 -0.19 -0.13 -0.32 0.11 -0.24 -0.08 0.00 0.03 11 7 0.00 -0.13 0.04 0.01 0.08 0.07 -0.24 0.00 0.00 12 6 0.07 -0.09 0.03 -0.03 0.05 0.05 -0.27 -0.01 0.00 13 6 -0.07 -0.09 0.03 0.05 0.05 0.05 -0.27 0.01 0.00 14 6 0.07 0.00 0.00 -0.03 0.00 0.00 -0.27 -0.01 0.00 15 1 0.12 -0.12 0.04 -0.06 0.07 0.07 -0.28 0.00 0.00 16 6 -0.08 0.00 0.00 0.05 0.00 0.00 -0.27 0.00 0.00 17 1 -0.12 -0.12 0.04 0.08 0.07 0.07 -0.28 0.00 0.00 18 6 0.00 0.04 -0.02 0.01 -0.02 -0.04 -0.28 0.00 0.00 19 1 0.13 0.03 -0.01 -0.07 -0.02 -0.02 -0.27 0.00 0.00 20 1 -0.13 0.03 -0.01 0.08 -0.02 -0.02 -0.27 0.00 0.00 21 1 0.00 0.10 -0.04 0.01 -0.06 -0.08 -0.28 0.00 0.00 22 23 24 A A A Frequencies -- 112.9175 113.0568 115.7379 Red. masses -- 97.7490 79.6245 106.8452 Frc consts -- 0.7343 0.5996 0.8432 IR Inten -- 0.0087 0.0004 0.0000 Raman Activ -- 1.0071 0.7847 0.0848 Depolar (P) -- 0.7500 0.7499 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 RamAct Fr= 1-- 1.0071 0.7847 0.0848 Dep-P Fr= 1-- 0.7500 0.7499 0.7499 Dep-U Fr= 1-- 0.8571 0.8571 0.8571 RamAct Fr= 2-- 1.1961 1.0805 0.0751 Dep-P Fr= 2-- 0.7498 0.7499 0.7496 Dep-U Fr= 2-- 0.8570 0.8571 0.8569 RamAct Fr= 3-- 2.3704 2.2455 0.0547 Dep-P Fr= 3-- 0.7499 0.7500 0.7493 Dep-U Fr= 3-- 0.8571 0.8571 0.8567 RamAct Fr= 4-- 0.0112 0.7119 0.1502 Dep-P Fr= 4-- 0.4573 0.7464 0.7350 Dep-U Fr= 4-- 0.6276 0.8548 0.8473 RamAct Fr= 5-- 8191.4957 10102.6711 8948.7466 Dep-P Fr= 5-- 0.7500 0.7440 0.3434 Dep-U Fr= 5-- 0.8571 0.8532 0.5112 RamAct Fr= 6-- 1416.6269 2334.8459 2583.2105 Dep-P Fr= 6-- 0.7498 0.7498 0.7500 Dep-U Fr= 6-- 0.8570 0.8570 0.8571 RamAct Fr= 7-- 2146.8139 8065.9691 219.4114 Dep-P Fr= 7-- 0.7500 0.7500 0.7498 Dep-U Fr= 7-- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.37 0.02 -0.25 0.00 0.00 0.00 0.48 4 47 0.00 0.00 0.36 -0.02 -0.25 -0.01 0.00 0.00 -0.49 5 47 -0.02 0.00 -0.28 0.00 0.32 0.00 0.00 -0.49 0.00 6 47 0.10 -0.33 -0.04 -0.10 -0.02 -0.30 0.13 0.01 -0.01 7 47 0.10 0.33 -0.03 0.09 -0.04 0.30 -0.13 0.01 0.01 8 47 -0.10 -0.33 -0.04 0.10 -0.03 -0.30 0.13 -0.01 0.01 9 47 -0.11 0.33 -0.03 -0.10 -0.03 0.30 -0.13 -0.01 -0.01 10 47 0.02 0.01 -0.28 0.00 0.33 0.00 0.00 0.48 0.00 11 7 0.00 0.00 -0.12 0.00 -0.17 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.09 0.09 -0.12 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.09 -0.09 -0.12 0.00 0.00 0.00 0.01 14 6 0.00 0.00 0.01 0.09 -0.01 0.00 0.00 0.00 -0.01 15 1 0.00 0.00 -0.13 0.16 -0.16 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.01 -0.09 -0.01 0.00 0.00 0.00 0.01 17 1 0.00 0.00 -0.13 -0.16 -0.16 0.00 0.00 0.00 0.01 18 6 0.00 0.00 0.06 0.00 0.05 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.04 0.17 0.03 0.00 0.00 0.00 -0.01 20 1 0.00 0.00 0.04 -0.17 0.03 0.00 0.00 0.00 0.01 21 1 0.00 0.00 0.15 0.00 0.13 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 125.5960 126.3577 135.8405 Red. masses -- 106.9021 106.0832 106.1581 Frc consts -- 0.9935 0.9979 1.1541 IR Inten -- 0.0366 2.6850 0.4672 Raman Activ -- 0.2646 8.7391 0.0146 Depolar (P) -- 0.2196 0.0215 0.7443 Depolar (U) -- 0.3602 0.0420 0.8534 RamAct Fr= 1-- 0.2646 8.7391 0.0146 Dep-P Fr= 1-- 0.2196 0.0215 0.7443 Dep-U Fr= 1-- 0.3602 0.0420 0.8534 RamAct Fr= 2-- 0.3086 16.0810 0.4303 Dep-P Fr= 2-- 0.0907 0.0413 0.7496 Dep-U Fr= 2-- 0.1663 0.0793 0.8569 RamAct Fr= 3-- 0.8901 60.9226 0.0464 Dep-P Fr= 3-- 0.1242 0.1394 0.7419 Dep-U Fr= 3-- 0.2210 0.2446 0.8518 RamAct Fr= 4-- 7.3133 902.8719 0.2264 Dep-P Fr= 4-- 0.2283 0.2649 0.7169 Dep-U Fr= 4-- 0.3717 0.4189 0.8351 RamAct Fr= 5--937773.4854 *********** 6910.0693 Dep-P Fr= 5-- 0.3353 0.3333 0.7069 Dep-U Fr= 5-- 0.5023 0.4999 0.8283 RamAct Fr= 6-- 4992.0220 9181.6931 18.8111 Dep-P Fr= 6-- 0.4074 0.1297 0.7406 Dep-U Fr= 6-- 0.5790 0.2296 0.8510 RamAct Fr= 7-- 10025.4880 28820.6211 362.5609 Dep-P Fr= 7-- 0.6644 0.3464 0.7486 Dep-U Fr= 7-- 0.7983 0.5145 0.8562 Atom AN X Y Z X Y Z X Y Z 1 47 -0.01 0.00 0.00 -0.10 0.00 0.00 0.00 0.02 0.00 2 47 0.05 0.00 0.00 0.42 0.00 0.00 0.00 0.00 0.00 3 47 0.11 -0.07 0.00 -0.19 -0.40 0.00 -0.31 0.25 -0.02 4 47 0.11 0.07 0.00 -0.18 0.39 0.00 0.31 0.25 -0.02 5 47 -0.15 0.00 0.03 -0.15 0.00 0.40 0.02 -0.24 0.02 6 47 0.01 0.34 0.33 0.08 0.00 -0.08 0.19 -0.03 -0.31 7 47 0.01 -0.34 0.33 0.08 0.00 -0.08 -0.22 0.01 0.31 8 47 0.01 -0.34 -0.33 0.08 0.00 0.08 -0.19 -0.03 -0.31 9 47 0.01 0.34 -0.33 0.08 0.00 0.08 0.22 0.02 0.31 10 47 -0.15 0.00 -0.03 -0.15 0.00 -0.40 -0.02 -0.24 0.02 11 7 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.03 0.00 12 6 0.00 0.00 0.00 0.03 0.00 0.00 0.01 -0.02 0.00 13 6 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 -0.02 0.00 14 6 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 15 1 0.00 0.00 0.00 0.03 0.00 0.00 0.03 -0.03 0.00 16 6 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 17 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 -0.03 0.00 18 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.01 0.00 19 1 0.00 0.00 0.00 0.03 0.00 0.00 0.03 0.01 0.00 20 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.01 0.00 21 1 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.02 0.00 28 29 30 A A A Frequencies -- 135.9508 139.4812 141.9042 Red. masses -- 106.6385 60.6664 94.2433 Frc consts -- 1.1613 0.6954 1.1181 IR Inten -- 0.4719 4.0335 0.4070 Raman Activ -- 0.0346 4.9209 50.5571 Depolar (P) -- 0.7489 0.3227 0.0057 Depolar (U) -- 0.8564 0.4880 0.0114 RamAct Fr= 1-- 0.0346 4.9209 50.5571 Dep-P Fr= 1-- 0.7489 0.3227 0.0057 Dep-U Fr= 1-- 0.8564 0.4880 0.0114 RamAct Fr= 2-- 0.5167 24.2902 100.3349 Dep-P Fr= 2-- 0.7497 0.3427 0.0187 Dep-U Fr= 2-- 0.8570 0.5105 0.0368 RamAct Fr= 3-- 0.0325 50.3405 148.0037 Dep-P Fr= 3-- 0.7433 0.3478 0.0233 Dep-U Fr= 3-- 0.8528 0.5160 0.0455 RamAct Fr= 4-- 0.1515 632.5334 10185.7848 Dep-P Fr= 4-- 0.7167 0.3510 0.2622 Dep-U Fr= 4-- 0.8350 0.5196 0.4155 RamAct Fr= 5-- 1165.6271 *********** *********** Dep-P Fr= 5-- 0.5837 0.3333 0.3324 Dep-U Fr= 5-- 0.7371 0.4999 0.4990 RamAct Fr= 6-- 23.8841 34706.9257 163140.0415 Dep-P Fr= 6-- 0.7459 0.0219 0.1444 Dep-U Fr= 6-- 0.8544 0.0428 0.2524 RamAct Fr= 7-- 208.0306 231018.4931 414534.4677 Dep-P Fr= 7-- 0.7493 0.0411 0.1170 Dep-U Fr= 7-- 0.8567 0.0790 0.2095 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.01 0.44 0.00 0.00 -0.21 0.00 0.00 2 47 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 3 47 0.02 -0.02 -0.24 0.12 -0.10 0.00 0.21 -0.16 0.00 4 47 -0.02 -0.02 -0.24 0.12 0.10 0.00 0.21 0.16 0.00 5 47 0.31 0.02 0.25 0.12 0.00 0.10 0.21 0.00 0.16 6 47 -0.23 -0.31 0.01 -0.19 0.11 -0.11 -0.17 -0.23 0.23 7 47 -0.20 0.31 -0.03 -0.20 -0.11 -0.11 -0.17 0.23 0.23 8 47 0.22 -0.31 0.02 -0.19 -0.10 0.11 -0.17 0.23 -0.23 9 47 0.20 0.31 -0.03 -0.19 0.10 0.11 -0.17 -0.23 -0.23 10 47 -0.31 0.02 0.25 0.12 0.00 -0.10 0.21 0.00 -0.16 11 7 0.00 0.00 -0.02 -0.17 0.00 0.00 0.09 0.00 0.00 12 6 0.00 0.00 -0.01 -0.20 -0.01 0.00 0.10 0.01 0.00 13 6 0.00 0.00 -0.01 -0.20 0.01 0.00 0.11 -0.01 0.00 14 6 0.00 0.00 0.00 -0.21 -0.01 0.00 0.11 0.00 0.00 15 1 0.00 0.00 -0.02 -0.22 0.00 0.00 0.11 0.00 0.00 16 6 0.00 0.00 0.00 -0.21 0.01 0.00 0.11 0.00 0.00 17 1 0.00 0.00 -0.02 -0.21 0.00 0.00 0.11 0.00 0.00 18 6 0.00 0.00 0.01 -0.22 0.00 0.00 0.11 0.00 0.00 19 1 0.00 0.00 0.01 -0.20 0.00 0.00 0.10 0.00 0.00 20 1 0.00 0.00 0.01 -0.20 0.00 0.00 0.10 0.00 0.00 21 1 0.00 0.00 0.03 -0.22 0.00 0.00 0.11 0.00 0.00 31 32 33 A A A Frequencies -- 388.1513 432.5273 630.2864 Red. masses -- 2.5300 3.6535 7.1391 Frc consts -- 0.2246 0.4027 1.6710 IR Inten -- 0.0000 0.7145 32.6631 Raman Activ -- 0.0430 2.7681 8.6674 Depolar (P) -- 0.7494 0.7498 0.3832 Depolar (U) -- 0.8567 0.8570 0.5541 RamAct Fr= 1-- 0.0430 2.7681 8.6674 Dep-P Fr= 1-- 0.7494 0.7498 0.3832 Dep-U Fr= 1-- 0.8567 0.8570 0.5541 RamAct Fr= 2-- 0.0347 3.7867 15.2663 Dep-P Fr= 2-- 0.7403 0.7489 0.2983 Dep-U Fr= 2-- 0.8508 0.8564 0.4596 RamAct Fr= 3-- 0.0067 10.7382 15.5245 Dep-P Fr= 3-- 0.6438 0.7500 0.2449 Dep-U Fr= 3-- 0.7833 0.8571 0.3935 RamAct Fr= 4-- 0.0088 125.0252 326.4284 Dep-P Fr= 4-- 0.7144 0.7500 0.3829 Dep-U Fr= 4-- 0.8334 0.8571 0.5538 RamAct Fr= 5-- 18.9657 90142.1017 *********** Dep-P Fr= 5-- 0.7226 0.7342 0.3327 Dep-U Fr= 5-- 0.8390 0.8467 0.4993 RamAct Fr= 6-- 3367.4744 275.1891 43142.0924 Dep-P Fr= 6-- 0.7500 0.7485 0.0694 Dep-U Fr= 6-- 0.8571 0.8562 0.1298 RamAct Fr= 7-- 7753.1066 90.5870 212559.3304 Dep-P Fr= 7-- 0.7500 0.7248 0.6136 Dep-U Fr= 7-- 0.8571 0.8404 0.7605 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.28 0.40 0.00 0.00 12 6 0.00 0.00 0.18 0.00 0.00 -0.11 0.03 -0.21 0.00 13 6 0.00 0.00 -0.18 0.00 0.00 -0.11 0.03 0.21 0.00 14 6 0.00 0.00 -0.19 0.00 0.00 -0.16 -0.03 -0.25 0.00 15 1 0.00 0.00 0.51 0.00 0.00 -0.24 -0.26 -0.02 0.00 16 6 0.00 0.00 0.19 0.00 0.00 -0.16 -0.03 0.25 0.00 17 1 0.00 0.00 -0.51 0.00 0.00 -0.24 -0.26 0.02 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.27 -0.40 0.00 0.00 19 1 0.00 0.00 -0.42 0.00 0.00 -0.34 0.28 -0.08 0.00 20 1 0.00 0.00 0.42 0.00 0.00 -0.34 0.28 0.08 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.65 -0.40 0.00 0.00 34 35 36 A A A Frequencies -- 667.1039 732.5734 779.6188 Red. masses -- 6.4322 1.5270 1.8751 Frc consts -- 1.6866 0.4828 0.6715 IR Inten -- 0.0029 56.4863 38.6805 Raman Activ -- 5.3822 4.9592 0.0680 Depolar (P) -- 0.7500 0.7500 0.7253 Depolar (U) -- 0.8571 0.8571 0.8408 RamAct Fr= 1-- 5.3822 4.9592 0.0680 Dep-P Fr= 1-- 0.7500 0.7500 0.7253 Dep-U Fr= 1-- 0.8571 0.8571 0.8408 RamAct Fr= 2-- 5.2360 14.3238 1.3135 Dep-P Fr= 2-- 0.7500 0.7498 0.7286 Dep-U Fr= 2-- 0.8571 0.8570 0.8430 RamAct Fr= 3-- 4.5594 27.1365 0.2888 Dep-P Fr= 3-- 0.7500 0.7500 0.7318 Dep-U Fr= 3-- 0.8571 0.8571 0.8451 RamAct Fr= 4-- 3.3239 188.9919 0.9532 Dep-P Fr= 4-- 0.7500 0.7499 0.7288 Dep-U Fr= 4-- 0.8571 0.8571 0.8431 RamAct Fr= 5-- 3705.7372 79671.0614 10464.3417 Dep-P Fr= 5-- 0.7433 0.7499 0.6542 Dep-U Fr= 5-- 0.8528 0.8571 0.7910 RamAct Fr= 6-- 10.3311 526.0503 2.2004 Dep-P Fr= 6-- 0.7488 0.7499 0.6804 Dep-U Fr= 6-- 0.8564 0.8571 0.8098 RamAct Fr= 7-- 30.6360 8815.1453 3232.9126 Dep-P Fr= 7-- 0.7259 0.7499 0.7499 Dep-U Fr= 7-- 0.8412 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.14 0.00 0.00 0.00 0.09 0.00 0.00 -0.14 12 6 0.23 0.23 0.00 0.00 0.00 -0.06 0.00 0.00 0.13 13 6 -0.23 0.23 0.00 0.00 0.00 -0.06 0.00 0.00 0.13 14 6 0.24 -0.24 0.00 0.00 0.00 0.12 0.00 0.00 -0.04 15 1 0.15 0.28 0.00 0.00 0.00 -0.52 0.00 0.00 -0.08 16 6 -0.24 -0.24 0.00 0.00 0.00 0.12 0.00 0.00 -0.04 17 1 -0.15 0.28 0.00 0.00 0.00 -0.52 0.00 0.00 -0.08 18 6 0.00 -0.16 0.00 0.00 0.00 -0.04 0.00 0.00 0.14 19 1 0.06 -0.34 0.00 0.00 0.00 -0.24 0.00 0.00 -0.64 20 1 -0.06 -0.34 0.00 0.00 0.00 -0.24 0.00 0.00 -0.64 21 1 0.00 0.26 0.00 0.00 0.00 -0.54 0.00 0.00 -0.32 37 38 39 A A A Frequencies -- 917.2692 974.4834 1002.6757 Red. masses -- 1.2482 1.3462 6.9564 Frc consts -- 0.6188 0.7532 4.1206 IR Inten -- 0.0000 0.1133 57.3343 Raman Activ -- 0.3512 5.0697 101.7870 Depolar (P) -- 0.7500 0.7499 0.1286 Depolar (U) -- 0.8571 0.8571 0.2279 RamAct Fr= 1-- 0.3512 5.0697 101.7870 Dep-P Fr= 1-- 0.7500 0.7499 0.1286 Dep-U Fr= 1-- 0.8571 0.8571 0.2279 RamAct Fr= 2-- 0.4650 17.9418 136.3177 Dep-P Fr= 2-- 0.7500 