Entering Gaussian System, Link 0=/usr/apps/chemistry/gaussian/G03/e01/g03/g03 Input=input.com Output=input.log Initial command: /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe /scratch/batch/356764/Gau-7771.inp -scrdir=/scratch/batch/356764/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 7808. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevE.01 11-Sep-2007 2-Jun-2008 ****************************************** %chk=Ag1CONBOp1.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------------ #P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm ------------------------------------------------------ 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1,73=1/1,7; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99/9=1/99; Leave Link 1 at Mon Jun 2 10:21:07 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ---------- Ag1CONBOp1 ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 Ag 0 x1 y1 z1 C 0 x2 y2 z2 O 0 x3 y3 z3 Variables: x1 -2.19936 y1 1.15699 z1 -0.92015 x2 -1.52843 y2 -0.01828 z2 0.4965 x3 -0.81381 y3 -0.94985 z3 0.64215 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 107 12 16 AtmWgt= 106.9050900 12.0000000 15.9949146 NucSpn= 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= -0.1135700 0.0000000 0.0000000 Leave Link 101 at Mon Jun 2 10:21:09 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9592 estimate D2E/DX2 ! ! R2 R(2,3) 1.1831 estimate D2E/DX2 ! ! A1 A(1,2,3) 140.1941 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:09 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.199361 1.156995 -0.920151 2 6 0 -1.528432 -0.018276 0.496504 3 8 0 -0.813814 -0.949849 0.642148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 1.959163 0.000000 3 O 2.966363 1.183097 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1+) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 222.9636091 3.4202061 3.3685336 Leave Link 202 at Mon Jun 2 10:21:11 2008, MaxMem= 1468006400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/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. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 79.3769981642 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:21:11 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1142. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:21:12 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:21:12 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1609.24106977009 Leave Link 401 at Mon Jun 2 10:21:13 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/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. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. 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= -258.618034670660 DIIS: error= 2.09D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.618034670660 IErMin= 1 ErrMin= 2.09D-01 ErrMax= 2.09D-01 EMaxC= 1.00D-01 BMatC= 3.48D-01 BMatP= 3.48D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 GapD= 0.201 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.48D-02 MaxDP=3.37D-01 OVMax= 2.22D-01 Cycle 2 Pass 1 IDiag 1: E= -258.645609227592 Delta-E= -0.027574556932 Rises=F Damp=T DIIS: error= 1.82D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.645609227592 IErMin= 2 ErrMin= 1.82D-01 ErrMax= 1.82D-01 EMaxC= 1.00D-01 BMatC= 2.39D-01 BMatP= 3.48D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.286D+01 0.386D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.95D-02 MaxDP=2.92D-01 DE=-2.76D-02 OVMax= 9.37D-02 Cycle 3 Pass 1 IDiag 1: E= -258.689964455788 Delta-E= -0.044355228196 Rises=F Damp=F DIIS: error= 5.12D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.689964455788 IErMin= 3 ErrMin= 5.12D-02 ErrMax= 5.12D-02 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 2.39D-01 IDIUse=3 WtCom= 4.88D-01 WtEn= 5.12D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.518D+01-0.577D+01 0.159D+01 Coeff-En: 0.299D+00 0.814D-02 0.693D+00 Coeff: 0.268D+01-0.281D+01 0.113D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=7.79D-03 MaxDP=1.03D-01 DE=-4.44D-02 OVMax= 1.33D-01 Cycle 4 Pass 1 IDiag 1: E= -258.748086570677 Delta-E= -0.058122114889 Rises=F Damp=F DIIS: error= 2.67D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.748086570677 IErMin= 4 ErrMin= 