0.7495 0.1294 Dep-U Fr= 2-- 0.8571 0.8568 0.2292 RamAct Fr= 3-- 0.7721 30.3358 119.2807 Dep-P Fr= 3-- 0.7497 0.7499 0.1081 Dep-U Fr= 3-- 0.8569 0.8571 0.1951 RamAct Fr= 4-- 1.5085 158.4177 1845.6829 Dep-P Fr= 4-- 0.7460 0.7498 0.4232 Dep-U Fr= 4-- 0.8545 0.8570 0.5947 RamAct Fr= 5-- 127.2054 43223.2920 *********** Dep-P Fr= 5-- 0.5400 0.7420 0.3326 Dep-U Fr= 5-- 0.7013 0.8519 0.4992 RamAct Fr= 6-- 40525.9104 308.5786 118872.4932 Dep-P Fr= 6-- 0.7500 0.7500 0.0736 Dep-U Fr= 6-- 0.8571 0.8571 0.1371 RamAct Fr= 7-- 92740.7708 6299.6157 209596.7008 Dep-P Fr= 7-- 0.7500 0.7500 0.4227 Dep-U Fr= 7-- 0.8571 0.8571 0.5943 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 -0.03 0.43 0.00 0.00 12 6 0.00 0.00 -0.07 0.00 0.00 0.10 0.03 0.15 0.00 13 6 0.00 0.00 0.07 0.00 0.00 0.10 0.03 -0.15 0.00 14 6 0.00 0.00 -0.08 0.00 0.00 -0.03 -0.20 0.31 0.00 15 1 0.00 0.00 0.43 0.00 0.00 -0.57 0.03 0.18 0.00 16 6 0.00 0.00 0.08 0.00 0.00 -0.03 -0.20 -0.31 0.00 17 1 0.00 0.00 -0.43 0.00 0.00 -0.57 0.03 -0.18 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.08 -0.06 0.00 0.00 19 1 0.00 0.00 0.55 0.00 0.00 0.15 -0.39 0.24 0.00 20 1 0.00 0.00 -0.55 0.00 0.00 0.15 -0.39 -0.24 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.52 -0.09 0.00 0.00 40 41 42 A A A Frequencies -- 1019.7953 1045.3230 1051.9572 Red. masses -- 1.4732 4.2182 1.3537 Frc consts -- 0.9027 2.7157 0.8826 IR Inten -- 0.0000 21.7956 0.2799 Raman Activ -- 1.9988 56.5514 0.5754 Depolar (P) -- 0.7500 0.2215 0.7493 Depolar (U) -- 0.8571 0.3627 0.8567 RamAct Fr= 1-- 1.9988 56.5514 0.5754 Dep-P Fr= 1-- 0.7500 0.2215 0.7493 Dep-U Fr= 1-- 0.8571 0.3627 0.8567 RamAct Fr= 2-- 2.7407 77.7973 0.1224 Dep-P Fr= 2-- 0.7499 0.2393 0.7074 Dep-U Fr= 2-- 0.8571 0.3862 0.8286 RamAct Fr= 3-- 3.5952 121.4797 0.9662 Dep-P Fr= 3-- 0.7500 0.2618 0.7492 Dep-U Fr= 3-- 0.8571 0.4150 0.8566 RamAct Fr= 4-- 5.2798 1341.9800 8.3828 Dep-P Fr= 4-- 0.7499 0.3135 0.7499 Dep-U Fr= 4-- 0.8571 0.4774 0.8571 RamAct Fr= 5-- 160.6845 754417.2524 7681.2487 Dep-P Fr= 5-- 0.5086 0.3307 0.7459 Dep-U Fr= 5-- 0.6743 0.4970 0.8545 RamAct Fr= 6-- 39569.6131 42343.9017 20.3712 Dep-P Fr= 6-- 0.7500 0.1317 0.7496 Dep-U Fr= 6-- 0.8571 0.2328 0.8569 RamAct Fr= 7-- 77923.1782 *********** 362.4437 Dep-P Fr= 7-- 0.7500 0.2229 0.7493 Dep-U Fr= 7-- 0.8571 0.3646 0.8567 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.11 0.18 0.17 0.00 0.00 0.00 -0.03 13 6 0.00 0.00 0.11 0.18 -0.17 0.00 0.00 0.00 -0.03 14 6 0.00 0.00 0.10 0.05 0.02 0.00 0.00 0.00 0.09 15 1 0.00 0.00 0.54 0.44 0.02 0.00 0.00 0.00 0.18 16 6 0.00 0.00 -0.10 0.05 -0.02 0.00 0.00 0.00 0.09 17 1 0.00 0.00 -0.53 0.44 -0.02 0.00 0.00 0.00 0.18 18 6 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 -0.12 19 1 0.00 0.00 -0.44 0.25 0.15 0.00 0.00 0.00 -0.47 20 1 0.00 0.00 0.44 0.25 -0.15 0.00 0.00 0.00 -0.47 21 1 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.68 43 44 45 A A A Frequencies -- 1083.5929 1088.5481 1198.0263 Red. masses -- 1.8289 2.0228 1.0893 Frc consts -- 1.2652 1.4122 0.9211 IR Inten -- 3.2579 36.9736 1.6439 Raman Activ -- 1.9601 0.4472 3.9307 Depolar (P) -- 0.7500 0.3592 0.7500 Depolar (U) -- 0.8571 0.5286 0.8571 RamAct Fr= 1-- 1.9601 0.4472 3.9307 Dep-P Fr= 1-- 0.7500 0.3592 0.7500 Dep-U Fr= 1-- 0.8571 0.5286 0.8571 RamAct Fr= 2-- 4.1981 0.5809 3.8842 Dep-P Fr= 2-- 0.7500 0.5813 0.7500 Dep-U Fr= 2-- 0.8571 0.7352 0.8571 RamAct Fr= 3-- 7.4750 6.3357 3.6133 Dep-P Fr= 3-- 0.7500 0.5793 0.7500 Dep-U Fr= 3-- 0.8571 0.7336 0.8571 RamAct Fr= 4-- 56.5467 1939.4499 4.5353 Dep-P Fr= 4-- 0.7499 0.3547 0.7489 Dep-U Fr= 4-- 0.8571 0.5237 0.8564 RamAct Fr= 5-- 36419.2139 *********** 2033.4468 Dep-P Fr= 5-- 0.6540 0.3320 0.7445 Dep-U Fr= 5-- 0.7908 0.4985 0.8536 RamAct Fr= 6-- 3.0395 78516.5019 150.0418 Dep-P Fr= 6-- 0.7154 0.1177 0.7499 Dep-U Fr= 6-- 0.8341 0.2105 0.8571 RamAct Fr= 7-- 1398.0094 245975.2903 636.5730 Dep-P Fr= 7-- 0.7496 0.0830 0.7476 Dep-U Fr= 7-- 0.8569 0.1534 0.8556 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.10 0.00 -0.03 0.00 0.00 0.00 -0.02 0.00 12 6 -0.11 -0.07 0.00 -0.03 -0.15 0.00 0.00 -0.01 0.00 13 6 0.11 -0.07 0.00 -0.03 0.15 0.00 0.00 -0.01 0.00 14 6 0.07 -0.07 0.00 0.01 0.15 0.00 -0.03 -0.02 0.00 15 1 -0.40 0.11 0.00 0.10 -0.24 0.00 0.08 -0.06 0.00 16 6 -0.07 -0.07 0.00 0.01 -0.15 0.00 0.03 -0.02 0.00 17 1 0.40 0.11 0.00 0.10 0.24 0.00 -0.08 -0.06 0.00 18 6 0.00 0.10 0.00 -0.03 0.00 0.00 0.00 0.06 0.00 19 1 0.35 0.06 0.00 0.47 0.40 0.00 -0.44 -0.24 0.00 20 1 -0.35 0.06 0.00 0.47 -0.40 0.00 0.44 -0.24 0.00 21 1 0.00 0.57 0.00 -0.04 0.00 0.00 0.00 0.68 0.00 46 47 48 A A A Frequencies -- 1246.1031 1309.9432 1392.7528 Red. masses -- 1.2471 9.1348 1.2014 Frc consts -- 1.1410 9.2354 1.3730 IR Inten -- 60.1033 0.0012 2.7741 Raman Activ -- 23.2177 0.2625 2.8677 Depolar (P) -- 0.7398 0.7500 0.7499 Depolar (U) -- 0.8504 0.8571 0.8571 RamAct Fr= 1-- 23.2177 0.2625 2.8677 Dep-P Fr= 1-- 0.7398 0.7500 0.7499 Dep-U Fr= 1-- 0.8504 0.8571 0.8571 RamAct Fr= 2-- 25.6161 0.7560 8.1450 Dep-P Fr= 2-- 0.6919 0.7500 0.7500 Dep-U Fr= 2-- 0.8179 0.8571 0.8571 RamAct Fr= 3-- 36.6322 2.4210 19.5493 Dep-P Fr= 3-- 0.7334 0.7500 0.7500 Dep-U Fr= 3-- 0.8462 0.8571 0.8571 RamAct Fr= 4-- 1575.3031 32.3787 170.7370 Dep-P Fr= 4-- 0.4400 0.7499 0.7498 Dep-U Fr= 4-- 0.6111 0.8571 0.8570 RamAct Fr= 5--*********** 257.7929 54496.7532 Dep-P Fr= 5-- 0.3324 0.4887 0.7474 Dep-U Fr= 5-- 0.4990 0.6566 0.8555 RamAct Fr= 6--308096.8337 225.1018 198.1325 Dep-P Fr= 6-- 0.0827 0.7499 0.7477 Dep-U Fr= 6-- 0.1528 0.8571 0.8557 RamAct Fr= 7--730480.9108 5.4892 1295.7007 Dep-P Fr= 7-- 0.0774 0.5456 0.7500 Dep-U Fr= 7-- 0.1436 0.7060 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 -0.01 0.00 0.00 0.00 0.43 0.00 0.00 -0.06 0.00 12 6 0.05 -0.08 0.00 0.31 -0.23 0.00 0.05 -0.02 0.00 13 6 0.05 0.08 0.00 -0.31 -0.23 0.00 -0.05 -0.02 0.00 14 6 -0.04 0.00 0.00 -0.24 -0.13 0.00 0.03 0.02 0.00 15 1 0.44 -0.34 0.00 0.14 -0.10 0.00 -0.48 0.33 0.00 16 6 -0.04 0.00 0.00 0.24 -0.13 0.00 -0.03 0.02 0.00 17 1 0.44 0.34 0.00 -0.14 -0.10 0.00 0.48 0.33 0.00 18 6 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.07 0.00 19 1 -0.39 -0.18 0.00 0.13 0.06 0.00 -0.27 -0.14 0.00 20 1 -0.39 0.18 0.00 -0.13 0.06 0.00 0.27 -0.14 0.00 21 1 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 -0.34 0.00 49 50 51 A A A Frequencies -- 1472.7869 1502.2200 1613.5187 Red. masses -- 2.0261 1.8015 5.5429 Frc consts -- 2.5893 2.3952 8.5022 IR Inten -- 31.3951 3.4420 0.5428 Raman Activ -- 0.0018 16.8261 8.9208 Depolar (P) -- 0.7150 0.4570 0.7500 Depolar (U) -- 0.8339 0.6273 0.8571 RamAct Fr= 1-- 0.0018 16.8261 8.9208 Dep-P Fr= 1-- 0.7150 0.4570 0.7500 Dep-U Fr= 1-- 0.8339 0.6273 0.8571 RamAct Fr= 2-- 0.0143 30.4938 6.7066 Dep-P Fr= 2-- 0.7405 0.4114 0.7500 Dep-U Fr= 2-- 0.8509 0.5830 0.8571 RamAct Fr= 3-- 0.2090 48.3000 4.2780 Dep-P Fr= 3-- 0.7483 0.3782 0.7500 Dep-U Fr= 3-- 0.8560 0.5488 0.8571 RamAct Fr= 4-- 5.0320 195.4797 1.0383 Dep-P Fr= 4-- 0.7463 0.3411 0.7363 Dep-U Fr= 4-- 0.8547 0.5087 0.8481 RamAct Fr= 5-- 6611.9799 *********** 187435.4910 Dep-P Fr= 5-- 0.7482 0.3326 0.7498 Dep-U Fr= 5-- 0.8560 0.4992 0.8570 RamAct Fr= 6-- 1770.6323 144151.9868 738.9548 Dep-P Fr= 6-- 0.7500 0.2540 0.7493 Dep-U Fr= 6-- 0.8571 0.4050 0.8567 RamAct Fr= 7-- 948.7911 11299.6561 9.4837 Dep-P Fr= 7-- 0.7458 0.0883 0.7246 Dep-U Fr= 7-- 0.8544 0.1623 0.8403 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.13 0.00 -0.07 0.00 0.00 0.00 0.21 0.00 12 6 -0.09 -0.06 0.00 0.09 -0.10 0.00 0.09 -0.17 0.00 13 6 0.09 -0.06 0.00 0.09 0.10 0.00 -0.09 -0.17 0.00 14 6 0.15 0.01 0.00 0.07 0.09 0.00 0.08 0.22 0.00 15 1 0.23 -0.29 0.00 -0.47 0.26 0.00 -0.27 0.06 0.00 16 6 -0.15 0.01 0.00 0.07 -0.09 0.00 -0.08 0.22 0.00 17 1 -0.23 -0.29 0.00 -0.47 -0.26 0.00 0.27 0.06 0.00 18 6 0.00 0.07 0.00 -0.08 0.00 0.00 0.00 -0.42 0.00 19 1 -0.31 -0.25 0.00 -0.39 -0.14 0.00 -0.22 0.10 0.00 20 1 0.31 -0.25 0.00 -0.39 0.14 0.00 0.22 0.10 0.00 21 1 0.00 -0.56 0.00 -0.10 0.00 0.00 0.00 0.57 0.00 52 53 54 A A A Frequencies -- 1624.6563 3208.7301 3211.3698 Red. masses -- 5.0959 1.0879 1.0887 Frc consts -- 7.9249 6.5994 6.6154 IR Inten -- 34.5937 3.6744 6.2429 Raman Activ -- 101.8392 54.1033 27.0824 Depolar (P) -- 0.4912 0.5374 0.7500 Depolar (U) -- 0.6588 0.6991 0.8571 RamAct Fr= 1-- 101.8392 54.1033 27.0824 Dep-P Fr= 1-- 0.4912 0.5374 0.7500 Dep-U Fr= 1-- 0.6588 0.6991 0.8571 RamAct Fr= 2-- 184.5867 74.8638 14.4353 Dep-P Fr= 2-- 0.4406 0.5250 0.7500 Dep-U Fr= 2-- 0.6117 0.6885 0.8571 RamAct Fr= 3-- 288.1518 156.9995 2.3305 Dep-P Fr= 3-- 0.4158 0.4702 0.7493 Dep-U Fr= 3-- 0.5873 0.6396 0.8567 RamAct Fr= 4-- 1534.1463 4663.4663 225.0670 Dep-P Fr= 4-- 0.3630 0.3588 0.7498 Dep-U Fr= 4-- 0.5327 0.5281 0.8570 RamAct Fr= 5--*********** *********** 54904.5502 Dep-P Fr= 5-- 0.3333 0.3326 0.6996 Dep-U Fr= 5-- 0.5000 0.4992 0.8233 RamAct Fr= 6-- 93682.8826 38858.9048 1505.1640 Dep-P Fr= 6-- 0.3270 0.6734 0.7497 Dep-U Fr= 6-- 0.4928 0.8048 0.8570 RamAct Fr= 7--884541.4797 28049.2459 53.1672 Dep-P Fr= 7-- 0.2654 0.6896 0.6985 Dep-U Fr= 7-- 0.4195 0.8163 0.8225 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.26 -0.06 0.00 0.02 0.03 0.00 -0.03 -0.05 0.00 13 6 0.26 0.06 0.00 0.02 -0.03 0.00 0.03 -0.05 0.00 14 6 -0.30 -0.08 0.00 0.02 -0.03 0.00 -0.01 0.02 0.00 15 1 -0.23 0.28 0.00 -0.21 -0.32 0.00 0.35 0.53 0.00 16 6 -0.30 0.08 0.00 0.02 0.03 0.00 0.01 0.02 0.00 17 1 -0.23 -0.28 0.00 -0.21 0.32 0.00 -0.35 0.53 0.00 18 6 0.16 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 19 1 0.31 0.26 0.00 -0.20 0.38 0.00 0.14 -0.27 0.00 20 1 0.31 -0.26 0.00 -0.20 -0.38 0.00 -0.14 -0.27 0.00 21 1 0.19 0.00 0.00 0.58 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3219.8111 3235.6065 3246.5593 Red. masses -- 1.0945 1.0968 1.1026 Frc consts -- 6.6851 6.7650 6.8472 IR Inten -- 0.0007 24.9874 39.7070 Raman Activ -- 27.3445 120.8131 729.0244 Depolar (P) -- 0.3726 0.7500 0.1666 Depolar (U) -- 0.5429 0.8571 0.2856 RamAct Fr= 1-- 27.3445 120.8131 729.0244 Dep-P Fr= 1-- 0.3726 0.7500 0.1666 Dep-U Fr= 1-- 0.5429 0.8571 0.2856 RamAct Fr= 2-- 37.2333 182.3780 1107.6162 Dep-P Fr= 2-- 0.2039 0.7500 0.1946 Dep-U Fr= 2-- 0.3387 0.8571 0.3258 RamAct Fr= 3-- 131.7879 276.0484 1975.4115 Dep-P Fr= 3-- 0.1861 0.7500 0.2263 Dep-U Fr= 3-- 0.3138 0.8571 0.3691 RamAct Fr= 4-- 12945.2142 1313.1837 33415.6387 Dep-P Fr= 4-- 0.3140 0.7500 0.3060 Dep-U Fr= 4-- 0.4779 0.8571 0.4686 RamAct Fr= 5--*********** 203136.2587 *********** Dep-P Fr= 5-- 0.3326 0.7388 0.3333 Dep-U Fr= 5-- 0.4991 0.8498 0.5000 RamAct Fr= 6-- 54105.6306 29.0121 17947.3591 Dep-P Fr= 6-- 0.5375 0.7275 0.7247 Dep-U Fr= 6-- 0.6992 0.8423 0.8403 RamAct Fr= 7-- 80529.3920 174.0957 124013.6795 Dep-P Fr= 7-- 0.3696 0.7462 0.0985 Dep-U Fr= 7-- 0.5397 0.8546 0.1794 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.04 0.00 0.02 0.02 0.00 -0.02 -0.02 0.00 13 6 0.03 -0.04 0.00 -0.02 0.02 0.00 -0.02 0.02 0.00 14 6 -0.01 0.00 0.00 -0.03 0.05 0.00 0.02 -0.05 0.00 15 1 -0.29 -0.45 0.00 -0.17 -0.25 0.00 0.14 0.21 0.00 16 6 -0.01 0.00 0.00 0.03 0.05 0.00 0.02 0.05 0.00 17 1 -0.29 0.45 0.00 0.17 -0.25 0.00 0.14 -0.21 0.00 18 6 0.06 0.00 0.00 0.00 -0.01 0.00 0.05 0.00 0.00 19 1 0.03 -0.04 0.00 0.30 -0.56 0.00 -0.26 0.49 0.00 20 1 0.03 0.04 0.00 -0.30 -0.56 0.00 -0.26 -0.49 0.00 21 1 -0.65 0.00 0.00 0.00 0.01 0.00 -0.49 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 47 and mass 106.90509 Atom 2 has atomic number 47 and mass 106.90509 Atom 3 has atomic number 47 and mass 106.90509 Atom 4 has atomic number 47 and mass 106.90509 Atom 5 has atomic number 47 and mass 106.90509 Atom 6 has atomic number 47 and mass 106.90509 Atom 7 has atomic number 47 and mass 106.90509 Atom 8 has atomic number 47 and mass 106.90509 Atom 9 has atomic number 47 and mass 106.90509 Atom 10 has atomic number 47 and mass 106.90509 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 1148.09310 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- ****************************** X 1.00000 0.00003 0.00002 Y -0.00003 1.00000 0.00105 Z -0.00002 -0.00105 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00698 0.00253 0.00251 Rotational constants (GHZ): 0.14553 0.05267 0.05222 4 imaginary frequencies ignored. Zero-point vibrational energy 248256.9 (Joules/Mol) 59.33482 (Kcal/Mol) Warning -- explicit consideration of 28 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.23 18.13 18.90 73.95 75.16 (Kelvin) 81.19 87.47 94.84 94.94 98.46 102.10 103.92 113.47 128.35 137.88 137.92 153.76 162.46 162.66 166.52 180.70 181.80 195.44 195.60 200.68 204.17 558.46 622.31 906.84 959.81 1054.01 1121.70 1319.74 1402.06 1442.62 1467.26 1503.98 1513.53 1559.05 1566.18 1723.69 1792.86 1884.71 2003.86 2119.01 2161.36 2321.49 2337.52 4616.64 4620.44 4632.58 4655.31 4671.07 Zero-point correction= 0.094556 (Hartree/Particle) Thermal correction to Energy= 0.118715 Thermal correction to Enthalpy= 0.119660 Thermal correction to Gibbs Free Energy= 0.025866 Sum of electronic and zero-point Energies= -1706.201091 Sum of electronic and thermal Energies= -1706.176931 Sum of electronic and thermal Enthalpies= -1706.175987 Sum of electronic and thermal Free Energies= -1706.269780 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.495 66.716 197.404 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 46.993 Rotational 0.889 2.981 37.927 Vibrational 72.718 60.755 112.484 Vibration 1 0.593 1.987 9.120 Vibration 2 0.593 1.987 7.552 Vibration 3 0.593 1.987 7.469 Vibration 4 0.596 1.977 4.763 Vibration 5 0.596 1.977 4.731 Vibration 6 0.596 1.975 4.578 Vibration 7 0.597 1.973 4.431 Vibration 8 0.597 1.971 4.272 Vibration 9 0.597 1.970 4.270 Vibration 10 0.598 1.969 4.198 Vibration 11 0.598 1.968 4.126 Vibration 12 0.598 1.967 4.092 Vibration 13 0.600 1.963 3.919 Vibration 14 0.602 1.957 3.677 Vibration 15 0.603 1.952 3.537 Vibration 16 0.603 1.952 3.537 Vibration 17 0.606 1.944 3.325 Vibration 18 0.607 1.939 3.218 Vibration 19 0.607 1.939 3.216 Vibration 20 0.608 1.936 3.170 Vibration 21 0.611 1.927 3.012 Vibration 22 0.611 1.927 3.001 Vibration 23 0.614 1.918 2.862 Vibration 24 0.614 1.917 2.860 Vibration 25 0.615 1.914 2.811 Vibration 26 0.615 1.911 2.778 Vibration 27 0.756 1.495 1.007 Vibration 28 0.793 1.399 0.850 Q Log10(Q) Ln(Q) Total Bot 0.126560D-11 -11.897703 -27.395474 Total V=0 0.393523D+32 31.594970 72.750108 Vib (Bot) 0.190806D-28 -28.719407 -66.128879 Vib (Bot) 1 0.362149D+02 1.558888 3.589471 Vib (Bot) 2 0.164430D+02 1.215981 2.799900 Vib (Bot) 3 0.157752D+02 1.197976 2.758441 Vib (Bot) 4 0.402148D+01 0.604385 1.391649 Vib (Bot) 5 0.395616D+01 0.597274 1.375274 Vib (Bot) 6 0.366113D+01 0.563615 1.297771 Vib (Bot) 7 0.339628D+01 0.531004 1.222681 Vib (Bot) 8 0.313063D+01 0.495631 1.141233 Vib (Bot) 9 0.312717D+01 0.495151 1.140127 Vib (Bot) 10 0.301446D+01 0.479209 1.103419 Vib (Bot) 11 0.290583D+01 0.463271 1.066720 Vib (Bot) 12 0.285453D+01 0.455535 1.048907 Vib (Bot) 13 0.261172D+01 0.416927 0.960011 Vib (Bot) 14 0.230514D+01 0.362697 0.835140 Vib (Bot) 15 0.214330D+01 0.331083 0.762347 Vib (Bot) 16 0.214263D+01 0.330948 0.762036 Vib (Bot) 17 0.191777D+01 0.282797 0.651163 Vib (Bot) 18 0.181268D+01 0.258321 0.594806 Vib (Bot) 19 0.181039D+01 0.257772 0.593542 Vib (Bot) 20 0.176741D+01 0.247336 0.569513 Vib (Bot) 21 0.162495D+01 0.210839 0.485475 Vib (Bot) 22 0.161485D+01 0.208133 0.479243 Vib (Bot) 23 0.149853D+01 0.175664 0.404482 Vib (Bot) 24 0.149727D+01 0.175300 0.403642 Vib (Bot) 25 0.145800D+01 0.163759 0.377069 Vib (Bot) 26 0.143217D+01 0.155994 0.359189 Vib (Bot) 27 0.463140D+00 -0.334288 -0.769726 Vib (Bot) 28 0.402043D+00 -0.395727 -0.911195 Vib (V=0) 0.593289D+15 14.773266 34.016702 Vib (V=0) 1 0.367184D+02 1.564884 3.603277 Vib (V=0) 2 0.169506D+02 1.229185 2.830303 Vib (V=0) 3 0.162832D+02 1.211738 2.790131 Vib (V=0) 4 0.455244D+01 0.658244 1.515663 Vib (V=0) 5 0.448763D+01 0.652017 1.501325 Vib (V=0) 6 0.419511D+01 0.622743 1.433920 Vib (V=0) 7 0.393289D+01 0.594712 1.369375 Vib (V=0) 8 0.367030D+01 0.564702 1.300274 Vib (V=0) 9 0.366689D+01 0.564297 1.299343 Vib (V=0) 10 0.355564D+01 0.550918 1.268535 Vib (V=0) 11 0.344854D+01 0.537635 1.237950 Vib (V=0) 12 0.339799D+01 0.531222 1.223184 Vib (V=0) 13 0.315915D+01 0.499571 1.150304 Vib (V=0) 14 0.285874D+01 0.456175 1.050381 Vib (V=0) 15 0.270085D+01 0.431500 0.993566 Vib (V=0) 16 0.270020D+01 0.431396 0.993326 Vib (V=0) 17 0.248188D+01 0.394780 0.909016 Vib (V=0) 18 0.238037D+01 0.376645 0.867258 Vib (V=0) 19 0.237817D+01 0.376242 0.866330 Vib (V=0) 20 0.233677D+01 0.368616 0.848769 Vib (V=0) 21 0.220013D+01 0.342449 0.788518 Vib (V=0) 22 0.219049D+01 0.340541 0.784124 Vib (V=0) 23 0.207974D+01 0.318009 0.732243 Vib (V=0) 24 0.207855D+01 0.317760 0.731669 Vib (V=0) 25 0.204136D+01 0.309919 0.713614 Vib (V=0) 26 0.201694D+01 0.304693 0.701581 Vib (V=0) 27 0.118154D+01 0.072449 0.166820 Vib (V=0) 28 0.114159D+01 0.057510 0.132423 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.152905D+10 9.184421 21.147910 Rotational 0.433794D+08 7.637283 17.585495 Ag10pyrRdFreq04 IR Spectrum 33333 11 11 1 1 1 1 111111 22222 66 54 3 3 2 1 0000009 9 7 7 664311111111 43210 21 07 9 1 4 9 8854207 1 8 3 63384332211099877766655511 76019 54 23 3 0 6 8 9425034 7 0 3 703829666637669921861621336 XX XX XX XX X X X XXXX XX X X XX XXXX XXXXX XX XXXX XX X X X X X X X X X X X X XX X X X X X X X X X X XX X X X X X X X X X XX X X X X X X X X X XX X X X X X X X X X XX X X X X X X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X Ag10pyrRdFreq04 Raman Spectrum 33333 11 11 1 1 1 1 111111 22222 66 54 3 3 2 1 0000009 9 7 76643111111111 43210 21 07 9 1 4 9 8854207 1 8 3633843322111098777666655511 76019 54 23 3 0 6 8 9425034 7 0 37038296666337699218661621336 XXXXX XX X X X X X XXXXXXX X X XXXX XX XXXXXXXXXXXXXXX XXX X XX X X X XX X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.000000000 2 47 0.000000000 0.000000000 0.000000000 3 47 0.000000000 0.000000000 0.000000000 4 47 0.000000000 0.000000000 0.000000000 5 47 0.000000000 0.000000000 0.000000000 6 47 0.000000000 0.000000000 0.000000000 7 47 0.000000000 0.000000000 0.000000000 8 47 0.000000000 0.000000000 0.000000000 9 47 0.000000000 0.000000000 0.000000000 10 47 0.000000000 0.000000000 0.000000000 11 7 0.000000000 0.000000000 0.000000000 12 6 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 6 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 6 0.000000000 0.000000000 0.000000000 19 1 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 22) 0.000000( 43) 2 Ag 0.000000( 2) 0.000000( 23) 0.000000( 44) 3 Ag 0.000000( 3) 0.000000( 24) 0.000000( 45) 4 Ag 0.000000( 4) 0.000000( 25) 0.000000( 46) 5 Ag 0.000000( 5) 0.000000( 26) 0.000000( 47) 6 Ag 0.000000( 6) 0.000000( 27) 0.000000( 48) 7 Ag 0.000000( 7) 0.000000( 28) 0.000000( 49) 8 Ag 0.000000( 8) 0.000000( 29) 0.000000( 50) 9 Ag 0.000000( 9) 0.000000( 30) 0.000000( 51) 10 Ag 0.000000( 10) 0.000000( 31) 0.000000( 52) 11 N 0.000000( 11) 0.000000( 32) 0.000000( 53) 12 C 0.000000( 12) 0.000000( 33) 0.000000( 54) 13 C 0.000000( 13) 0.000000( 34) 0.000000( 55) 14 C 0.000000( 14) 0.000000( 35) 0.000000( 56) 15 H 0.000000( 15) 0.000000( 36) 0.000000( 57) 16 C 0.000000( 16) 0.000000( 37) 0.000000( 58) 17 H 0.000000( 17) 0.000000( 38) 0.000000( 59) 18 C 0.000000( 18) 0.000000( 39) 0.000000( 60) 19 H 0.000000( 19) 0.000000( 40) 0.000000( 61) 20 H 0.000000( 20) 0.000000( 41) 0.000000( 62) 21 H 0.000000( 21) 0.000000( 42) 0.000000( 63) ------------------------------------------------------------------------ Internal Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 11 06:00:13 2008, MaxMem= 1009254400 cpu: 8.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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 --- -0.00539 -0.00528 -0.00009 0.00001 0.00011 Eigenvalues --- 0.00012 0.00013 0.00167 0.00213 0.00227 Eigenvalues --- 0.01221 0.01288 0.01380 0.01505 0.01760 Eigenvalues --- 0.01762 0.01895 0.02038 0.02106 0.02360 Eigenvalues --- 0.03337 0.03708 0.03714 0.03917 0.05135 Eigenvalues --- 0.05141 0.05273 0.05352 0.05419 0.06350 Eigenvalues --- 0.06382 0.06457 0.07308 0.07454 0.07464 Eigenvalues --- 0.07504 0.07716 0.08125 0.10416 0.10996 Eigenvalues --- 0.12455 0.18775 0.19474 0.21920 0.22356 Eigenvalues --- 0.27598 0.32515 0.39315 0.53164 0.70532 Eigenvalues --- 0.80984 0.83210 1.03908 1.10562 1.11907 Eigenvalues --- 1.26987 1.28781 Eigenvalue 1 out of range, new value = 0.005392 Eigenvector: 1 X1 -0.00136 Y1 -0.53627 Z1 0.07811 X2 0.00145 Y2 0.59918 Z2 -0.08356 X3 0.21634 Y3 -0.11255 Z3 0.02202 X4 -0.21923 Y4 -0.12257 Z4 0.02183 X5 0.03101 Y5 -0.15812 Z5 0.02141 X6 0.19617 Y6 0.08709 Z6 -0.01415 X7 -0.14926 Y7 0.08616 Z7 -0.01053 X8 -0.19750 Y8 0.09086 Z8 -0.01821 X9 0.15051 Y9 0.09050 Z9 -0.00619 X10 -0.02855 Y10 -0.15818 Z10 0.01203 X11 0.00009 Y11 0.03192 Z11 -0.01014 X12 0.00102 Y12 0.03006 Z12 -0.00721 X13 -0.00084 Y13 0.03009 Z13 -0.00716 X14 0.00188 Y14 0.02863 Z14 -0.00343 X15 0.00541 Y15 0.03216 Z15 -0.00644 X16 -0.00169 Y16 0.02863 Z16 -0.00339 X17 -0.00524 Y17 0.03219 Z17 -0.00631 X18 0.00010 Y18 0.02751 Z18 -0.00219 X19 0.00366 Y19 0.02741 Z19 -0.00142 X20 -0.00347 Y20 0.02740 Z20 -0.00136 X21 0.00009 Y21 0.02507 Z21 0.00039 Eigenvalue 2 out of range, new value = 0.005284 Eigenvector: 1 X1 -0.00151 Y1 -0.07536 Z1 -0.55189 X2 0.00144 Y2 0.08496 Z2 0.59591 X3 0.03130 Y3 -0.01911 Z3 -0.15585 X4 -0.03010 Y4 -0.01407 Z4 -0.15582 X5 -0.21153 Y5 -0.02244 Z5 -0.12137 X6 -0.14236 Y6 0.00690 Z6 0.08829 X7 -0.18894 Y7 0.01042 Z7 0.08222 X8 0.14019 Y8 0.01386 Z8 0.08156 X9 0.19107 Y9 0.01773 Z9 0.08949 X10 0.20987 Y10 -0.02218 Z10 -0.11574 X11 0.00014 Y11 0.00441 Z11 0.07165 X12 0.00026 Y12 0.00424 Z12 0.05113 X13 -0.00001 Y13 0.00427 Z13 0.05110 X14 0.00039 Y14 0.00419 Z14 0.02475 X15 0.00089 Y15 0.00457 Z15 0.04582 X16 -0.00014 Y16 0.00418 Z16 0.02469 X17 -0.00067 Y17 0.00461 Z17 0.04583 X18 0.00012 Y18 0.00406 Z18 0.01605 X19 0.00065 Y19 0.00408 Z19 0.01071 X20 -0.00040 Y20 0.00407 Z20 0.01060 X21 0.00011 Y21 0.00380 Z21 -0.00202 Eigenvalue 3 out of range, new value = 0.000090 Eigenvector: 1 X1 -0.00053 Y1 -0.00784 Z1 -0.00907 X2 0.00014 Y2 0.00923 Z2 0.01068 X3 -0.00200 Y3 0.00056 Z3 -0.01344 X4 0.00250 Y4 0.00050 Z4 