2.67D-02 ErrMax= 2.67D-02 EMaxC= 1.00D-01 BMatC= 2.90D-02 BMatP= 1.01D-01 IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01 Coeff-Com: -0.282D+00 0.320D+00 0.284D+00 0.678D+00 Coeff-En: 0.000D+00 0.000D+00 0.288D+00 0.712D+00 Coeff: -0.207D+00 0.235D+00 0.285D+00 0.687D+00 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=3.21D-03 MaxDP=4.06D-02 DE=-5.81D-02 OVMax= 5.37D-02 Cycle 5 Pass 1 IDiag 1: E= -258.772333887320 Delta-E= -0.024247316643 Rises=F Damp=F DIIS: error= 3.59D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.772333887320 IErMin= 5 ErrMin= 3.59D-03 ErrMax= 3.59D-03 EMaxC= 1.00D-01 BMatC= 4.76D-04 BMatP= 2.90D-02 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.59D-02 Coeff-Com: -0.926D-02 0.866D-02 0.878D-01 0.252D+00 0.661D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.892D-02 0.835D-02 0.846D-01 0.242D+00 0.673D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=4.75D-04 MaxDP=6.03D-03 DE=-2.42D-02 OVMax= 7.44D-03 Cycle 6 Pass 1 IDiag 1: E= -258.772762794557 Delta-E= -0.000428907237 Rises=F Damp=F DIIS: error= 5.06D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.772762794557 IErMin= 6 ErrMin= 5.06D-04 ErrMax= 5.06D-04 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 4.76D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.06D-03 Coeff-Com: -0.509D-01 0.578D-01-0.112D-02 0.404D-01 0.216D+00 0.738D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.507D-01 0.575D-01-0.111D-02 0.402D-01 0.215D+00 0.739D+00 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=7.15D-05 MaxDP=8.62D-04 DE=-4.29D-04 OVMax= 9.09D-04 Cycle 7 Pass 1 IDiag 1: E= -258.772773769792 Delta-E= -0.000010975235 Rises=F Damp=F DIIS: error= 5.28D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.772773769792 IErMin= 7 ErrMin= 5.28D-05 ErrMax= 5.28D-05 EMaxC= 1.00D-01 BMatC= 7.93D-08 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-01-0.123D-01 0.772D-03-0.462D-02 0.767D-02 0.381D-01 Coeff-Com: 0.960D+00 Coeff: 0.108D-01-0.123D-01 0.772D-03-0.462D-02 0.767D-02 0.381D-01 Coeff: 0.960D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=7.86D-06 MaxDP=6.69D-05 DE=-1.10D-05 OVMax= 1.18D-04 Cycle 8 Pass 1 IDiag 1: E= -258.772773837819 Delta-E= -0.000000068027 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.772773837819 IErMin= 8 ErrMin= 2.54D-05 ErrMax= 2.54D-05 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 7.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-02-0.337D-02 0.533D-04-0.749D-03 0.201D-02 0.187D-01 Coeff-Com: 0.505D-01 0.930D+00 Coeff: 0.296D-02-0.337D-02 0.533D-04-0.749D-03 0.201D-02 0.187D-01 Coeff: 0.505D-01 0.930D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=2.95D-05 DE=-6.80D-08 OVMax= 3.64D-05 Cycle 9 Pass 1 IDiag 1: E= -258.772773856874 Delta-E= -0.000000019055 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.772773856874 IErMin= 9 ErrMin= 4.86D-06 ErrMax= 4.86D-06 EMaxC= 1.00D-01 BMatC= 8.20D-10 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.749D-04-0.848D-04-0.726D-04 0.890D-05 0.337D-03 0.519D-02 Coeff-Com: -0.147D-01 0.663D-01 0.943D+00 Coeff: 0.749D-04-0.848D-04-0.726D-04 0.890D-05 0.337D-03 0.519D-02 Coeff: -0.147D-01 0.663D-01 0.943D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=5.02D-07 MaxDP=6.84D-06 DE=-1.91D-08 OVMax= 8.91D-06 Cycle 10 Pass 1 IDiag 1: E= -258.772773857585 Delta-E= -0.000000000711 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.772773857585 IErMin=10 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 7.69D-13 BMatP= 8.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-05 0.886D-05 0.932D-06-0.362D-05-0.856D-04-0.264D-03 Coeff-Com: -0.119D-02-0.139D-01 0.282D-01 0.987D+00 Coeff: -0.781D-05 0.886D-05 0.932D-06-0.362D-05-0.856D-04-0.264D-03 Coeff: -0.119D-02-0.139D-01 0.282D-01 0.987D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=2.01D-07 DE=-7.11D-10 OVMax= 5.84D-07 Cycle 11 Pass 1 IDiag 1: E= -258.772773857586 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.772773857586 IErMin=11 ErrMin= 2.36D-08 ErrMax= 2.36D-08 EMaxC= 1.00D-01 BMatC= 2.18D-14 BMatP= 7.