0.01304 X5 0.00226 Y5 -0.04128 Z5 0.00012 X6 0.10875 Y6 0.30569 Z6 -0.35046 X7 -0.10503 Y7 0.30506 Z7 0.34433 X8 0.10891 Y8 -0.31145 Z8 0.34378 X9 -0.11152 Y9 -0.31117 Z9 -0.35124 X10 -0.00198 Y10 0.04176 Z10 0.00022 X11 -0.00034 Y11 -0.00094 Z11 -0.00010 X12 -0.00261 Y12 0.00077 Z12 -0.06875 X13 0.00195 Y13 0.00003 Z13 0.07111 X14 -0.00269 Y14 0.00348 Z14 -0.06831 X15 -0.00438 Y15 -0.00007 Z15 -0.12568 X16 0.00204 Y16 0.00272 Z16 0.07577 X17 0.00373 Y17 -0.00141 Z17 0.12581 X18 -0.00032 Y18 0.00448 Z18 0.00501 X19 -0.00455 Y19 0.00477 Z19 -0.12431 X20 0.00390 Y20 0.00340 Z20 0.13361 X21 -0.00032 Y21 0.00657 Z21 0.00694 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 13.07621 0.00000 0.00000 0.00000 0.00000 13.07621 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 8.86767 0.00000 0.00000 0.00000 0.00000 8.86767 Y3 3.77111 0.00000 0.00000 0.00000 0.00000 3.77111 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 8.86228 0.00000 0.00000 0.00000 0.00000 8.86228 Y4 -3.77500 0.00000 0.00000 0.00000 0.00000 -3.77500 Z4 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 X5 8.85962 0.00000 0.00000 0.00000 0.00000 8.85962 Y5 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 Z5 -3.78277 0.00000 0.00000 0.00000 0.00000 -3.78277 X6 4.22512 0.00000 0.00000 0.00000 0.00000 4.22512 Y6 2.64957 0.00000 0.00000 0.00000 0.00000 2.64957 Z6 -2.64557 0.00000 0.00000 0.00000 0.00000 -2.64557 X7 4.22071 0.00000 0.00000 0.00000 0.00000 4.22071 Y7 -2.64485 0.00000 0.00000 0.00000 0.00000 -2.64485 Z7 -2.64686 0.00000 0.00000 0.00000 0.00000 -2.64686 X8 4.22416 0.00000 0.00000 0.00000 0.00000 4.22416 Y8 -2.64816 0.00000 0.00000 0.00000 0.00000 -2.64816 Z8 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 X9 4.22796 0.00000 0.00000 0.00000 0.00000 4.22796 Y9 2.64624 0.00000 0.00000 0.00000 0.00000 2.64624 Z9 2.64819 0.00000 0.00000 0.00000 0.00000 2.64819 X10 8.86372 0.00000 0.00000 0.00000 0.00000 8.86372 Y10 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 Z10 3.77985 0.00000 0.00000 0.00000 0.00000 3.77985 X11 -4.69182 0.00000 0.00000 0.00000 0.00000 -4.69182 Y11 0.00451 0.00000 0.00000 0.00000 0.00000 0.00451 Z11 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 X12 -6.00351 0.00000 0.00000 0.00000 0.00000 -6.00351 Y12 -2.20244 0.00000 0.00000 0.00000 0.00000 -2.20244 Z12 -0.00778 0.00000 0.00000 0.00000 0.00000 -0.00778 X13 -6.00059 0.00000 0.00000 0.00000 0.00000 -6.00059 Y13 2.21320 0.00000 0.00000 0.00000 0.00000 2.21320 Z13 0.01555 0.00000 0.00000 0.00000 0.00000 0.01555 X14 -8.65935 0.00000 0.00000 0.00000 0.00000 -8.65935 Y14 -2.28393 0.00000 0.00000 0.00000 0.00000 -2.28393 Z14 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00747 X15 -4.88610 0.00000 0.00000 0.00000 0.00000 -4.88610 Y15 -3.92471 0.00000 0.00000 0.00000 0.00000 -3.92471 Z15 -0.01725 0.00000 0.00000 0.00000 0.00000 -0.01725 X16 -8.65631 0.00000 0.00000 0.00000 0.00000 -8.65631 Y16 2.29823 0.00000 0.00000 0.00000 0.00000 2.29823 Z16 0.01669 0.00000 0.00000 0.00000 0.00000 0.01669 X17 -4.88092 0.00000 0.00000 0.00000 0.00000 -4.88092 Y17 3.93401 0.00000 0.00000 0.00000 0.00000 3.93401 Z17 0.02436 0.00000 0.00000 0.00000 0.00000 0.02436 X18 -10.01057 0.00000 0.00000 0.00000 0.00000 -10.01057 Y18 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 Z18 0.00496 0.00000 0.00000 0.00000 0.00000 0.00496 X19 -9.62802 0.00000 0.00000 0.00000 0.00000 -9.62802 Y19 -4.09250 0.00000 0.00000 0.00000 0.00000 -4.09250 Z19 -0.01678 0.00000 0.00000 0.00000 0.00000 -0.01678 X20 -9.62256 0.00000 0.00000 0.00000 0.00000 -9.62256 Y20 4.10808 0.00000 0.00000 0.00000 0.00000 4.10808 Z20 0.02650 0.00000 0.00000 0.00000 0.00000 0.02650 X21 -12.06411 0.00000 0.00000 0.00000 0.00000 -12.06411 Y21 0.00939 0.00000 0.00000 0.00000 0.00000 0.00939 Z21 0.00551 0.00000 0.00000 0.00000 0.00000 0.00551 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-5.989740D-30 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 06:00:14 2008, MaxMem= 1009254400 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l9999.exe) AllDun Frequency-dependent properties on file 20721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.707312D+03-0.187220D-02-0.772430D-02 2-0.187220D-02 0.410401D+03 0.154710D+00 3-0.772430D-02 0.154710D+00 0.377533D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.853853D+03 0.901144D-02-0.106490D-01 2 0.901144D-02 0.452901D+03 0.153254D+00 3-0.106490D-01 0.153254D+00 0.419281D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.979652D+03 0.232276D-01 0.824994D-03 2 0.232276D-01 0.483353D+03 0.150951D+00 3 0.824994D-03 0.150951D+00 0.449305D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.152158D+04 0.245708D+00 0.160372D+00 2 0.245708D+00 0.541494D+03 0.141130D+00 3 0.160372D+00 0.141130D+00 0.506883D+03 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1-0.268006D+05-0.349191D+01-0.135357D+01 2-0.349191D+01 0.860941D+03 0.191133D+00 3-0.135357D+01 0.191133D+00 0.818724D+03 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1-0.196197D+03-0.186363D+01-0.797999D+00 2-0.186363D+01 0.252299D+04 0.225822D+01 3-0.797999D+00 0.225822D+01 0.191397D+04 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1-0.644938D+03-0.283186D+01 0.121315D-01 2-0.283186D+01-0.138733D+04-0.367122D+01 3 0.121315D-01-0.367122D+01-0.512989D+03 AllDun Frequency-dependent properties on file 20722 Mask= 1 NFrqRd= 7 NDeriv= 63 LenFil= 3978: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) derivatives, frequency 1 0.000000: 1 2 3 4 5 1-0.568364D+02 0.985357D-03-0.189213D-02 0.105981D+00-0.191091D+02 2 0.985357D-03-0.768047D+01 0.197718D-02-0.191091D+02-0.127660D-01 3-0.189213D-02 0.197718D-02-0.844942D+01-0.694055D-02-0.302514D-02 6 7 8 9 10 1-0.694055D-02-0.428492D-01-0.670301D-02-0.187315D+02 0.546428D+02 2-0.302514D-02-0.670301D-02 0.125773D-01-0.360493D-02-0.249619D-01 3 0.136636D-01-0.187315D+02-0.360493D-02-0.840606D-02-0.182391D-01 11 12 13 14 15 1-0.249619D-01-0.182391D-01-0.110138D+00 0.206427D+02 0.652637D-02 2 0.317002D+01-0.474078D-03 0.206427D+02 0.175691D-01 0.850481D-02 3-0.474078D-03 0.317365D+01 0.652637D-02 0.850481D-02 0.201318D-02 16 17 18 19 20 1-0.456081D-01 0.612326D-02 0.199338D+02 0.100751D+02 0.557939D+01 2 0.612326D-02-0.930134D-03 0.116405D-01 0.557939D+01 0.830701D+01 3 0.199338D+02 0.116405D-01 0.127396D-01 0.993807D-02 0.594447D-02 21 22 23 24 25 1 0.993807D-02 0.414640D+01 0.829408D+01-0.264614D-02 0.965011D-02 2 0.594447D-02 0.829408D+01 0.202171D+02-0.119864D-03 0.370780D-02 3 0.227752D+01-0.264614D-02-0.119864D-03 0.279099D+01 0.359831D+00 26 27 28 29 30 1 0.370780D-02 0.359831D+00 0.101165D+02-0.553914D+01-0.596888D-02 2 0.230516D-02 0.232422D+01-0.553914D+01 0.829789D+01-0.141461D-02 3 0.232422D+01 0.351839D-02-0.596888D-02-0.141461D-02 0.226274D+01 31 32 33 34 35 1-0.404845D+01 0.830874D+01 0.770462D-02-0.120861D-02 0.398120D-02 2 0.830874D+01-0.202649D+02-0.114579D-01 0.398120D-02-0.930207D-02 3 0.770462D-02-0.114579D-01-0.279280D+01 0.354328D+00-0.233033D+01 36 37 38 39 40 1 0.354328D+00 0.100965D+02-0.466136D-03-0.512627D+01 0.141292D-01 2-0.233033D+01-0.466136D-03 0.215566D+01-0.787828D-02 0.260259D+00 3-0.189031D-02-0.512627D+01-0.787828D-02 0.832440D+01-0.201161D-02 41 42 43 44 45 1 0.260259D+00-0.201161D-02-0.385580D+01 0.212615D-02 0.850179D+01 2 0.571270D-02-0.235166D+01 0.212615D-02-0.275315D+01-0.532968D-04 3-0.235166D+01 0.311343D-02 0.850179D+01-0.532968D-04-0.205550D+02 46 47 48 49 50 1-0.983195D+01 0.544591D+01-0.560062D+01 0.824072D+01-0.407114D+01 2 0.544591D+01-0.485936D+01 0.342907D+01-0.407114D+01 0.100678D+02 3-0.560062D+01 0.342907D+01-0.514583D+01 0.297133D+01-0.614056D+01 51 52 53 54 55 1 0.297133D+01-0.857363D+01 0.282012D+01-0.408182D+01-0.972540D+01 2-0.614056D+01 0.282012D+01-0.658936D+01 0.606221D+01-0.546712D+01 3 0.659609D+01-0.408182D+01 0.606221D+01-0.103584D+02-0.563596D+01 56 57 58 59 60 1-0.546712D+01-0.563596D+01-0.829905D+01-0.407371D+01-0.296637D+01 2-0.487842D+01-0.342436D+01-0.407371D+01-0.100216D+02-0.612509D+01 3-0.342436D+01-0.515398D+01-0.296637D+01-0.612509D+01-0.658984D+01 61 62 63 64 65 1-0.863957D+01-0.281062D+01-0.408628D+01-0.979544D+01-0.544861D+01 2-0.281062D+01-0.657176D+01-0.605423D+01-0.544861D+01-0.488192D+01 3-0.408628D+01-0.605423D+01-0.103648D+02 0.561242D+01 0.342890D+01 66 67 68 69 70 1 0.561242D+01-0.828012D+01-0.407789D+01 0.297328D+01 0.858554D+01 2 0.342890D+01-0.407789D+01-0.100498D+02 0.613583D+01 0.281438D+01 3-0.513210D+01 0.297328D+01 0.613583D+01-0.660465D+01-0.407853D+01 71 72 73 74 75 1 0.281438D+01-0.407853D+01-0.987643D+01 0.542030D+01 0.558812D+01 2 0.657762D+01-0.606449D+01 0.542030D+01-0.485267D+01-0.342589D+01 3-0.606449D+01 0.103731D+02 0.558812D+01-0.342589D+01-0.513431D+01 76 77 78 79 80 1 0.820733D+01-0.406002D+01-0.297839D+01 0.853834D+01-0.282353D+01 2-0.406002D+01 0.100388D+02 0.613827D+01-0.282353D+01 0.658548D+01 3-0.297839D+01 0.613827D+01 0.660082D+01-0.407684D+01 0.606629D+01 81 82 83 84 85 1-0.407684D+01 0.101072D+02 0.446213D-02 0.515503D+01 0.158115D-01 2 0.606629D+01 0.446213D-02 0.216524D+01 0.174680D-02 0.266961D+00 3 0.103804D+02 0.515503D+01 0.174680D-02 0.833130D+01-0.505859D-02 86 87 88 89 90 1 0.266961D+00-0.505859D-02 0.390974D+01-0.111696D-01 0.849001D+01 2-0.350502D-02 0.234664D+01-0.111696D-01 0.275282D+01-0.153519D-01 3 0.234664D+01-0.129145D-01 0.849001D+01-0.153519D-01 0.205167D+02 91 92 93 94 95 1 0.275145D+02 0.106267D-01 0.234840D-01-0.310093D-01-0.738530D+00 2 0.106267D-01 0.326286D+01-0.102318D-01-0.738530D+00-0.321474D-03 3 0.234840D-01-0.102318D-01 0.507945D+01-0.590071D-01 0.143535D-02 96 97 98 99 100 1-0.590071D-01 0.259243D+00-0.593558D-01 0.106020D+02-0.119399D+02 2 0.143535D-02-0.593558D-01-0.107233D-01-0.279833D-02 0.809593D+00 3-0.584090D-02 0.106020D+02-0.279833D-02-0.855553D-02 0.414270D-02 101 102 103 104 105 1 0.809593D+00 0.414270D-02-0.702232D+01 0.382394D+01 0.253044D-02 2 0.282892D+01 0.138658D-01 0.382394D+01-0.210539D+01 0.661979D-02 3 0.138658D-01-0.194213D-02 0.253044D-02 0.661979D-02-0.244546D+01 106 107 108 109 110 1-0.817337D-01 0.102087D-01 0.256216D+01-0.118852D+02-0.793843D+00 2 0.102087D-01 0.137682D-02-0.111678D+01-0.793843D+00 0.282983D+01 3 0.256216D+01-0.111678D+01-0.248859D-01-0.412199D-02 0.148991D-01 111 112 113 114 115 1-0.412199D-02 0.705912D+01 0.382946D+01 0.879112D-02 0.500832D-02 2 0.148991D-01 0.382946D+01 0.209465D+01-0.903506D-02 0.568920D-02 3 0.113812D-02 0.879112D-02-0.903506D-02 0.244540D+01 0.256037D+01 116 117 118 119 120 1 0.568920D-02 0.256037D+01 0.102482D+02 0.112423D+01 0.817653D-02 2 0.831666D-03 0.111647D+01 0.112423D+01-0.846210D+00-0.540082D-02 3 0.111647D+01 0.269383D-01 0.817653D-02-0.540082D-02 0.125044D+00 121 122 123 124 125 1-0.113270D+01 0.276962D+00 0.228967D-01-0.719813D-01 0.240607D-01 2 0.276962D+00 0.102163D+00 0.193438D-01 0.240607D-01 0.445391D-01 3 0.228967D-01 0.193438D-01 0.387343D+00-0.377659D+01-0.389369D+01 126 127 128 129 130 1-0.377659D+01 0.103133D+02 0.853158D+00-0.191394D-03-0.464012D+01 2-0.389369D+01 0.853158D+00 0.116491D+01 0.101649D-01 0.830084D+00 3-0.363662D-01-0.191394D-03 0.101649D-01-0.654562D+00 0.143654D-01 131 132 133 134 135 1 0.830084D+00 0.143654D-01-0.155387D-01 0.587624D-02-0.141647D+01 2-0.548560D+01-0.219068D-01 0.587624D-02-0.207164D-01-0.105301D+01 3-0.219068D-01-0.392186D+00-0.141647D+01-0.105301D+01-0.122013D-01 136 137 138 139 140 1 0.102291D+02-0.113107D+01-0.384415D-02 0.114379D+01 0.265527D+00 2-0.113107D+01-0.842877D+00-0.445481D-02 0.265527D+00-0.969936D-01 3-0.384415D-02-0.445481D-02 0.125162D+00 0.211305D-01-0.195436D-01 141 142 143 144 145 1 0.211305D-01-0.627878D-01 0.192101D-01-0.377652D+01 0.102780D+02 2-0.195436D-01 0.192101D-01-0.400411D-01 0.389749D+01-0.858814D+00 3-0.388052D+00-0.377652D+01 0.389749D+01 0.425105D-01-0.126914D-01 146 147 148 149 150 1-0.858814D+00-0.126914D-01 0.461807D+01 0.829940D+00 0.111778D-01 2 0.116999D+01 0.111604D-01 0.829940D+00 0.548247D+01 0.217049D-01 3 0.111604D-01-0.651993D+00 0.111778D-01 0.217049D-01 0.394249D+00 151 152 153 154 155 1 0.483476D-01 0.157579D-01-0.140744D+01-0.121256D+02 0.668938D-02 2 0.157579D-01 0.179302D-01 0.105206D+01 0.668938D-02-0.134088D+01 3-0.140744D+01 0.105206D+01 0.121560D-01-0.155036D-02-0.940302D-02 156 157 158 159 160 1-0.155036D-02 0.114413D-01 0.178000D+01 0.413291D-01-0.203612D-01 2-0.940302D-02 0.178000D+01-0.174174D-02 0.375864D-03 0.401611D-01 3 0.455720D+00 0.413291D-01 0.375864D-03-0.453298D-03-0.616117D+01 161 162 163 164 165 1 0.401611D-01-0.616117D+01-0.656947D+01-0.373286D+01-0.170032D-01 2 0.991776D-04 0.335878D-02-0.373286D+01-0.234044D+01-0.123848D-01 3 0.335878D-02 0.245262D-02-0.170032D-01-0.123848D-01 0.236867D+00 166 167 168 169 170 1-0.856575D+01-0.591186D+01-0.260111D-01-0.143531D-01-0.271048D-01 2-0.591186D+01-0.728634D+01-0.336354D-01-0.271048D-01-0.350451D-01 3-0.260111D-01-0.336354D-01-0.313087D+00-0.476340D+00-0.322314D+00 171 172 173 174 175 1-0.476340D+00-0.655226D+01 0.373263D+01 0.222570D-01 0.855582D+01 2-0.322314D+00 0.373263D+01-0.234041D+01-0.145665D-01-0.591613D+01 3-0.532068D-02 0.222570D-01-0.145665D-01 0.237561D+00-0.313127D-01 176 177 178 179 180 1-0.591613D+01-0.313127D-01 0.743734D-01-0.290408D-01-0.477222D+00 2 0.730197D+01 0.369943D-01-0.290408D-01 0.355110D-01 0.322624D+00 3 0.369943D-01 0.312842D+00-0.477222D+00 0.322624D+00 0.493289D-02 181 182 183 184 185 1-0.184538D+02 0.913429D-02 0.489985D-02 0.141167D-01-0.147958D+01 2 0.913429D-02-0.493939D+00-0.126366D-02-0.147958D+01 0.321977D-02 3 0.489985D-02-0.126366D-02-0.304447D+00-0.338243D-02 0.337584D-03 186 187 188 189 1-0.338243D-02-0.488096D-02-0.346061D-02-0.803579D+00 2 0.337584D-03-0.346061D-02-0.118636D-03 0.330725D-03 3 0.772933D-03-0.803579D+00 0.330725D-03 0.509279D-03 Property number 1 -- Alpha(-w,w) derivatives, frequency 2 0.058042: 1 2 3 4 5 1-0.898488D+02-0.115057D-01-0.228201D-01 0.220191D+00-0.286548D+02 2-0.115057D-01-0.997165D+01 0.194417D-02-0.286548D+02-0.102664D-01 3-0.228201D-01 0.194417D-02-0.106570D+02-0.233615D-01-0.138364D-01 6 7 8 9 10 1-0.233615D-01 0.641116D+00-0.272356D-01-0.251283D+02 0.902744D+02 2-0.138364D-01-0.272356D-01 0.130741D-01-0.181776D-01-0.325351D-01 3 0.122485D-01-0.251283D+02-0.181776D-01-0.924634D-02-0.224589D-01 11 12 13 14 15 1-0.325351D-01-0.224589D-01-0.183486D+00 0.291139D+02 0.105956D-01 2 0.339684D+01-0.341497D-03 0.291139D+02 0.215664D-01 0.905483D-02 3-0.341497D-03 0.343882D+01 0.105956D-01 0.905483D-02-0.410531D-02 16 17 18 19 20 1-0.312365D+00 0.112940D-01 0.269856D+02 0.108983D+02 0.483848D+01 2 0.112940D-01-0.593301D-02 0.126731D-01 0.483848D+01 0.112717D+02 3 0.269856D+02 0.126731D-01 0.168542D-01 0.296398D-02 0.225368D-02 21 22 23 24 25 1 0.296398D-02 0.208724D+01 0.104529D+02-0.692139D-02 0.389275D-01 2 0.225368D-02 0.104529D+02 0.252942D+02-0.197588D-02-0.523319D-03 3 0.296706D+01-0.692139D-02-0.197588D-02 0.332024D+01 0.128986D+01 26 27 28 29 30 1-0.523319D-03 0.128986D+01 0.110492D+02-0.478237D+01-0.466200D-02 2 0.388787D-02 0.255618D+01-0.478237D+01 0.112517D+02 0.357425D-02 3 0.255618D+01-0.378936D-03-0.466200D-02 0.357425D-02 0.296546D+01 31 32 33 34 35 1-0.192063D+01 0.104635D+02 0.110310D-01 0.527350D-01 0.861462D-02 2 0.104635D+02-0.253488D+02-0.162811D-01 0.861462D-02-0.125839D-01 3 0.110310D-01-0.162811D-01-0.332117D+01 0.129274D+01-0.255663D+01 36 37 38 39 40 1 0.129274D+01 0.112975D+02-0.207185D-02-0.387772D+01 0.283067D-01 2-0.255663D+01-0.207185D-02 0.274310D+01-0.372835D-02 0.104537D+01 3-0.627573D-02-0.387772D+01-0.372835D-02 0.111963D+02 0.547533D-03 41 42 43 44 45 1 0.104537D+01 0.547533D-03-0.174785D+01 0.357080D-02 0.109913D+02 2 0.719743D-03-0.259382D+01 0.357080D-02-0.334339D+01-0.224661D-02 3-0.259382D+01 0.370840D-02 0.109913D+02-0.224661D-02-0.257418D+02 46 47 48 49 50 1-0.120948D+02 0.898382D+01-0.882736D+01 0.179275D+02-0.570776D+01 2 0.898382D+01-0.662326D+01 0.431232D+01-0.570776D+01 0.118209D+02 3-0.882736D+01 0.431232D+01-0.694152D+01 0.428354D+01-0.787193D+01 51 52 53 54 55 1 0.428354D+01-0.181206D+02 0.392572D+01-0.568851D+01-0.119376D+02 2-0.787193D+01 0.392572D+01-0.850227D+01 0.777850D+01-0.901112D+01 3 0.850456D+01-0.568851D+01 0.777850D+01-0.122149D+02-0.887337D+01 56 57 58 59 60 1-0.901112D+01-0.887337D+01-0.180506D+02-0.570394D+01-0.428221D+01 2-0.663182D+01-0.432106D+01-0.570394D+01-0.117579D+02-0.784526D+01 3-0.432106D+01-0.695837D+01-0.428221D+01-0.784526D+01-0.849143D+01 61 62 63 64 65 1-0.182555D+02-0.392345D+01-0.570640D+01-0.121316D+02-0.898144D+01 2-0.392345D+01-0.847468D+01-0.776243D+01-0.898144D+01-0.663229D+01 3-0.570640D+01-0.776243D+01-0.122212D+02 0.884301D+01 0.431529D+01 66 67 68 69 70 1 0.884301D+01-0.179179D+02-0.570063D+01 0.427921D+01 0.181262D+02 2 0.431529D+01-0.570063D+01-0.117965D+02 0.786545D+01 0.392536D+01 3-0.694027D+01 0.427921D+01 0.786545D+01-0.851354D+01-0.570014D+01 71 72 73 74 75 1 0.392536D+01-0.570014D+01-0.122423D+02 0.895799D+01 0.882899D+01 2 0.848785D+01-0.777997D+01 0.895799D+01-0.661050D+01-0.429692D+01 3-0.777997D+01 0.122346D+02 0.882899D+01-0.429692D+01-0.693638D+01 76 77 78 79 80 1 0.178053D+02-0.569181D+01-0.428016D+01 0.180685D+02-0.392662D+01 2-0.569181D+01 0.117841D+02 0.786986D+01-0.392662D+01 0.849824D+01 3-0.428016D+01 0.786986D+01 0.851263D+01-0.569471D+01 0.778683D+01 81 82 83 84 85 1-0.569471D+01 0.110472D+02-0.298071D-02 0.391022D+01 0.824069D-02 2 0.778683D+01-0.298071D-02 0.274363D+01-0.530538D-02 0.104332D+01 3 0.122445D+02 0.391022D+01-0.530538D-02 0.112106D+02-0.100801D-01 86 87 88 89 90 1 0.104332D+01-0.100801D-01 0.193822D+01-0.170107D-01 0.109801D+02 2-0.105346D-01 0.259295D+01-0.170107D-01 0.334418D+01-0.220685D-01 3 0.259295D+01-0.157197D-01 0.109801D+02-0.220685D-01 0.256949D+02 91 92 93 94 95 1 0.349388D+02 0.193594D-01 0.455790D-01-0.537749D-01-0.250338D+00 2 0.193594D-01 0.523390D+01-0.933182D-02-0.250338D+00-0.420881D-02 3 0.455790D-01-0.933182D-02 0.675012D+01-0.457804D-01 0.591945D-02 96 97 98 99 100 1-0.457804D-01-0.892945D+00-0.447238D-01 0.965001D+01-0.186116D+02 2 0.591945D-02-0.447238D-01-0.143562D-01 0.250770D-02 0.690277D+00 3 0.246041D-02 0.965001D+01 0.250770D-02-0.664868D-02 0.775113D-03 101 102 103 104 105 1 0.690277D+00 0.775113D-03-0.738901D+01 0.499094D+01-0.234626D-01 2 0.291819D+01 0.144170D-01 0.499094D+01-0.299948D+01 0.311035D-02 3 0.144170D-01 0.120823D+00-0.234626D-01 0.311035D-02-0.310206D+01 106 107 108 109 110 1 0.116432D+00 0.785810D-02 0.405147D+01-0.185180D+02-0.673223D+00 2 0.785810D-02-0.404538D-02-0.966037D+00-0.673223D+00 0.292039D+01 3 0.405147D+01-0.966037D+00-0.275688D-01-0.523230D-02 0.142881D-01 111 112 113 114 115 1-0.523230D-02 0.745080D+01 0.499700D+01 0.251221D-01 0.251191D+00 2 0.142881D-01 0.499700D+01 0.299047D+01-0.854625D-02 0.351651D-02 3 0.124894D+00 0.251221D-01-0.854625D-02 0.309172D+01 0.406698D+01 116 117 118 119 120 1 0.351651D-02 0.406698D+01 0.163028D+02 0.138019D+01 0.232616D-01 2 0.806471D-02 0.965798D+00 0.138019D+01-0.722582D+00-0.687013D-02 3 0.965798D+00 0.281079D-01 0.232616D-01-0.687013D-02 0.428372D+00 121 122 123 124 125 1-0.242063D+00 0.135314D+01 0.136121D-01 0.214787D+00 0.172258D-01 2 0.135314D+01 0.186956D+00 0.223201D-01 0.172258D-01 0.475378D-01 3 0.136121D-01 0.223201D-01 0.289759D+00-0.320417D+01-0.407688D+01 126 127 128 129 130 1-0.320417D+01 0.134390D+02 0.224010D+01 0.132653D-02-0.697794D+01 2-0.407688D+01 0.224010D+01 0.102465D+01 0.113944D-01 0.219140D+00 3-0.395021D-01 0.132653D-02 0.113944D-01-0.100154D+01 0.167053D-01 131 132 133 134 135 1 0.219140D+00 0.167053D-01-0.172791D+00 0.104474D-01-0.278742D+01 2-0.550825D+01-0.209067D-01 0.104474D-01-0.198856D-01-0.118198D+01 3-0.209067D-01-0.429240D+00-0.278742D+01-0.118198D+01-0.131530D-01 136 137 138 139 140 1 0.162764D+02-0.138646D+01 0.106322D-01 0.254260D+00 0.133637D+01 2-0.138646D+01-0.718380D+00-0.572968D-02 0.133637D+01-0.181455D+00 3 0.106322D-01-0.572968D-02 0.431983D+00 0.398772D-01-0.209633D-01 141 142 143 144 145 1 0.398772D-01 0.191722D+00 0.275710D-01-0.321497D+01 0.133937D+02 2-0.209633D-01 0.275710D-01-0.426814D-01 0.407833D+01-0.224527D+01 3-0.285003D+00-0.321497D+01 0.407833D+01 0.444333D-01-0.266446D-01 146 147 148 149 150 1-0.224527D+01-0.266446D-01 0.694325D+01 0.222107D+00 0.173521D-01 2 0.102923D+01 0.126615D-01 0.222107D+00 0.550388D+01 0.212993D-01 3 0.126615D-01-0.997922D+00 0.173521D-01 0.212993D-01 0.432063D+00 151 152 153 154 155 1-0.632542D-01 0.208797D-01-0.277001D+01-0.163345D+02 0.814592D-02 2 0.208797D-01 0.170181D-01 0.118123D+01 0.814592D-02-0.172155D+01 3-0.277001D+01 0.118123D+01 0.139141D-01-0.204506D-01-0.105048D-01 156 157 158 159 160 1-0.204506D-01 0.111091D-01 0.143717D+01 0.377753D-01 0.100892D+00 2-0.105048D-01 0.143717D+01-0.180030D-02-0.425927D-03 0.378393D-01 3 0.351799D+00 0.377753D-01-0.425927D-03-0.533452D-02-0.647388D+01 161 162 163 164 165 1 0.378393D-01-0.647388D+01-0.786550D+01-0.395878D+01-0.169150D-01 2-0.387936D-03 0.295886D-02-0.395878D+01-0.224695D+01-0.123775D-01 3 0.295886D-02 0.329425D-02-0.169150D-01-0.123775D-01 0.348685D+00 166 167 168 169 170 1-0.115693D+02-0.677773D+01-0.275163D-01-0.166456D+00-0.239288D-01 2-0.677773D+01-0.734391D+01-0.341342D-01-0.239288D-01-0.355406D-01 3-0.275163D-01-0.341342D-01-0.275626D+00-0.117092D+01-0.296161D+00 171 172 173 174 175 1-0.117092D+01-0.784472D+01 0.395989D+01 0.249585D-01 0.115573D+02 2-0.296161D+00 0.395989D+01-0.224716D+01-0.147460D-01-0.678302D+01 3-0.459456D-02 0.249585D-01-0.147460D-01 0.349706D+00-0.315444D-01 176 177 178 179 180 1-0.678302D+01-0.315444D-01-0.608529D-01-0.309228D-01-0.117990D+01 2 0.735964D+01 0.378209D-01-0.309228D-01 0.361499D-01 0.297264D+00 3 0.378209D-01 0.275280D+00-0.117990D+01 0.297264D+00 0.467242D-02 181 182 183 184 185 1-0.214334D+02 0.981942D-02 0.603736D-02 0.190249D-01-0.144705D+01 2 0.981942D-02-0.415690D+00-0.120904D-02-0.144705D+01 0.318571D-02 3 0.603736D-02-0.120904D-02-0.250163D+00-0.451680D-02 0.319996D-03 186 187 188 189 1-0.451680D-02 0.492941D-01-0.475146D-02-0.576712D+00 2 0.319996D-03-0.475146D-02-0.138577D-03 0.371911D-03 3 0.628828D-03-0.576712D+00 0.371911D-03 0.214664D-03 