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.911D-06 0.104D-05 0.422D-06-0.329D-06-0.452D-05-0.343D-04 Coeff-Com: 0.109D-03 0.673D-03-0.673D-02-0.268D-01 0.103D+01 Coeff: -0.911D-06 0.104D-05 0.422D-06-0.329D-06-0.452D-05-0.343D-04 Coeff: 0.109D-03 0.673D-03-0.673D-02-0.268D-01 0.103D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=2.74D-09 MaxDP=3.88D-08 DE=-1.08D-12 OVMax= 3.92D-08 SCF Done: E(RB+HF-LYP) = -258.772773858 A.U. after 11 cycles Convg = 0.2736D-08 -V/T = 2.5534 S**2 = 0.0000 KE= 1.665857177773D+02 PE=-7.286201615152D+02 EE= 2.238846717161D+02 Leave Link 502 at Mon Jun 2 10:21:14 2008, MaxMem= 1468006400 cpu: 4.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.50810 -10.59322 -3.91294 -2.56110 -2.54908 Alpha occ. eigenvalues -- -2.54821 -1.40669 -0.82369 -0.73681 -0.70643 Alpha occ. eigenvalues -- -0.69702 -0.63680 -0.63471 -0.63076 -0.63074 Alpha occ. eigenvalues -- -0.58144 Alpha virt. eigenvalues -- -0.34697 -0.30817 -0.28239 -0.19136 -0.17609 Alpha virt. eigenvalues -- -0.12299 -0.05726 -0.05166 -0.05000 -0.01563 Alpha virt. eigenvalues -- 0.09142 0.11646 0.25121 0.31149 0.31161 Alpha virt. eigenvalues -- 0.36763 0.38067 0.42511 0.48421 0.52135 Alpha virt. eigenvalues -- 0.54617 0.59852 1.45912 2.86185 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.50810 -10.59322 -3.91294 -2.56110 -2.54908 1 1 Ag 1S 0.00020 0.00158 0.99460 0.00464 0.00000 2 2S 0.00022 0.00217 -0.00966 0.00188 0.00000 3 3S -0.00016 0.00068 0.00351 0.00024 0.00000 4 4PX -0.00002 0.00011 0.00000 0.39494 0.77311 5 4PY 0.00003 -0.00020 0.00131 -0.64816 0.61600 6 4PZ -0.00001 0.00024 -0.00553 0.64846 0.14485 7 5PX -0.00013 0.00096 -0.00215 0.00255 0.00396 8 5PY 0.00013 -0.00164 0.00371 -0.00417 0.00315 9 5PZ 0.00015 0.00187 -0.00430 0.00412 0.00074 10 6PX -0.00009 -0.00012 0.00056 -0.00049 -0.00073 11 6PY 0.00014 0.00021 -0.00098 0.00080 -0.00058 12 6PZ -0.00009 -0.00026 0.00121 -0.00082 -0.00014 13 7D 0 -0.00001 -0.00003 0.00054 -0.00178 -0.00080 14 7D+1 0.00001 -0.00001 0.00157 -0.00042 -0.00247 15 7D-1 -0.00001 0.00003 -0.00254 0.00117 -0.00184 16 7D+2 0.00000 0.00000 -0.00074 0.00007 -0.00060 17 7D-2 0.00000 0.00000 -0.00129 -0.00046 0.00061 18 8D 0 0.00008 0.00027 -0.00074 -0.00005 0.00011 19 8D+1 -0.00011 0.00025 -0.00129 0.00040 0.00038 20 8D-1 0.00014 -0.00047 0.00220 -0.00059 0.00021 21 8D+2 0.00005 -0.00012 0.00062 -0.00021 0.00046 22 8D-2 0.00011 -0.00018 0.00105 -0.00043 -0.00017 23 2 C 1S 0.00009 0.99769 -0.00067 -0.00333 0.00000 24 2S -0.00008 0.01414 0.00023 0.00816 0.00000 25 3S 0.00248 -0.00682 0.00821 -0.00319 0.00000 26 4PX -0.00007 0.00187 -0.00067 -0.00304 0.00132 27 4PY 0.00010 -0.00239 0.00126 0.00538 0.00105 28 4PZ -0.00005 0.00019 -0.00179 -0.00665 0.00025 29 5PX 0.00097 0.00034 -0.00114 0.00084 -0.00009 30 5PY -0.00125 -0.00083 0.00223 -0.00148 -0.00007 31 5PZ 0.00015 0.00171 -0.00343 0.00180 -0.00002 32 3 O 1S 0.99885 -0.00021 0.00001 -0.00005 0.00000 33 2S 0.00656 0.00037 0.00027 0.00029 0.00000 34 3S -0.00489 -0.00194 -0.00070 0.00075 0.00000 35 4PX -0.00114 0.00023 -0.00001 -0.00011 -0.00006 36 4PY 0.00149 -0.00031 0.00000 0.00010 -0.00005 37 4PZ -0.00023 0.00010 0.00005 0.00015 -0.00001 38 5PX 0.00103 0.00107 0.00014 -0.00070 -0.00025 39 5PY -0.00133 -0.00130 -0.00037 0.00085 -0.00020 40 5PZ 0.00018 -0.00020 0.00083 0.00009 -0.00005 6 7 8 9 10 O O O O O EIGENVALUES -- -2.54821 -1.40669 -0.82369 -0.73681 -0.70643 1 1 Ag 1S 0.00325 -0.00495 -0.02384 0.01175 0.00000 2 2S -0.00067 0.00958 0.11057 -0.08579 0.00000 3 3S 0.00034 -0.00731 -0.04494 0.00188 0.00000 4 4PX -0.49421 -0.00368 -0.02664 0.02052 -0.01222 5 4PY 0.44494 0.00540 0.04647 -0.03475 -0.00973 6 4PZ 0.74559 -0.00331 -0.05541 0.03824 -0.00229 7 5PX -0.00254 0.00791 0.01875 -0.00781 0.01128 8 5PY 0.00235 -0.01141 -0.02910 0.01565 0.00898 9 5PZ 0.00358 0.00630 0.02361 -0.02486 0.00211 10 6PX 0.00051 -0.00096 -0.01003 -0.00264 -0.00069 11 6PY -0.00049 0.00235 0.01586 0.00327 -0.00055 12 6PZ -0.00062 -0.00488 -0.01390 0.00022 -0.00013 13 7D 0 -0.00299 -0.00162 0.06819 -0.07715 0.04856 14 7D+1 0.00153 0.00329 0.11654 -0.16050 0.16499 15 7D-1 -0.00081 -0.00452 -0.20120 0.27340 0.09382 16 7D+2 -0.00035 -0.00180 -0.05752 0.08187 0.18944 17 7D-2 -0.00049 -0.00417 -0.10007 0.15124 -0.07227 18 8D 0 0.00039 0.00714 0.01337 -0.01536 0.01158 19 8D+1 -0.00008 0.00787 0.03210 -0.03336 0.03980 20 8D-1 0.00002 -0.01466 -0.05351 0.05718 0.02179 21 