Property number 1 -- Alpha(-w,w) derivatives, frequency 3 0.072323: 1 2 3 4 5 1-0.136718D+03-0.334565D-01-0.193776D-01 0.322682D+00-0.354918D+02 2-0.334565D-01-0.120679D+02-0.182504D-02-0.354918D+02-0.190384D-01 3-0.193776D-01-0.182504D-02-0.122266D+02-0.213500D-01-0.145961D-01 6 7 8 9 10 1-0.213500D-01 0.451884D+00-0.238887D-01-0.319696D+02 0.126566D+03 2-0.145961D-01-0.238887D-01 0.154787D-01-0.192251D-01-0.334101D-01 3 0.153031D-01-0.319696D+02-0.192251D-01-0.143235D-01-0.218442D-01 11 12 13 14 15 1-0.334101D-01-0.218442D-01-0.277141D+00 0.399596D+02 0.140582D-01 2 0.326916D+01-0.519847D-03 0.399596D+02 0.360301D-01 0.136109D-01 3-0.519847D-03 0.337583D+01 0.140582D-01 0.136109D-01-0.148045D-02 16 17 18 19 20 1-0.285900D+00 0.140462D-01 0.375169D+02 0.108759D+02 0.102800D+02 2 0.140462D-01-0.410388D-02 0.184889D-01 0.102800D+02 0.135460D+02 3 0.375169D+02 0.184889D-01 0.280464D-01 0.419498D-02 0.749791D-02 21 22 23 24 25 1 0.419498D-02 0.156152D+02 0.125229D+02-0.494614D-02 0.296898D-01 2 0.749791D-02 0.125229D+02 0.293963D+02-0.893482D-03 0.838895D-02 3 0.395648D+01-0.494614D-02-0.893482D-03 0.350412D+01-0.621649D+00 26 27 28 29 30 1 0.838895D-02-0.621649D+00 0.111214D+02-0.102134D+02-0.114905D-01 2 0.218076D-03 0.263847D+01-0.102134D+02 0.135159D+02-0.140183D-02 3 0.263847D+01 0.000000D+00-0.114905D-01-0.140183D-02 0.394511D+01 31 32 33 34 35 1-0.153763D+02 0.125343D+02 0.104865D-01 0.279601D-01 0.453227D-02 2 0.125343D+02-0.294838D+02-0.161754D-01 0.453227D-02-0.181925D-01 3 0.104865D-01-0.161754D-01-0.350342D+01-0.638903D+00-0.265116D+01 36 37 38 39 40 1-0.638903D+00 0.119401D+02-0.431522D-02-0.933762D+01 0.366987D-01 2-0.265116D+01-0.431522D-02 0.363049D+01-0.108874D-01-0.788740D+00 3-0.333425D-02-0.933762D+01-0.108874D-01 0.134277D+02-0.655942D-02 41 42 43 44 45 1-0.788740D+00-0.655942D-02-0.161538D+02-0.582010D-03 0.132899D+02 2 0.600339D-02-0.270008D+01-0.582010D-03-0.354213D+01 0.119704D-02 3-0.270008D+01 0.393334D-03 0.132899D+02 0.119704D-02-0.299983D+02 46 47 48 49 50 1-0.898345D+01 0.731843D+01-0.719358D+01 0.185979D+02-0.733057D+01 2 0.731843D+01-0.813284D+01 0.507429D+01-0.733057D+01 0.134787D+02 3-0.719358D+01 0.507429D+01-0.852188D+01 0.388556D+01-0.932842D+01 51 52 53 54 55 1 0.388556D+01-0.186569D+02 0.352006D+01-0.730189D+01-0.870936D+01 2-0.932842D+01 0.352006D+01-0.100903D+02 0.921261D+01-0.734673D+01 3 0.100457D+02-0.730189D+01 0.921261D+01-0.138983D+02-0.723666D+01 56 57 58 59 60 1-0.734673D+01-0.723666D+01-0.187527D+02-0.733332D+01-0.388743D+01 2-0.814646D+01-0.507442D+01-0.733332D+01-0.133975D+02-0.928512D+01 3-0.507442D+01-0.853881D+01-0.388743D+01-0.928512D+01-0.100258D+02 61 62 63 64 65 1-0.188315D+02-0.352301D+01-0.732009D+01-0.895156D+01-0.732090D+01 2-0.352301D+01-0.100536D+02-0.919361D+01-0.732090D+01-0.814832D+01 3-0.732009D+01-0.919361D+01-0.138917D+02 0.720834D+01 0.507643D+01 66 67 68 69 70 1 0.720834D+01-0.186286D+02-0.732612D+01 0.388345D+01 0.186750D+02 2 0.507643D+01-0.732612D+01-0.134544D+02 0.931012D+01 0.352128D+01 3-0.851708D+01 0.388345D+01 0.931012D+01-0.100550D+02-0.731508D+01 71 72 73 74 75 1 0.352128D+01-0.731508D+01-0.914007D+01 0.729743D+01 0.719197D+01 2 0.100742D+02-0.922259D+01 0.729743D+01-0.812409D+01-0.506350D+01 3-0.922259D+01 0.139132D+02 0.719197D+01-0.506350D+01-0.851928D+01 76 77 78 79 80 1 0.184576D+02-0.731689D+01-0.388440D+01 0.185614D+02-0.351984D+01 2-0.731689D+01 0.134450D+02 0.932726D+01-0.351984D+01 0.100856D+02 3-0.388440D+01 0.932726D+01 0.100558D+02-0.731229D+01 0.923391D+01 81 82 83 84 85 1-0.731229D+01 0.116975D+02-0.767198D-02 0.937959D+01 0.410361D-02 2 0.923391D+01-0.767198D-02 0.363848D+01-0.812387D-03-0.772162D+00 3 0.139374D+02 0.937959D+01-0.812387D-03 0.134521D+02-0.563714D-02 86 87 88 89 90 1-0.772162D+00-0.563714D-02 0.163611D+02-0.180959D-01 0.132766D+02 2-0.986944D-02 0.268936D+01-0.180959D-01 0.354476D+01-0.242180D-01 3 0.268936D+01-0.234362D-01 0.132766D+02-0.242180D-01 0.299257D+02 91 92 93 94 95 1 0.315423D+02 0.322244D-01 0.136146D-01-0.735289D-01-0.501428D+00 2 0.322244D-01 0.702944D+01-0.452107D-02-0.501428D+00-0.568595D-02 3 0.136146D-01-0.452107D-02 0.779451D+01-0.940639D-01-0.210699D-02 96 97 98 99 100 1-0.940639D-01-0.335414D+00-0.794134D-01 0.155800D+02-0.278287D+02 2-0.210699D-02-0.794134D-01-0.159864D-01 0.315565D-02 0.424000D+00 3-0.250840D-01 0.155800D+02 0.315565D-02-0.858694D-02 0.184365D-01 101 102 103 104 105 1 0.424000D+00 0.184365D-01-0.356316D+00 0.673264D+01 0.148569D-01 2 0.291729D+01 0.139765D-01 0.673264D+01-0.380576D+01 0.268503D-02 3 0.139765D-01 0.318184D+00 0.148569D-01 0.268503D-02-0.329467D+01 106 107 108 109 110 1 0.127676D+00 0.358528D-01 0.453954D+01-0.276999D+02-0.407194D+00 2 0.358528D-01-0.111554D-01-0.823435D+00-0.407194D+00 0.291940D+01 3 0.453954D+01-0.823435D+00-0.263740D-01 0.139570D-01 0.121929D-01 111 112 113 114 115 1 0.139570D-01 0.439603D+00 0.674502D+01 0.156749D-01 0.447811D-01 2 0.121929D-01 0.674502D+01 0.379934D+01 0.306929D-03-0.105518D-01 3 0.319121D+00 0.156749D-01 0.306929D-03 0.331133D+01 0.448253D+01 116 117 118 119 120 1-0.105518D-01 0.448253D+01 0.246697D+02 0.167418D+01 0.584143D-02 2 0.122736D-01 0.821340D+00 0.167418D+01-0.570164D+00-0.567433D-02 3 0.821340D+00 0.287871D-01 0.584143D-02-0.567433D-02 0.462426D+00 121 122 123 124 125 1 0.250947D+01 0.287960D+01 0.385898D-01 0.313778D-01 0.219787D-01 2 0.287960D+01 0.346320D+00 0.208079D-01 0.219787D-01 0.491933D-01 3 0.385898D-01 0.208079D-01 0.444235D+00-0.418206D+01-0.405244D+01 126 127 128 129 130 1-0.418206D+01 0.198900D+02 0.413523D+01 0.139479D-01-0.122626D+02 2-0.405244D+01 0.413523D+01 0.930660D+00 0.124023D-01-0.718579D+00 3-0.380251D-01 0.139479D-01 0.124023D-01-0.121923D+01 0.189606D-01 131 132 133 134 135 1-0.718579D+00 0.189606D-01-0.130085D+00 0.116625D-01-0.376425D+01 2-0.552124D+01-0.203392D-01 0.116625D-01-0.192006D-01-0.136350D+01 3-0.203392D-01-0.417912D+00-0.376425D+01-0.136350D+01-0.155422D-01 136 137 138 139 140 1 0.246314D+02-0.167635D+01-0.116746D-01-0.247323D+01 0.285459D+01 2-0.167635D+01-0.565300D+00-0.517225D-02 0.285459D+01-0.339182D+00 3-0.116746D-01-0.517225D-02 0.463131D+00 0.361647D-01-0.220766D-01 141 142 143 144 145 1 0.361647D-01 0.107449D+00 0.528556D-01-0.414051D+01 0.198186D+02 2-0.220766D-01 0.528556D-01-0.420402D-01 0.405590D+01-0.414030D+01 3-0.450511D+00-0.414051D+01 0.405590D+01 0.439442D-01-0.375171D-01 146 147 148 149 150 1-0.414030D+01-0.375171D-01 0.122047D+02-0.714376D+00 0.158186D-01 2 0.933363D+00 0.132701D-01-0.714376D+00 0.551542D+01 0.203290D-01 3 0.132701D-01-0.121632D+01 0.158186D-01 0.203290D-01 0.420502D+00 151 152 153 154 155 1-0.773536D-02 0.153991D-01-0.376868D+01-0.199086D+02 0.921926D-02 2 0.153991D-01 0.146916D-01 0.136053D+01 0.921926D-02-0.195214D+01 3-0.376868D+01 0.136053D+01 0.150141D-01 0.602493D-02-0.134318D-01 156 157 158 159 160 1 0.602493D-02 0.830800D-02 0.866057D+00 0.437388D-01 0.511709D-01 2-0.134318D-01 0.866057D+00-0.226318D-02 0.160771D-02 0.413438D-01 3 0.593817D+00 0.437388D-01 0.160771D-02 0.231924D-02-0.739364D+01 161 162 163 164 165 1 0.413438D-01-0.739364D+01-0.957779D+01-0.413566D+01-0.175430D-01 2 0.176892D-02 0.491787D-02-0.413566D+01-0.213491D+01-0.120561D-01 3 0.491787D-02 0.302178D-02-0.175430D-01-0.120561D-01 0.429679D+00 166 167 168 169 170 1-0.162400D+02-0.773667D+01-0.315315D-01-0.160513D+00-0.395049D-01 2-0.773667D+01-0.736168D+01-0.347520D-01-0.395049D-01-0.365036D-01 3-0.315315D-01-0.347520D-01-0.220380D+00-0.113427D+01-0.288370D+00 171 172 173 174 175 1-0.113427D+01-0.955571D+01 0.413914D+01 0.256917D-01 0.162242D+02 2-0.288370D+00 0.413914D+01-0.213537D+01-0.146083D-01-0.774273D+01 3-0.454528D-02 0.256917D-01-0.146083D-01 0.430236D+00-0.383822D-01 176 177 178 179 180 1-0.774273D+01-0.383822D-01 0.652173D-01-0.277881D-01-0.111226D+01 2 0.737690D+01 0.381677D-01-0.277881D-01 0.355657D-01 0.287918D+00 3 0.381677D-01 0.219646D+00-0.111226D+01 0.287918D+00 0.387264D-02 181 182 183 184 185 1-0.255998D+02 0.100602D-01 0.580479D-02 0.226492D-01-0.137189D+01 2 0.100602D-01-0.363802D+00-0.121530D-02-0.137189D+01 0.332667D-02 3 0.580479D-02-0.121530D-02-0.207485D+00-0.280277D-02 0.323045D-03 186 187 188 189 1-0.280277D-02 0.266137D-01-0.379087D-02-0.688640D+00 2 0.323045D-03-0.379087D-02-0.327109D-03 0.186431D-03 3 0.857709D-03-0.688640D+00 0.186431D-03 0.274767D-03 Property number 1 -- Alpha(-w,w) derivatives, frequency 4 0.088645: 1 2 3 4 5 1-0.842654D+03-0.509818D+00-0.349930D+00 0.105856D+01-0.106772D+03 2-0.509818D+00-0.159515D+02-0.110924D-01-0.106772D+03-0.119157D+00 3-0.349930D+00-0.110924D-01-0.149556D+02-0.686029D-01-0.523583D-01 6 7 8 9 10 1-0.686029D-01 0.133321D+01-0.683844D-01-0.934220D+02 0.755266D+03 2-0.523583D-01-0.683844D-01 0.336186D-01-0.627718D-01 0.162836D+00 3 0.319746D-01-0.934220D+02-0.627718D-01-0.804386D-01 0.135027D+00 11 12 13 14 15 1 0.162836D+00 0.135027D+00-0.129795D+01 0.115801D+03 0.676017D-01 2 0.238650D+01 0.394446D-03 0.115801D+03 0.141496D+00 0.595883D-01 3 0.394446D-03 0.259138D+01 0.676017D-01 0.595883D-01-0.699492D-02 16 17 18 19 20 1-0.129792D+01 0.663539D-01 0.108663D+03 0.241589D+03-0.226541D+01 2 0.663539D-01-0.114545D-01 0.775684D-01-0.226541D+01 0.186237D+02 3 0.108663D+03 0.775684D-01 0.103628D+00 0.186968D+00-0.119277D-01 21 22 23 24 25 1 0.186968D+00 0.132992D+03-0.196333D+02 0.312043D-01 0.253946D+00 2-0.119277D-01-0.196333D+02 0.398367D+02-0.566096D-01 0.269662D-01 3 0.795879D+01 0.312043D-01-0.566096D-01 0.420071D+01-0.182051D+02 26 27 28 29 30 1 0.269662D-01-0.182051D+02 0.242387D+03 0.308847D+01 0.153612D+00 2 0.170598D-01 0.355468D+01 0.308847D+01 0.186116D+02 0.149730D-01 3 0.355468D+01-0.578980D-01 0.153612D+00 0.149730D-01 0.795667D+01 31 32 33 34 35 1-0.132219D+03-0.196100D+02-0.518677D-01 0.500534D+00 0.172128D-01 2-0.196100D+02-0.400343D+02-0.568526D-01 0.172128D-01 0.411087D-02 3-0.518677D-01-0.568526D-01-0.422407D+01-0.182009D+02-0.357040D+01 36 37 38 39 40 1-0.182009D+02 0.270190D+03 0.238658D+00 0.709631D+01 0.698481D+00 2-0.357040D+01 0.238658D+00 0.717340D+01 0.110671D-01-0.205809D+02 3-0.314064D-01 0.709631D+01 0.110671D-01 0.183586D+02 0.290332D-01 41 42 43 44 45 1-0.205809D+02 0.290332D-01-0.147827D+03-0.676670D-01-0.223930D+02 2-0.331435D-01-0.371372D+01-0.676670D-01-0.413681D+01-0.512944D-01 3-0.371372D+01 0.346806D-01-0.223930D+02-0.512944D-01-0.412538D+02 46 47 48 49 50 1-0.191369D+03 0.671109D+00-0.983219D+00 0.220264D+03 0.112220D+02 2 0.671109D+00-0.122418D+02 0.576204D+01 0.112220D+02 0.176587D+02 3-0.983219D+00 0.576204D+01-0.128234D+02-0.505959D+01-0.129782D+02 51 52 53 54 55 1-0.505959D+01-0.220156D+03-0.750785D+01 0.128532D+02-0.189809D+03 2-0.129782D+02-0.750785D+01-0.137963D+02 0.129474D+02-0.131950D+01 3 0.136205D+02 0.128532D+02 0.129474D+02-0.180182D+02-0.120253D+01 56 57 58 59 60 1-0.131950D+01-0.120253D+01-0.221199D+03 0.109237D+02 0.501470D+01 2-0.122291D+02-0.575480D+01 0.109237D+02-0.174647D+02-0.129512D+02 3-0.575480D+01-0.128819D+02 0.501470D+01-0.129512D+02-0.135996D+02 61 62 63 64 65 1-0.220990D+03 0.724828D+01 