8D+2 0.00008 -0.00402 -0.01595 0.01764 0.05012 22 8D-2 0.00032 -0.00681 -0.02900 0.03399 -0.01837 23 2 C 1S -0.00031 -0.11694 -0.16928 -0.00136 0.00000 24 2S 0.00089 0.24800 0.41141 0.04205 0.00000 25 3S -0.00095 0.06098 0.28054 -0.05791 0.00000 26 4PX -0.00136 0.14606 -0.03176 0.15897 0.32426 27 4PY 0.00161 -0.18982 0.07046 -0.27298 0.25823 28 4PZ 0.00040 0.02729 -0.13018 0.31230 0.06066 29 5PX -0.00011 -0.02445 -0.02622 -0.02550 0.05110 30 5PY 0.00013 0.03190 0.03736 0.02560 0.04069 31 5PZ 0.00007 -0.00513 -0.01891 0.02732 0.00956 32 3 O 1S 0.00002 -0.21047 0.11405 0.06774 0.00000 33 2S -0.00014 0.47081 -0.26264 -0.14808 0.00000 34 3S 0.00115 0.30022 -0.32115 -0.24706 0.00000 35 4PX -0.00012 -0.14029 -0.17444 -0.31779 0.44420 36 4PY 0.00017 0.18375 0.24351 0.34620 0.35374 37 4PZ -0.00008 -0.03229 -0.10415 0.22504 0.08309 38 5PX -0.00017 0.00950 -0.04073 -0.06729 0.15349 39 5PY 0.00026 -0.01233 0.05535 0.06613 0.12223 40 5PZ -0.00020 0.00169 -0.01790 0.07821 0.02871 11 12 13 14 15 O O O O O EIGENVALUES -- -0.69702 -0.63680 -0.63471 -0.63076 -0.63074 1 1 Ag 1S 0.00448 0.00000 -0.00555 0.00000 0.00018 2 2S 0.03998 0.00000 -0.00327 -0.00001 0.00170 3 3S 0.00720 0.00000 -0.00225 0.00000 -0.00005 4 4PX 0.00426 0.00279 -0.00367 -0.00178 0.00121 5 4PY -0.00071 0.00223 0.00422 -0.00140 -0.00107 6 4PZ -0.01975 0.00052 0.00166 -0.00032 -0.00204 7 5PX -0.00551 0.00480 0.00004 0.00308 -0.00248 8 5PY -0.00122 0.00382 0.00117 0.00242 0.00233 9 5PZ 0.03466 0.00090 -0.00522 0.00055 0.00350 10 6PX 0.00417 -0.00416 0.00163 -0.00041 0.00031 11 6PY -0.00482 -0.00331 -0.00158 -0.00032 -0.00033 12 6PZ -0.00177 -0.00078 -0.00197 -0.00007 -0.00028 13 7D 0 0.32391 0.13132 0.57262 -0.16239 -0.42849 14 7D+1 0.04366 0.45264 -0.12858 -0.45012 0.43411 15 7D-1 -0.16570 0.24483 0.05695 -0.46119 -0.23413 16 7D+2 -0.00018 0.58507 0.14280 0.57716 0.07055 17 7D-2 0.10174 -0.21168 0.54085 -0.03902 0.58622 18 8D 0 0.08981 0.03616 0.15193 -0.04207 -0.11059 19 8D+1 0.01614 0.12435 -0.03677 -0.11657 0.11257 20 8D-1 -0.05116 0.06780 0.01858 -0.11951 -0.06086 21 8D+2 -0.00112 0.15795 0.03863 0.14984 0.01834 22 8D-2 0.02784 -0.05757 0.14388 -0.01019 0.15229 23 2 C 1S -0.04444 0.00000 0.00360 0.00000 0.00009 24 2S 0.09263 0.00000 -0.00410 0.00001 -0.00137 25 3S 0.09409 0.00000 -0.01604 -0.00003 0.00527 26 4PX -0.21810 -0.05840 0.03737 -0.00193 -0.00095 27 4PY 0.21046 -0.04652 -0.02782 -0.00153 0.00095 28 4PZ 0.26991 -0.01096 -0.08111 -0.00035 0.00104 29 5PX -0.01353 -0.00718 -0.00570 -0.00302 0.00345 30 5PY 0.00563 -0.00572 0.01030 -0.00236 -0.00373 31 5PZ 0.04838 -0.00135 -0.01334 -0.00054 -0.00275 32 3 O 1S -0.02211 0.00000 0.00252 0.00000 -0.00054 33 2S 0.04292 0.00000 -0.00394 -0.00001 0.00211 34 3S 0.11210 0.00000 -0.00681 0.00002 -0.00327 35 4PX 0.03535 -0.22036 0.01481 0.01442 0.00043 36 4PY -0.16144 -0.17547 0.05149 0.01153 -0.00735 37 4PZ 0.49831 -0.04134 -0.29753 0.00255 0.03043 38 5PX -0.01451 -0.08879 0.01283 0.00884 -0.00080 39 5PY -0.02334 -0.07071 0.01173 0.00706 -0.00246 40 5PZ 0.17692 -0.01666 -0.11817 0.00157 0.01552 16 17 18 19 20 O V V V V EIGENVALUES -- -0.58144 -0.34697 -0.30817 -0.28239 -0.19136 1 1 Ag 1S -0.00748 0.05035 0.00000 0.03841 0.00260 2 2S 0.22757 0.56219 0.00000 0.27289 0.05139 3 3S 0.00708 0.16151 0.00000 0.31010 -0.19359 4 4PX -0.02427 -0.00947 -0.06984 0.07627 0.07333 5 4PY 0.04506 0.00035 -0.05562 -0.10899 -0.06025 6 4PZ -0.06207 0.04913 -0.01306 0.05628 -0.13545 7 5PX 0.01766 -0.02283 0.21540 -0.23467 -0.42697 8 5PY -0.03504 0.08612 0.17153 0.33780 0.39946 9 5PZ 0.05477 -0.24458 0.04029 -0.18360 0.58171 10 6PX 0.00199 0.00234 -0.00935 0.01838 -0.15050 11 6PY -0.00306 -0.00900 -0.00745 -0.03116 0.16090 12 6PZ 0.00236 0.02581 -0.00175 0.03444 0.11946 13 7D 0 -0.30084 0.10222 -0.03520 -0.04480 0.02378 14 7D+1 -0.27823 -0.00207 -0.11775 0.08652 -0.02677 15 7D-1 0.52320 -0.03135 -0.07033 -0.11691 0.03105 16 7D+2 0.12853 0.00466 -0.11760 -0.04581 0.01266 17 7D-2 0.17881 0.03547 0.04787 -0.10443 0.02837 18 8D 0 -0.08076 0.01092 -0.00290 0.00088 -0.00115 19 8D+1 -0.07544 -0.00404 -0.00989 0.01829 -0.00517 20 8D-1 0.14179 0.00294 -0.00558 -0.02897 0.01031 21 8D+2 0.03508 0.00293 -0.01160 -0.01011 0.00473 22 8D-2 0.04955 0.00962 0.00438 -0.02174 0.01322 23 2 C 1S -0.07991 