0.128078D+02-0.191245D+03-0.114589D+01 2 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0.123521D+00-0.203507D-01-0.520675D+00-0.825749D-02 0.273253D+01 3 0.786337D+01-0.520675D+00-0.257337D-01-0.349033D-02 0.101038D-01 111 112 113 114 115 1-0.349033D-02-0.160687D+03 0.219431D+02 0.297810D-01-0.510078D+00 2 0.101038D-01 0.219431D+02 0.548407D+01 0.134664D-01 0.389960D-01 3 0.394185D+00 0.297810D-01 0.134664D-01 0.423937D+01 0.777867D+01 116 117 118 119 120 1 0.389960D-01 0.777867D+01 0.114257D+03 0.403985D+01 0.564169D-01 2 0.261994D-01 0.524650D+00 0.403985D+01-0.210779D+00-0.460694D-02 3 0.524650D+00 0.335937D-01 0.564169D-01-0.460694D-02 0.816417D+00 121 122 123 124 125 1 0.467204D+02 0.120696D+02 0.131544D+00 0.122235D+00 0.934807D-01 2 0.120696D+02 0.654889D+00 0.269862D-01 0.934807D-01 0.516275D-01 3 0.131544D+00 0.269862D-01 0.510418D+00-0.739445D+01-0.404284D+01 126 127 128 129 130 1-0.739445D+01 0.108536D+03 0.165352D+02 0.104695D+00-0.791971D+02 2-0.404284D+01 0.165352D+02 0.721075D+00 0.195347D-01-0.748356D+01 3-0.406011D-01 0.104695D+00 0.195347D-01-0.172095D+01-0.352472D-02 131 132 133 134 135 1-0.748356D+01-0.352472D-02-0.773832D+00-0.238873D-01-0.944130D+01 2-0.565825D+01-0.223740D-01-0.238873D-01-0.187357D-01-0.166235D+01 3-0.223740D-01-0.457843D+00-0.944130D+01-0.166235D+01-0.235602D-01 136 137 138 139 140 1 0.114017D+03-0.391853D+01 0.993691D-02-0.462567D+02 0.119492D+02 2-0.391853D+01-0.208734D+00-0.628856D-02 0.119492D+02-0.623394D+00 3 0.993691D-02-0.628856D-02 0.817130D+00 0.840999D-01-0.191946D-01 141 142 143 144 145 1 0.840999D-01 0.804225D-01 0.113168D+00-0.736689D+01 0.108011D+03 2-0.191946D-01 0.113168D+00-0.424497D-01 0.404228D+01-0.164499D+02 3-0.514309D+00-0.736689D+01 0.404228D+01 0.412624D-01-0.941562D-01 146 147 148 149 150 1-0.164499D+02-0.941562D-01 0.789670D+02-0.740282D+01 0.309418D-01 2 0.691991D+00 0.976793D-02-0.740282D+01 0.563519D+01 0.161030D-01 3 0.976793D-02-0.171624D+01 0.309418D-01 0.161030D-01 0.462292D+00 151 152 153 154 155 1 0.229069D+00 0.257448D-01-0.940533D+01-0.299905D+02-0.224521D-02 2 0.257448D-01 0.120342D-01 0.165117D+01-0.224521D-02-0.227121D+01 3-0.940533D+01 0.165117D+01 0.135200D-01 0.618695D-02-0.159867D-01 156 157 158 159 160 1 0.618695D-02-0.807263D-01-0.302083D+01 0.340648D-01 0.122496D+00 2-0.159867D-01-0.302083D+01-0.846083D-02-0.887626D-03 0.315053D-01 3 0.735541D+00 0.340648D-01-0.887626D-03 0.145925D-03-0.100690D+02 161 162 163 164 165 1 0.315053D-01-0.100690D+02-0.296102D+02-0.533266D+01-0.239345D-01 2 0.865886D-03 0.352424D-02-0.533266D+01-0.187987D+01-0.119422D-01 3 0.352424D-02 0.149407D-02-0.239345D-01-0.119422D-01 0.606793D+00 166 167 168 169 170 1-0.685306D+02-0.131871D+02-0.691937D-01-0.544857D+00-0.621216D-01 2-0.131871D+02-0.735687D+01-0.375773D-01-0.621216D-01-0.366832D-01 3-0.691937D-01-0.375773D-01-0.111012D+00-0.206502D+01-0.288670D+00 171 172 173 174 175 1-0.206502D+01-0.295941D+02 0.533933D+01 0.305695D-01 0.684658D+02 2-0.288670D+00 0.533933D+01-0.187804D+01-0.135528D-01-0.131535D+02 3-0.497210D-02 0.305695D-01-0.135528D-01 0.607303D+00-0.483386D-01 176 177 178 179 180 1-0.131535D+02-0.483386D-01 0.344375D+00-0.507578D-01-0.204767D+01 2 0.735968D+01 0.365833D-01-0.507578D-01 0.354650D-01 0.287296D+00 3 0.365833D-01 0.110277D+00-0.204767D+01 0.287296D+00 0.220195D-02 181 182 183 184 185 1-0.640612D+02-0.545492D-02-0.369533D-02 0.178964D+00-0.999022D+00 2-0.545492D-02-0.254133D+00-0.139887D-02-0.999022D+00 0.417465D-02 3-0.369533D-02-0.139887D-02-0.959101D-01 0.805610D-03 0.369818D-03 186 187 188 189 1 0.805610D-03 0.563054D-01-0.154391D-02-0.715923D+00 2 0.369818D-03-0.154391D-02-0.554771D-03 0.200935D-04 3 0.124109D-02-0.715923D+00 0.200935D-04 0.335096D-03 Property number 1 -- Alpha(-w,w) derivatives, frequency 5 0.123144: 1 2 3 4 5 1-0.761529D+05-0.714086D+01-0.207946D+01 0.145563D+04 0.220532D+04 2-0.714086D+01-0.638763D+02-0.319421D-01 0.220532D+04 0.870947D+00 3-0.207946D+01-0.319421D-01-0.709923D+02 0.609208D+01 0.154942D+00 6 7 8 9 10 1 0.609208D+01 0.122859D+04 0.665717D+01 0.194706D+04 0.636009D+05 2 0.154942D+00 0.665717D+01 0.218950D+00 0.304946D+00 0.185403D+02 3 0.269324D+00 0.194706D+04 0.304946D+00 0.458615D+00 0.105702D+02 11 12 13 14 15 1 0.185403D+02 0.105702D+02-0.997374D+03-0.250134D+04-0.545180D+01 2 0.219813D+01 0.103779D-01-0.250134D+04-0.802485D+00-0.161295D+00 3 0.103779D-01 0.111923D+02-0.545180D+01-0.161295D+00-0.140224D+00 16 17 18 19 20 1-0.841369D+03-0.579101D+01-0.237018D+04 0.501093D+05-0.863116D+03 2-0.579101D+01-0.112060D+00-0.339493D+00-0.863116D+03 0.982834D+02 3-0.237018D+04-0.339493D+00-0.387010D+00-0.195280D+01-0.106772D+00 21 22 23 24 25 1-0.195280D+01 0.718603D+05-0.114153D+04 0.333312D+01 0.934491D+03 2-0.106772D+00-0.114153D+04 0.559644D+02-0.366548D-01 0.222045D+02 3-0.216301D+01 0.333312D+01-0.366548D-01 0.780025D+01-0.297020D+03 26 27 28 29 30 1 0.222045D+02-0.297020D+03 0.499454D+05 0.836265D+03 0.571734D+01 2 0.226799D+00-0.496836D+02 0.836265D+03 0.985064D+02 0.153388D+00 3-0.496836D+02-0.247306D-01 0.571734D+01 0.153388D+00-0.188338D+01 31 32 33 34 35 1-0.704864D+05-0.119864D+04-0.103414D+01-0.491776D+02-0.163905D+02 2-0.119864D+04-0.563527D+02-0.261991D+00-0.163905D+02-0.106768D+00 3-0.103414D+01-0.261991D+00-0.787512D+01-0.344440D+03 0.499579D+02 36 37 38 39 40 1-0.344440D+03 0.650324D+05 0.798685D+01 0.670061D+03 0.183110D+03 2 0.499579D+02 0.798685D+01 0.522921D+01 0.148456D+00-0.577908D+03 3-0.254644D-01 0.670061D+03 0.148456D+00 0.877406D+02-0.202402D+02 41 42 43 44 45 1-0.577908D+03-0.202402D+02-0.557387D+05-0.368456D+01-0.117480D+04 2-0.204811D+00 0.493559D+02-0.368456D+01-0.377966D+01-0.284837D+00 3 0.493559D+02 0.116815D+00-0.117480D+04-0.284837D+00-0.714764D+02 46 47 48 49 50 1-0.782047D+05-0.875209D+03 0.657648D+03 0.393867D+05 0.113396D+04 2-0.875209D+03-0.552627D+02 0.495047D+02 0.113396D+04-0.420842D+01 3 0.657648D+03 0.495047D+02-0.478938D+02-0.419472D+03-0.220086D+02 51 52 53 54 55 1-0.419472D+03-0.296269D+05-0.566998D+03 0.979505D+03-0.774535D+05 2-0.220086D+02-0.566998D+03-0.761041D+02 0.218072D+02 0.871903D+03 3 0.664168D+02 0.979505D+03 0.218072D+02-0.113284D+02 0.676952D+03 56 57 58 59 60 1 0.871903D+03 0.676952D+03-0.411317D+05 0.107299D+04 0.402235D+03 2-0.546564D+02-0.494455D+02 0.107299D+04 0.469691D+01-0.219799D+02 3-0.494455D+02-0.482052D+02 0.402235D+03-0.219799D+02-0.665146D+02 61 62 63 64 65 1-0.303791D+05 0.580344D+03 0.961504D+03-0.783026D+05 0.859769D+03 2 0.580344D+03-0.756574D+02-0.216888D+02 0.859769D+03-0.545568D+02 3 0.961504D+03-0.216888D+02-0.118905D+02-0.673131D+03 0.494405D+02 66 67 68 69 70 1-0.673131D+03-0.404834D+05 0.109298D+04-0.391567D+03 0.288338D+05 2 0.494405D+02 0.109298D+04 0.490531D+01 0.220929D+02-0.596666D+03 3-0.483733D+02-0.391567D+03 0.220929D+02-0.667480D+02 0.999773D+03 71 72 73 74 75 1-0.596666D+03 0.999773D+03-0.774574D+05-0.858040D+03-0.651953D+03 2 0.755451D+02-0.215592D+02-0.858040D+03-0.550325D+02-0.494459D+02 3-0.215592D+02 0.118208D+02-0.651953D+03-0.494459D+02-0.482482D+02 76 77 78 79 80 1 0.396155D+05 0.113543D+04 0.400774D+03 0.290913D+05 0.573881D+03 2 0.113543D+04-0.458121D+01 0.220168D+02 0.573881D+03 0.761340D+02 3 0.400774D+03 0.220168D+02 0.667414D+02 0.100492D+04 0.218343D+02 81 82 83 84 85 1 0.100492D+04 0.650299D+05 0.187214D+01-0.693133D+03 0.993059D+03 2 0.218343D+02 0.187214D+01 0.504990D+01-0.259156D+00-0.540842D+03 3 0.115751D+02-0.693133D+03-0.259156D+00 0.877494D+02 0.271004D+02 86 87 88 89 90 1-0.540842D+03 0.271004D+02 0.568616D+05 0.840122D+01-0.114366D+04 2 0.312712D-01-0.491223D+02 0.840122D+01 0.374722D+01-0.263467D+00 3-0.491223D+02 0.760232D-01-0.114366D+04-0.263467D+00 0.714500D+02 91 92 93 94 95 1 0.981601D+05 0.575259D+01 0.393939D+00-0.316261D+03-0.800894D+03 2 0.575259D+01 0.505154D+02-0.439872D-01-0.800894D+03-0.302131D+00 3 0.393939D+00-0.439872D-01 0.659191D+02 0.212652D+01-0.241177D-01 96 97 98 99 100 1 0.212652D+01-0.362199D+03 0.995671D+00-0.122587D+04-0.186436D+05 2-0.241177D-01 0.995671D+00-0.126276D+00-0.195404D+00 0.202756D+02 3-0.116243D+00-0.122587D+04-0.195404D+00-0.298362D+00-0.136805D+01 101 102 103 104 105 1 0.202756D+02-0.136805D+01-0.393568D+05 0.124359D+03-0.555249D-01 2 0.104284D+02 0.699678D-01 0.124359D+03-0.313109D+02-0.732885D-01 3 0.699678D-01 0.542885D+01-0.555249D-01-0.732885D-01-0.318314D+02 106 107 108 109 110 1-0.165441D+03 0.441543D+00-0.702481D+02-0.182710D+05-0.219337D+02 2 0.441543D+00-0.204628D+00 0.388559D+01-0.219337D+02 0.104826D+02 3-0.702481D+02 0.388559D+01-0.134365D+00-0.159784D+01 0.728953D-01 111 112 113 114 115 1-0.159784D+01 0.394595D+05 0.132758D+03 0.115492D+01 0.221548D+03 2 0.728953D-01 0.132758D+03 0.313438D+02 0.475635D-01 0.107107D+01 3 0.550952D+01 0.115492D+01 0.475635D-01 0.318245D+02-0.692536D+02 116 117 118 119 120 1 0.107107D+01-0.692536D+02 0.302396D+05 0.707503D+02 0.236097D+01 2 0.213981D+00-0.390550D+01 0.707503D+02 0.276341D+00-0.805756D-01 3-0.390550D+01 0.110634D+00 0.236097D+01-0.805756D-01 0.893497D+01 121 122 123 124 125 1-0.164298D+04-0.549318D+03-0.310817D+01 0.364382D+02-0.349272D+01 2-0.549318D+03 0.780772D+01 0.793258D-02-0.349272D+01 0.740372D-01 3-0.310817D+01 0.793258D-02 0.165086D+01 0.152765D+03-0.703682D+00 126 127 128 129 130 1 0.152765D+03-0.388130D+04-0.291411D+03-0.131365D+01-0.230189D+04 2-0.703682D+00-0.291411D+03-0.139721D+01 0.162117D-01 0.931612D+02 3 0.305158D-01-0.131365D+01 0.162117D-01-0.833062D+01-0.567493D+00 131 132 133 134 135 1 0.931612D+02-0.567493D+00-0.372820D+02-0.269894D-01 0.176260D+03 2-0.778370D+01 0.473382D-02-0.269894D-01 0.124294D-01-0.727571D+01 3 0.473382D-02-0.493062D-01 0.176260D+03-0.727571D+01-0.433919D-01 136 137 138 139 140 1 0.302470D+05-0.642156D+02 0.215199D+01 0.168236D+04-0.549106D+03 2-0.642156D+02 0.250439D+00-0.858720D-01-0.549106D+03-0.813791D+01 3 0.215199D+01-0.858720D-01 0.892749D+01-0.411600D+01-0.689212D-01 141 142 143 144 145 1-0.411600D+01 0.358962D+02-0.342444D+01 0.152778D+03-0.386701D+04 2-0.689212D-01-0.342444D+01-0.472971D-01 0.749612D+00 0.291215D+03 3-0.168638D+01 0.152778D+03 0.749612D+00 0.288047D-01 0.270195D+01 146 147 148 149 150 1 0.291215D+03 0.270195D+01 0.215923D+04 0.916133D+02-0.216233D+00 2-0.118920D+01 0.738744D-01 0.916133D+02 0.784465D+01 0.159180D-01 3 0.738744D-01-0.830475D+01-0.216233D+00 0.159180D-01 0.661157D-01 151 152 153 154 155 1-0.231422D+01-0.107423D+01 0.175187D+03-0.217840D+05-0.273682D+01 2-0.107423D+01-0.279265D-01 0.733292D+01-0.273682D+01-0.119171D+01 3 0.175187D+03 0.733292D+01 0.112387D+00-0.151844D+01 0.245950D-01 156 157 158 159 160 1-0.151844D+01-0.581472D+02 0.496394D+03 0.176689D+01-0.686657D+01 2 0.245950D-01 0.496394D+03 0.133476D+00 0.181822D-01 0.269632D+01 3-0.665117D+01 0.176689D+01 0.181822D-01 0.119091D-01 0.941653D+02 161 162 163 164 165 1 0.269632D+01 0.941653D+02 0.178939D+04 0.123547D+02-0.392184D-01 2 0.128660D-02 0.182826D-01 0.123547D+02 0.269175D+01-0.400044D-02 3 0.182826D-01 0.178907D-01-0.392184D-01-0.400044D-02 0.422228D+01 166 167 168 169 170 1-0.485541D+04 0.147493D+03 