0.05336 0.00000 0.02301 0.01136 24 2S 0.16476 -0.14954 0.00000 -0.07406 -0.01204 25 3S 0.32698 -0.20267 0.00000 -0.06528 -0.11344 26 4PX -0.17397 0.15805 0.50144 -0.07196 0.04582 27 4PY 0.22173 -0.11990 0.39932 -0.03855 0.00642 28 4PZ -0.01392 -0.33449 0.09380 0.54883 -0.27217 29 5PX -0.01926 0.01025 0.25515 -0.10424 -0.01857 30 5PY 0.02941 0.04575 0.20319 0.07994 0.07236 31 5PZ -0.02226 -0.24953 0.04773 0.21694 -0.20870 32 3 O 1S 0.00522 -0.00862 0.00000 -0.00727 -0.02226 33 2S -0.02166 0.01861 0.00000 0.01033 0.06078 34 3S -0.00711 0.06629 0.00000 0.08653 0.15955 35 4PX 0.13025 -0.10452 -0.36517 0.03971 -0.05053 36 4PY -0.15937 0.05771 -0.29080 0.03407 0.04606 37 4PZ -0.01780 0.31308 -0.06831 -0.35734 0.07399 38 5PX 0.03542 -0.05754 -0.24815 0.03044 -0.03269 39 5PY -0.04321 0.02008 -0.19762 0.01953 0.01988 40 5PZ -0.00537 0.22209 -0.04642 -0.24585 0.09007 21 22 23 24 25 V V V V V EIGENVALUES -- -0.17609 -0.12299 -0.05726 -0.05166 -0.05000 1 1 Ag 1S 0.00000 -0.00888 -0.06338 -0.00003 -0.05370 2 2S 0.00000 0.00636 -0.34023 -0.00013 -0.23724 3 3S 0.00000 0.76552 0.87896 0.00041 0.89865 4 4PX -0.11475 -0.00121 -0.03271 0.09363 0.03825 5 4PY -0.09139 0.00705 0.02680 0.07455 -0.02997 6 4PZ -0.02147 -0.02355 0.06062 0.01750 -0.07715 7 5PX 0.63593 0.16354 0.58592 -0.88885 -0.06951 8 5PY 0.50645 -0.31721 -0.76580 -0.70810 -0.22816 9 5PZ 0.11899 0.47616 0.12934 -0.16588 1.34513 10 6PX 0.23878 0.20241 -0.72823 0.98768 0.22930 11 6PY 0.19016 -0.39274 0.89631 0.78675 -0.01535 12 6PZ 0.04467 0.58986 0.07571 0.18445 -1.16294 13 7D 0 0.01907 0.07937 0.02715 -0.00536 0.02940 14 7D+1 0.06296 0.06796 -0.02032 -0.01723 0.00779 15 7D-1 0.03914 -0.13080 0.02293 -0.01166 -0.02297 16 7D+2 0.05485 -0.03226 0.01247 -0.01006 -0.00418 17 7D-2 -0.02389 -0.04589 0.03432 0.00550 -0.00325 18 8D 0 -0.00075 0.00428 0.01391 -0.00177 0.03385 19 8D+1 -0.00155 0.02221 0.04745 -0.00686 0.04525 20 8D-1 -0.00268 -0.03465 -0.07782 -0.00242 -0.07864 21 8D+2 0.00758 -0.01047 -0.02450 -0.01585 -0.01999 22 8D-2 -0.00130 -0.01886 -0.04760 0.00468 -0.02845 23 2 C 1S 0.00000 0.06178 -0.00711 0.00000 0.01694 24 2S 0.00000 -0.16484 0.05376 0.00002 0.03173 25 3S -0.00002 -0.73697 -0.17905 -0.00021 -0.64155 26 4PX -0.29916 0.09546 0.02913 0.01766 0.00535 27 4PY -0.23824 -0.12720 -0.01135 0.01406 0.00382 28 4PZ -0.05597 0.03119 -0.10744 0.00327 -0.04488 29 5PX -0.20233 0.14539 0.31871 0.17021 0.26670 30 5PY -0.16113 -0.22460 -0.50930 0.13524 -0.40430 31 5PZ -0.03785 0.17889 0.46414 0.03198 0.29497 32 3 O 1S 0.00000 0.02461 0.02169 0.00001 0.00906 33 2S 0.00000 -0.06395 -0.03428 -0.00001 -0.00604 34 3S 0.00001 -0.18339 -0.33131 -0.00011 -0.15438 35 4PX 0.11460 -0.03694 0.05202 -0.06413 -0.03197 36 4PY 0.09127 0.04496 -0.07162 -0.05108 0.02620 37 4PZ 0.02144 0.00604 0.02690 -0.01197 0.05951 38 5PX 0.10819 -0.04736 0.03884 -0.04823 -0.02744 39 5PY 0.08616 0.06697 -0.03273 -0.03840 0.04425 40 5PZ 0.02024 -0.03192 -0.06821 -0.00904 -0.04157 26 27 28 29 30 V V V V V EIGENVALUES -- -0.01563 0.09142 0.11646 0.25121 0.31149 1 1 Ag 1S -0.06198 -0.06087 0.00000 0.16188 0.00045 2 2S -0.34089 -0.22491 -0.00001 0.37366 0.00093 3 3S 0.12135 0.42185 0.00002 -0.86418 -0.00235 4 4PX 0.05679 0.02222 -0.01787 -0.01410 0.00235 5 4PY -0.08605 -0.03301 -0.01423 0.02799 0.00179 6 4PZ 0.06276 0.02172 -0.00334 -0.04378 0.00034 7 5PX -0.62256 0.18773 -0.24221 -0.01571 0.01566 8 5PY 0.87451 -0.16137 -0.19289 0.06201 0.01244 9 5PZ -0.39490 -0.31654 -0.04532 -0.18002 0.00175 10 6PX 0.27106 0.16748 -0.21889 -0.08166 -0.00186 11 6PY -0.38721 -0.20975 -0.17433 0.18954 -0.00125 12 6PZ 0.19942 -0.00231 -0.04095 -0.37042 -0.00119 13 7D 0 0.04531 -0.18807 -0.02110 0.17624 0.10623 14 7D+1 -0.11602 -0.04007 -0.07024 0.05006 0.29585 15 7D-1 0.15989 0.12748 -0.04253 -0.15548 0.31611 16 7D+2 0.05895 0.01681 -0.06707 -0.03970 -0.48192 17 7D-2 0.12765 -0.00828 0.02790 -0.07321 0.05789 18 8D 0 -0.00334 0.07616 -0.00222 -0.32085 -0.17031 19 8D+1 0.02998 0.06463 -0.00833 -0.10375 -0.47179 20 8D-1 -0.04069 -0.13054 -0.00336 0.29588 -0.50800 21 8D+2 -0.01132 -0.03681 -0.01679 0.07206 0.78980 22 8D-2 -0.01628 -0.06724 0.00518 0.12060 -0.09743 23 2 C 1S -0.07035 0.01852 0.00000 0.00144 -0.00005 24 2S 0.14747 0.06704 0.00001 -0.42311 -0.00132 25 3S 1.18506 -0.89067 -0.00005 2.09414 0.00433 26 4PX 0.07131 0.04876 -0.64854 0.59203 0.00386 27 4PY -0.02311 0.10997 -0.51646 -0.70091 -0.00043 28 4PZ -0.28283 -0.72865 -0.12134 -0.18104 0.00053 29 5PX 0.54653 -0.69414 1.10973 -0.21932 -0.06869 30 5PY -0.69223 0.62505 0.88377 0.17827 -0.05075 31 5PZ 0.02526 1.04938 0.20763 0.41367 -0.00966 32 3 O 1S 0.07346 -0.04782 0.00000 0.06666 0.00020 33 2S -0.14643 0.08610 0.00000 -0.19494 -0.00125 34 3S -0.92129 0.73077 0.00003 -0.75174 0.00012 35 4PX 0.06752 -0.04484 -0.06116 0.19672 -0.08573 36 4PY -0.09827 0.06088 -0.04870 -0.21247 -0.06989 37 4PZ 0.05741 -0.01947 -0.01144 -0.14706 -0.01369 38 5PX 0.13999 -0.13822 -0.09860 0.41873 0.12645 39 5PY -0.19014 0.20990 -0.07850 -0.57715 0.09908 40 5PZ 0.06114 -0.15465 -0.01845 0.21849 0.01995 31 32 33 34 35 V V V V V EIGENVALUES -- 0.31161 0.36763 0.38067 0.42511 0.48421 1 1 Ag 1S -0.01837 -0.00345 0.00000 -0.13978 0.08246 2 2S -0.03733 0.00392 0.00001 -0.20013 0.17356 3 3S 0.09650 -0.10911 -0.00002 0.30686 -0.46603 4 4PX -0.00224 -0.01387 -0.00569 0.01225 -0.01106 5 4PY 0.00211 0.02123 -0.00453 -0.01758 0.02227 6 4PZ 0.00346 -0.01621 -0.00107 0.00936 -0.03568 7 5PX -0.00658 -0.09235 0.13662 0.14690 -0.05623 8 5PY -0.00281 0.09094 0.10880 -0.18350 0.09042 9 5PZ 0.05049 0.10637 0.02557 -0.00418 -0.08434 10 6PX -0.00069 -0.11987 0.06785 0.01622 -0.07618 11 6PY -0.00744 0.15657 0.05407 -0.03971 0.12580 12 6PZ 0.03504 -0.02584 0.01269 0.08235 -0.12833 13 7D 0 0.17181 -0.42845 -0.10626 -0.02505 -0.10363 14 7D+1 -0.29098 0.12408 -0.36031 -0.09205 -0.11281 15 7D-1 0.18386 -0.02577 -0.20569 0.12582 0.19104 16 7D+2 -0.08339 -0.05861 -0.40978 0.02206 0.03722 17 7D-2 -0.52460 -0.19207 0.15706 -0.00591 0.01838 18 8D 0 -0.26099 0.77825 0.19217 0.04750 0.16628 19 8D+1 0.46826 -0.24955 0.65133 0.24860 0.18205 20 8D-1 -0.29788 0.08646 0.37233 -0.35585 -0.30457 21 8D+2 0.13830 0.12173 0.73803 -0.08413 -0.05655 22 8D-2 0.86151 0.38521 -0.28333 -0.08285 -0.01626 23 2 C 1S 0.00237 0.01356 0.00000 -0.05449 0.08662 24 2S 0.05562 0.20453 0.00005 0.79979 -1.48737 25 3S -0.17173 0.92206 0.00012 -0.63530 1.52018 26 4PX -0.06869 0.11106 -0.04771 0.49587 -0.09914 27 4PY 0.08757 -0.13013 -0.03809 -0.68617 0.11156 28 4PZ -0.00521 -0.03963 -0.00892 0.27033 0.05503 29 5PX 0.09741 0.40379 -0.29554 -0.47338 0.06030 30 5PY -0.09704 -0.43088 -0.23539 0.56394 -0.12555 31 5PZ -0.12175 -0.32371 -0.05532 0.12987 0.21219 32 3 O 1S -0.00778 0.05124 0.00001 0.03530 -0.01492 33 2S 0.05223 -0.07851 -0.00002 -0.12203 0.03075 34 3S -0.01393 -0.73140 -0.00010 -0.00074 -0.15853 35 4PX -0.02370 -0.26830 0.28576 0.13598 -0.24917 36 4PY 0.05084 0.35777 0.22763 -0.29902 0.22200 37 4PZ -0.10736 -0.08895 0.05348 0.54590 0.38685 38 5PX -0.04332 0.63597 -0.25971 0.42233 0.08201 39 5PY 0.02414 -0.86786 -0.20706 -0.36303 0.05900 40 5PZ 0.15459 0.29480 -0.04861 -0.71205 -0.68956 36 37 38 39 40 V V V V V EIGENVALUES -- 0.52135 0.54617 0.59852 1.45912 2.86185 1 1 Ag 1S 0.00294 0.00000 -0.04682 0.29033 2.34125 2 2S -0.03331 0.00000 -0.26666 0.52723 3.54113 3 3S -0.00340 0.00000 -0.31539 0.00261 -0.67180 4 4PX 0.01648 0.00414 0.01690 0.02939 0.09627 5 4PY -0.02275 0.00329 -0.02629 -0.04377 -0.16567 6 4PZ 0.00873 0.00077 0.02157 0.02921 0.19063 7 5PX -0.27525 0.34405 -0.27582 0.38599 0.95012 8 5PY 0.31115 0.27403 0.51654 -0.54673 -1.70843 9 5PZ 0.14654 0.06439 -0.72440 0.26409 2.19388 10 6PX 0.07875 -0.02790 0.02057 -0.02311 -0.31516 11 6PY -0.11059 -0.02223 -0.04574 0.04500 0.55811 12 6PZ 0.04982 -0.00522 0.08477 -0.06802 -0.69118 13 7D 0 -0.33584 -0.06160 0.16770 0.04164 -0.06733 14 7D+1 0.11452 -0.19656 0.19721 -0.04361 -0.06043 15 7D-1 -0.05848 -0.13467 -0.37094 0.04602 0.11196 16 7D+2 -0.06732 -0.10607 -0.10890 0.01699 0.02540 17 7D-2 -0.21669 0.06081 -0.20406 0.03269 0.02873 18 8D 0 0.72248 0.14327 -0.44105 -0.15118 0.34552 19 8D+1 -0.22552 0.46209 -0.50375 0.21552 0.38820 20 8D-1 0.09819 0.30711 0.94317 -0.26504 -0.70131 21 8D+2 0.13857 0.29886 0.26868 -0.10212 -0.17818 22 8D-2 0.46150 -0.15343 0.48219 -0.22131 -0.25907 23 2 C 1S -0.05106 0.00000 -0.02392 -0.01784 0.03054 24 2S -0.26553 -0.00003 0.16208 0.05591 1.04259 25 3S 0.00540 0.00000 1.03670 -2.90314 -3.53881 26 4PX 0.10847 0.00704 -0.23691 -0.27583 -0.02581 27 4PY -0.12768 0.00559 