0.124819D+00-0.356854D+02 0.440922D+00 2 0.147493D+03-0.679980D+01-0.269692D-01 0.440922D+00-0.338716D-01 3 0.124819D+00-0.269692D-01 0.774676D+00 0.185074D+02-0.522616D+00 171 172 173 174 175 1 0.185074D+02 0.179732D+04-0.124569D+02-0.158073D+00 0.481502D+04 2-0.522616D+00-0.124569D+02 0.269082D+01-0.488255D-02 0.149198D+03 3-0.739728D-04-0.158073D+00-0.488255D-02 0.422424D+01 0.131337D+01 176 177 178 179 180 1 0.149198D+03 0.131337D+01 0.177860D+02 0.476325D+00 0.183980D+02 2 0.689857D+01 0.512038D-01 0.476325D+00 0.264717D-01 0.528678D+00 3 0.512038D-01-0.778745D+00 0.183980D+02 0.528678D+00 0.125893D-02 181 182 183 184 185 1-0.208417D+04-0.529704D+00-0.317645D+00-0.139775D+02-0.112881D+02 2-0.529704D+00 0.497556D+00-0.653727D-02-0.112881D+02 0.407401D-02 3-0.317645D+00-0.653727D-02 0.113414D+01-0.220419D+00-0.181524D-02 186 187 188 189 1-0.220419D+00-0.196703D+01-0.136091D+00 0.128309D+02 2-0.181524D-02-0.136091D+00-0.853088D-03 0.248839D-02 3 0.333080D-02 0.128309D+02 0.248839D-02 0.315843D-02 Property number 1 -- Alpha(-w,w) derivatives, frequency 6 0.140195: 1 2 3 4 5 1-0.329676D+03 0.419144D+01 0.100705D+01 0.126027D+01 0.423477D+03 2 0.419144D+01-0.210840D+04-0.357991D+01 0.423477D+03 0.112867D+02 3 0.100705D+01-0.357991D+01-0.101485D+04 0.576721D+00 0.112362D+01 6 7 8 9 10 1 0.576721D+00 0.142407D+01 0.578772D+00 0.292838D+03 0.232945D+03 2 0.112362D+01 0.578772D+00 0.541072D+01 0.122076D+01 0.940691D+00 3 0.233082D+01 0.292838D+03 0.122076D+01 0.228995D+01 0.251911D+00 11 12 13 14 15 1 0.940691D+00 0.251911D+00-0.760469D+00-0.439729D+03-0.651313D+00 2-0.455845D+03-0.259811D+01-0.439729D+03-0.474855D+01-0.215184D+00 3-0.259811D+01 0.265607D+02-0.651313D+00-0.215184D+00-0.586119D+00 16 17 18 19 20 1-0.991803D+00-0.626327D+00-0.295646D+03-0.387862D+03-0.160948D+03 2-0.626327D+00-0.259226D+01-0.432028D+00-0.160948D+03 0.111799D+04 3-0.295646D+03-0.432028D+00-0.705699D+00-0.215496D+00 0.200102D+01 21 22 23 24 25 1-0.215496D+00 0.254922D+03 0.784334D+02-0.466559D+00 0.566447D+00 2 0.200102D+01 0.784334D+02 0.115497D+04 0.591153D+00-0.372846D+00 3-0.195041D+02-0.466559D+00 0.591153D+00 0.132668D+03-0.120655D+03 26 27 28 29 30 1-0.372846D+00-0.120655D+03-0.387444D+03 0.161224D+03 0.109037D+01 2 0.624786D+00-0.747243D+02 0.161224D+03 0.112060D+04 0.247437D+01 3-0.747243D+02-0.646516D-02 0.109037D+01 0.247437D+01-0.184079D+02 31 32 33 34 35 1-0.253051D+03 0.819073D+02 0.531854D+00-0.288130D+00-0.622843D-01 2 0.819073D+02-0.115767D+04-0.212984D+01-0.622843D-01-0.913760D+00 3 0.531854D+00-0.212984D+01-0.132679D+03-0.120580D+03 0.758919D+02 36 37 38 39 40 1-0.120580D+03-0.385568D+03 0.107128D+01 0.442834D+02 0.153730D+00 2 0.758919D+02 0.107128D+01 0.118768D+03 0.139818D+01-0.199150D+03 3 0.537004D+00 0.442834D+02 0.139818D+01 0.481208D+03-0.343559D+00 41 42 43 44 45 1-0.199150D+03-0.343559D+00-0.259897D+03 0.563398D+00 0.854091D+02 2 0.165026D+01 0.984655D+02 0.563398D+00-0.826790D+01-0.105375D+01 3 0.984655D+02 0.314282D+00 0.854091D+02-0.105375D+01-0.694151D+03 46 47 48 49 50 1 0.323641D+03-0.157384D+03 0.915193D+02 0.193731D+03 0.986318D+02 2-0.157384D+03-0.609158D+03 0.423071D+03 0.986318D+02 0.592003D+03 3 0.915193D+02 0.423071D+03-0.292980D+03 0.929628D+02-0.319256D+03 51 52 53 54 55 1 0.929628D+02-0.196714D+03 0.114487D+03 0.409997D+02 0.324476D+03 2-0.319256D+03 0.114487D+03-0.904359D+03 0.299119D+03 0.156361D+03 3 0.450160D+03 0.409997D+02 0.299119D+03-0.397871D+03 0.923241D+02 56 57 58 59 60 1 0.156361D+03 0.923241D+02-0.195230D+03 0.101042D+03-0.923299D+02 2-0.609035D+03-0.426277D+03 0.101042D+03-0.591050D+03-0.319564D+03 3-0.426277D+03-0.295450D+03-0.923299D+02-0.319564D+03-0.450980D+03 61 62 63 64 65 1-0.197917D+03-0.111256D+03 0.409002D+02 0.323446D+03 0.156169D+03 2-0.111256D+03-0.904074D+03-0.301179D+03 0.156169D+03-0.608597D+03 3 0.409002D+02-0.301179D+03-0.401099D+03-0.928800D+02 0.423035D+03 66 67 68 69 70 1-0.928800D+02-0.194554D+03 0.100660D+03 0.938789D+02 0.196132D+03 2 0.423035D+03 0.100660D+03-0.588421D+03 0.318298D+03 0.111707D+03 3-0.293336D+03 0.938789D+02 0.318298D+03-0.451253D+03 0.402510D+02 71 72 73 74 75 1 0.111707D+03 0.402510D+02 0.323394D+03-0.157585D+03-0.929711D+02 2 0.902545D+03-0.299398D+03-0.157585D+03-0.610366D+03-0.424999D+03 3-0.299398D+03 0.399780D+03-0.929711D+02-0.424999D+03-0.294841D+03 76 77 78 79 80 1 0.193352D+03 0.985875D+02-0.934740D+02 0.196507D+03-0.113809D+03 2 0.985875D+02 0.589236D+03 0.321039D+03-0.113809D+03 0.905892D+03 3-0.934740D+02 0.321039D+03 0.452536D+03 0.396513D+02 0.302695D+03 81 82 83 84 85 1 0.396513D+02-0.386292D+03-0.190762D+00-0.433646D+02 0.543013D+00 2 0.302695D+03-0.190762D+00 0.116083D+03 0.424383D+00-0.199382D+03 3 0.400238D+03-0.433646D+02 0.424383D+00 0.481115D+03-0.377738D+00 86 87 88 89 90 1-0.199382D+03-0.377738D+00 0.261567D+03-0.873979D+00 0.841880D+02 2 0.573527D+00-0.973859D+02-0.873979D+00 0.894699D+01-0.104797D+01 3-0.973859D+02-0.817080D+00 0.841880D+02-0.104797D+01 0.692780D+03 91 92 93 94 95 1 0.260465D+03-0.275616D+01 0.137993D-01-0.329931D+00-0.103807D+03 2-0.275616D+01 0.150388D+04 0.359256D+00-0.103807D+03-0.373168D+01 3 0.137993D-01 0.359256D+00 0.116479D+04 0.401251D-01 0.140821D+00 96 97 98 99 100 1 0.401251D-01-0.475291D+00-0.161117D+00-0.814844D+02 0.352144D+02 2 0.140821D+00-0.161117D+00-0.353970D+01-0.141477D+01-0.481967D+02 3-0.142802D+01-0.814844D+02-0.141477D+01-0.229615D+01-0.834739D+00 101 102 103 104 105 1-0.481967D+02-0.834739D+00-0.147335D+03-0.246336D+02 0.144260D-01 2 0.359304D+02 0.202863D+01-0.246336D+02-0.993779D+03-0.179338D+01 3 0.202863D+01-0.220352D+03 0.144260D-01-0.179338D+01-0.820687D+03 106 107 108 109 110 1-0.677202D+00-0.333560D+00-0.225478D+02 0.354655D+02 0.485258D+02 2-0.333560D+00-0.711866D+01 0.175427D+03 0.485258D+02 0.363376D+02 3-0.225478D+02 0.175427D+03-0.301971D+01-0.408729D+00 0.127925D+01 111 112 113 114 115 1-0.408729D+00 0.147516D+03-0.280206D+02-0.207005D+00 0.796138D+00 2 0.127925D+01-0.280206D+02 0.991970D+03 0.384385D+00 0.286422D+00 3-0.219034D+03-0.207005D+00 0.384385D+00 0.820981D+03-0.217599D+02 116 117 118 119 120 1 0.286422D+00-0.217599D+02 0.241491D+02 0.321080D+02 0.339844D+00 2 0.777418D+01-0.175765D+03 0.321080D+02 0.108836D+03-0.337256D+01 3-0.175765D+03 0.234250D+01 0.339844D+00-0.337256D+01 0.594753D+03 121 122 123 124 125 1 0.214819D+02-0.355554D+02-0.371286D+00 0.199227D+00-0.196203D+00 2-0.355554D+02 0.431911D+03 0.316675D+01-0.196203D+00 0.277820D+01 3-0.371286D+00 0.316675D+01-0.196751D+03-0.510135D+00-0.922988D+01 126 127 128 129 130 1-0.510135D+00-0.326223D+02-0.660183D+01 0.366686D-01 0.167938D+01 2-0.922988D+01-0.660183D+01 0.134852D+03 0.867708D+00 0.230823D+02 3-0.116922D+01 0.366686D-01 0.867708D+00-0.112752D+03-0.616012D-01 131 132 133 134 135 1 0.230823D+02-0.616012D-01-0.368857D-01 0.303204D+00 0.140050D+02 2-0.289503D+03-0.697849D-02 0.303204D+00 0.130418D+00-0.152255D+03 3-0.697849D-02-0.180803D+02 0.140050D+02-0.152255D+03-0.112353D+01 136 137 138 139 140 1 0.243584D+02-0.325031D+02 0.144342D+00-0.213683D+02-0.343306D+02 2-0.325031D+02 0.109172D+03-0.297541D+01-0.343306D+02-0.436149D+03 3 0.144342D+00-0.297541D+01 0.595246D+03 0.166732D+00-0.361219D+01 141 142 143 144 145 1 0.166732D+00-0.126398D+00-0.121471D+00-0.463878D+00-0.325380D+02 2-0.361219D+01-0.121471D+00-0.206758D+01 0.912201D+01 0.604639D+01 3 0.196051D+03-0.463878D+00 0.912201D+01 0.109782D+01 0.125414D+00 146 147 148 149 150 1 0.604639D+01 0.125414D+00-0.178429D+01 0.221051D+02 0.118556D+00 2 0.137236D+03 0.186374D+01 0.221051D+02 0.289986D+03 0.731752D+00 3 0.186374D+01-0.112474D+03 0.118556D+00 0.731752D+00 0.183308D+02 151 152 153 154 155 1-0.320643D-01-0.200474D+00 0.134165D+02-0.587755D+00 0.135653D+00 2-0.200474D+00-0.101676D+01 0.152728D+03 0.135653D+00 0.409846D+02 3 0.134165D+02 0.152728D+03 0.200823D+01-0.340529D+00 0.395974D+01 156 157 158 159 160 1-0.340529D+00-0.142714D+00 0.393220D+02 0.656512D-01 0.162193D-02 2 0.395974D+01 0.393220D+02 0.123173D+01-0.178082D+00 0.188525D+00 3-0.617201D+03 0.656512D-01-0.178082D+00 0.168520D+00 0.232237D+01 161 162 163 164 165 1 0.188525D+00 0.232237D+01 0.189228D+02-0.172856D+02-0.132339D+00 2-0.909594D-02 0.528969D-01-0.172856D+02 0.206018D+03 0.486409D+00 3 0.528969D-01 0.195884D+00-0.132339D+00 0.486409D+00 0.706389D+02 166 167 168 169 170 1 0.591518D+01 0.126958D+00-0.618533D-01 0.197909D-01-0.150910D-01 2 0.126958D+00-0.505504D+02 0.408180D-01-0.150910D-01-0.170179D+00 3-0.618533D-01 0.408180D-01-0.813525D+01 0.372603D+01-0.174663D+02 171 172 173 174 175 1 0.372603D+01 0.188422D+02 0.166896D+02 0.356642D-01-0.596964D+01 2-0.174663D+02 0.166896D+02 0.206731D+03 0.674766D+00-0.469740D-01 3-0.164640D+00 0.356642D-01 0.674766D+00 0.706996D+02 0.181946D-01 176 177 178 179 180 1-0.469740D-01 0.181946D-01-0.726064D-01-0.675836D-01 0.365229D+01 2 0.512333D+02 0.224051D+00-0.675836D-01-0.112378D+00 0.176765D+02 3 0.224051D+00 0.805107D+01 0.365229D+01 0.176765D+02 0.310026D+00 181 182 183 184 185 1-0.338621D+01-0.153821D-01-0.236484D-01 0.107600D-01-0.205170D+01 2-0.153821D-01 0.438321D+01-0.133190D+00-0.205170D+01 0.720723D-01 3-0.236484D-01-0.133190D+00 0.253192D+02-0.303263D-01-0.637033D-01 186 187 188 189 1-0.303263D-01-0.735320D-02-0.315405D-01 0.214942D+01 2-0.637033D-01-0.315405D-01-0.363407D-01 0.297527D-01 3 0.354094D-01 0.214942D+01 0.297527D-01-0.862619D-03 Property number 1 -- Alpha(-w,w) derivatives, frequency 7 0.154452: 1 2 3 4 5 1-0.884962D+03-0.681011D+01-0.842956D+01 0.348753D+01 0.322264D+03 2-0.681011D+01-0.206614D+04 0.957549D+01 0.322264D+03 0.190103D+02 3-0.842956D+01 0.957549D+01-0.447929D+04 0.111481D+01 0.200605D+01 6 7 8 9 10 1 0.111481D+01 0.149561D+01 0.117735D+01 0.771063D+02 0.126513D+04 2 0.200605D+01 0.117735D+01 0.411003D+01 0.353359D+01 0.899842D+00 3 0.143635D+02 0.771063D+02 0.353359D+01 0.156206D+02-0.306807D+00 11 12 13 14 15 1 0.899842D+00-0.306807D+00-0.204876D+01-0.212935D+03-0.116446D+01 2-0.150072D+04-0.374863D+01-0.212935D+03-0.190997D+02-0.173567D+01 3-0.374863D+01-0.618859D+03-0.116446D+01-0.173567D+01-0.870696D+01 16 17 18 19 20 1-0.445060D+00-0.110622D+01 0.421871D+02-0.689919D+03-0.354241D+03 2-0.110622D+01-0.716538D+01-0.155401D+01-0.354241D+03 0.180695D+04 3 0.421871D+02-0.155401D+01-0.118544D+02-0.227500D+01 0.464144D+01 21 22 23 24 25 1-0.227500D+01 0.234823D+03 0.300060D+03 0.206228D+01 0.263676D+00 2 0.464144D+01 0.300060D+03 0.123799D+04 0.236979D+01-0.610461D+00 3-0.536631D+02 0.206228D+01 0.236979D+01 0.289174D+03-0.785050D+02 26 27 28 29 30 1-0.610461D+00-0.785050D+02-0.683945D+03 0.355979D+03 0.110601D+01 2 0.326908D+01 0.238885D+03 0.355979D+03 0.182137D+04 0.624855D+01 3 0.238885D+03-0.888675D+00 0.110601D+01 0.624855D+01-0.445909D+02 31 32 33 34 35 1-0.231609D+03 0.293754D+03 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0.,0.,0.,0.,0.,0.,0.,0.,0.\\\@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time:244 days 16 hours 1 minutes 60.0 seconds. File lengths (MBytes): RWF= 4130 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 03 at Tue Nov 11 06:00:17 2008.