0.38905 0.35116 0.03302 28 4PZ -0.03628 0.00131 -0.38980 -0.02038 -0.00258 29 5PX 0.36138 -0.89611 -0.05833 -0.66180 1.20492 30 5PY -0.36035 -0.71370 -0.02947 0.72899 -2.06908 31 5PZ -0.39706 -0.16769 0.43709 0.43442 2.36712 32 3 O 1S 0.01186 0.00000 -0.00434 0.08208 -0.00545 33 2S -0.14390 -0.00002 0.02344 -2.00941 0.49105 34 3S -0.04958 -0.00001 -0.05803 3.92903 -1.15044 35 4PX 0.42667 -0.59729 -0.16646 -0.04180 0.01020 36 4PY -0.55477 -0.47573 0.09680 0.04952 -0.05173 37 4PZ 0.08143 -0.11174 0.47769 0.01263 0.16567 38 5PX -0.69518 1.15262 0.17243 -0.58868 0.02491 39 5PY 0.87367 0.91802 -0.01644 0.80668 0.15703 40 5PZ -0.00410 0.21564 -0.85165 -0.28721 -0.80165 DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 1.98021 2 2S -0.02959 0.14636 3 3S 0.00923 -0.00665 0.00439 4 4PX 0.00267 -0.01802 0.00211 1.99971 5 4PY -0.00433 0.03371 -0.00378 -0.00520 2.00617 6 4PZ 0.00416 -0.04718 0.00479 0.00666 -0.01203 7 5PX -0.00574 0.01329 -0.00167 0.00809 0.00307 8 5PY 0.00972 -0.02548 0.00235 0.00302 0.00416 9 5PZ -0.01071 0.03745 -0.00103 -0.00382 0.00753 10 6PX 0.00152 -0.00057 0.00099 -0.00166 -0.00039 11 6PY -0.00264 0.00125 -0.00156 -0.00039 -0.00121 12 6PZ 0.00307 -0.00229 0.00135 0.00043 -0.00082 13 7D 0 -0.00313 -0.08795 -0.00853 0.00577 -0.01138 14 7D+1 -0.00009 -0.06748 -0.01389 -0.00252 -0.00619 15 7D-1 0.00099 0.13228 0.02395 -0.00622 0.00668 16 7D+2 -0.00028 0.03100 0.00667 -0.00462 -0.00226 17 7D-2 -0.00174 0.03983 0.01112 0.00299 0.00090 18 8D 0 -0.00225 -0.02520 -0.00189 0.00172 -0.00289 19 8D+1 -0.00323 -0.01942 -0.00382 0.00233 -0.00200 20 8D-1 0.00560 0.03814 0.00645 -0.00218 0.00530 21 8D+2 0.00149 0.00904 0.00187 -0.00075 0.00092 22 8D-2 0.00230 0.01195 0.00328 -0.00062 0.00094 23 2 C 1S 0.01175 -0.07505 0.01648 0.01120 -0.02036 24 2S -0.02209 0.17102 -0.03674 -0.02364 0.04289 25 3S -0.00294 0.22941 -0.02022 -0.03430 0.06326 26 4PX 0.00267 -0.12836 -0.00446 0.00619 -0.02969 27 4PY -0.00645 0.17670 0.00172 -0.02461 0.03345 28 4PZ 0.01319 -0.06606 0.01651 0.01631 -0.02778 29 5PX -0.00113 -0.01166 0.00217 0.00077 -0.00502 30 5PY 0.00243 0.01819 -0.00326 -0.00506 0.00592 31 5PZ -0.00429 -0.01507 0.00230 0.00483 -0.00837 32 3 O 1S -0.00165 0.01059 -0.00749 -0.00231 0.00428 33 2S 0.00567 -0.03004 0.01649 0.00627 -0.01158 34 3S 0.00633 -0.01711 0.02508 0.00556 -0.01023 35 4PX 0.00043 0.07527 0.01882 -0.02104 0.00646 36 4PY -0.00493 -0.08783 -0.02808 -0.00399 -0.02086 37 4PZ 0.01871 -0.02847 0.01894 0.02030 -0.03264 38 5PX -0.00026 0.01759 0.00351 -0.00765 0.00135 39 5PY -0.00140 -0.02096 -0.00555 -0.00164 -0.00718 40 5PZ 0.00732 -0.00484 0.00488 0.00622 -0.00984 6 7 8 9 10 6 4PZ 2.01243 7 5PX -0.00406 0.00204 8 5PY 0.00782 -0.00252 0.00522 9 5PZ -0.00182 0.00300 -0.00622 0.01103 10 6PX 0.00042 -0.00040 0.00034 0.00012 0.00030 11 6PY -0.00081 0.00049 -0.00071 -0.00004 -0.00037 12 6PZ -0.00068 -0.00052 0.00076 -0.00060 0.00028 13 7D 0 0.00777 -0.00693 0.01438 -0.01221 0.00112 14 7D+1 0.00641 -0.00028 0.01349 -0.00854 -0.00600 15 7D-1 -0.01410 0.01122 -0.01557 0.02078 0.00156 16 7D+2 -0.00433 0.01419 0.00826 0.00875 -0.00386 17 7D-2 -0.00512 -0.00775 -0.00123 0.01208 0.00680 18 8D 0 0.00529 -0.00208 0.00414 -0.00342 0.00037 19 8D+1 0.00253 -0.00017 0.00368 -0.00242 -0.00169 20 8D-1 -0.00553 0.00314 -0.00446 0.00587 0.00047 21 8D+2 -0.00129 0.00380 0.00213 0.00246 -0.00100 22 8D-2 -0.00165 -0.00207 -0.00039 0.00357 0.00192 23 2 C 1S 0.02682 -0.00861 0.01494 -0.01756 0.00271 24 2S -0.05622 0.02356 -0.04018 0.04509 -0.00755 25 3S -0.08596 0.02281 -0.04258 0.05931 -0.00339 26 4PX 0.03793 0.00165 0.02169 -0.04090 -0.00283 27 4PY -0.05492 0.01480 -0.02017 0.05473 0.00297 28 4PZ 0.02070 -0.01158 0.01791 -0.00309 0.00285 29 5PX 0.00468 -0.00044 0.00350 -0.00303 0.00049 30 5PY -0.00819 0.00333 -0.00346 0.00450 -0.00075 31 5PZ 0.00746 -0.00230 0.00358 -0.00119 0.00051 32 3 O 1S -0.00588 0.00006 0.00024 -0.00133 -0.00258 33 2S 0.01581 -0.00134 0.00132 0.00155 0.00541 34 3S 0.01386 -0.00491 0.00430 0.00795 0.00805 35 4PX -0.02416 0.00841 0.00059 0.02386 0.00752 36 4PY 0.02319 0.00919 0.00920 -0.03145 -0.00792 37 4PZ 0.01002 -0.01274 0.01451 0.01968 0.00432 38 5PX -0.00651 0.00375 -0.00025 0.00477 0.00174 39 5PY 0.00615 0.00172 0.00392 -0.00692 -0.00135 40 5PZ 0.00083 -0.00360 0.00359 0.00839 0.00112 11 12 13 14 15 11 6PY 0.00063 12 6PZ -0.00045 0.00047 13 7D 0 -0.00198 -0.00668 1.52700 14 7D+1 0.00117 -0.00523 -0.00184 1.51676 15 7D-1 -0.00766 0.00838 -0.00269 0.00956 1.51193 16 7D+2 -0.00704 0.00061 -0.01023 -0.01412 -0.02461 17 7D-2 -0.00487 0.00127 -0.01156 0.02702 -0.01772 18 8D 0 -0.00065 -0.00174 0.40399 0.00022 -0.00034 19 8D+1 0.00040 -0.00151 0.00115 0.39946 0.00346 20 8D-1 -0.00219 0.00238 -0.00236 0.00425 0.39638 21 8D+2 -0.00195 0.00022 -0.00051 0.00159 -0.00247 22 8D-2 -0.00145 0.00047 -0.00028 0.00336 -0.00423 23 2 C 1S -0.00460 0.00509 0.00078 -0.00007 -0.00003 24 2S 0.01262 -0.01340 0.00613 0.00029 -0.00292 25 3S 0.00592 -0.00712 -0.11163 -0.08061 0.16155 26 4PX 0.00380 -0.00066 -0.00554 0.06573 0.02734 27 4PY -0.00371 0.00018 0.03593 0.05024 0.00985 28 4PZ -0.00422 0.00280 0.02656 -0.06693 0.11549 29 5PX -0.00085 0.00093 -0.00217 0.02898 -0.01224 30 5PY 0.00123 -0.00125 0.00520 -0.01067 0.03751 31 5PZ -0.00072 0.00035 0.02577 0.00685 -0.01531 32 3 O 1S 0.00352 -0.00117 -0.00836 -0.00248 0.00637 33 2S -0.00735 0.00240 0.02002 0.00807 -0.01785 34 3S -0.01140 0.00549 0.06524 0.01905 -0.05243 35 4PX -0.00849 0.00674 -0.03259 -0.07829 -0.01410 36 4PY 0.01399 -0.00861 0.02030 -0.05070 -0.04448 37 4PZ -0.00557 0.00266 -0.08574 0.04732 -0.07366 38 5PX -0.00139 0.00128 -0.02181 -0.05050 0.00038 39 5PY 0.00292 -0.00148 0.01481 -0.02158 -0.03919 40 5PZ -0.00128 0.00034 -0.04740 0.02602 -0.03925 16 17 18 19 20 16 7D+2 1.52641 17 7D-2 -0.00072 1.52591 18 8D 0 0.00106 0.00300 0.10716 19 8D+1 0.00283 0.00262 0.00073 0.10564 20 8D-1 -0.00161 -0.00537 -0.00092 0.00085 0.10496 21 8D+2 0.40415 -0.00164 0.00076 0.00203 0.00090 22 8D-2 -0.00186 0.40153 0.00138 -0.00052 -0.00096 23 2 C 1S 0.00019 0.00083 0.00039 -0.00175 0.00246 24 2S -0.00036 0.00003 0.00234 0.00565 -0.00926 25 3S 0.03816 0.05072 -0.03181 -0.02112 0.04348 26 4PX 0.04735 -0.03606 0.00029 0.01764 -0.00155 27 4PY 0.03863 -0.01947 0.00363 0.00469 0.01231 28 4PZ 0.04907 0.07963 0.01382 -0.00957 0.01538 29 5PX 0.00031 -0.01813 -0.00116 0.00629 -0.00213 30 5PY 0.01575 0.01515 0.00161 -0.00230 0.00817 31 5PZ -0.00184 -0.00443 0.00760 0.00273 -0.00578 32 3 O 1S 0.00072 -0.00112 -0.00581 -0.00254 0.00589 33 2S -0.00215 0.00305 0.01379 0.00584 -0.01356 34 3S -0.00883 -0.00389 0.02322 0.00504 -0.01603 35 4PX -0.06660 0.03821 -0.01405 -0.03452 0.00629 36 4PY -0.05722 0.03395 0.00704 -0.00935 -0.02886 37 4PZ -0.05044 -0.09665 -0.01619 0.02103 -0.03556 38 5PX -0.02924 0.02509 -0.00675 -0.01684 0.00102 39 5PY -0.03188 0.01035 0.00329 -0.00620 -0.01308 40 5PZ -0.02494 -0.04554 -0.01022 0.01014 -0.01648 21 22 23 24 25 21 8D+2 0.10711 22 8D-2 -0.00079 0.10585 23 2 C 1S 0.00083 0.00164 2.09221 24 2S -0.00265 -0.00450 -0.20383 0.53709 25 3S 0.01021 0.01361 -0.18341 0.38126 0.40392 26 4PX 0.01006 -0.01341 0.02737 -0.03835 -0.17446 27 4PY 0.01335 0.00181 -0.03787 0.05317 0.23353 28 4PZ 0.00965 0.01807 0.01491 -0.02134 -0.06157 29 5PX 0.00044 -0.00412 0.01959 -0.04463 -0.02968 30 5PY 0.00373 0.00341 -0.02696 0.05933 0.04186 31 5PZ -0.00083 -0.00136 0.01009 -0.01398 -0.01954 32 3 O 1S 0.00114 0.00093 0.01133 -0.00742 0.03459 33 2S -0.00248 -0.00150 -0.02043 0.00583 -0.07870 34 3S -0.00228 0.00032 0.02643 -0.11766 -0.09835 35 4PX -0.01506 0.01845 0.06934 -0.19049 0.01317 36 4PY -0.02066 0.00168 -0.08680 0.23779 -0.01738 37 4PZ -0.01668 -0.02694 -0.00118 0.00603 0.00356 38 5PX -0.00769 0.00821 0.00961 -0.02556 0.00611 39 5PY -0.00947 0.00201 -0.00957 0.02631 -0.01116 40 5PZ -0.00793 -0.01279 -0.01067 0.02461 0.01486 26 27 28 29 30 26 4PX 0.47084 27 4PY -0.14489 0.55728 28 4PZ 0.03724 -0.05498 0.39740 29 5PX 0.03258 0.03267 -0.00992 0.01042 30 5PY 0.03024 0.01556 0.01362 -0.00201 0.01158 31 5PZ 0.00040 0.00067 0.05178 0.00054 -0.00059 32 3 O 1S -0.03932 0.05207 -0.01146 0.00315 -0.00382 33 2S 0.09566 -0.12622 0.02599 -0.00195 0.00193 34 3S -0.01738 0.02007 0.00748 0.01205 -0.01675 35 4PX 0.12318 0.52386 -0.08897 0.07454 0.00871 36 4PY 0.52787 -0.16698 0.11854 0.00907 0.06831 37 4PZ -0.10602 0.13994 0.49473 -0.00456 0.00711 38 5PX 0.08882 0.12377 -0.02124 0.02089 0.00977 39 5PY 0.12749 0.01643 0.02928 0.00994 0.01491 40 5PZ -0.03711 0.04921 0.17231 -0.00310 0.00442 31 32 33 34 35 31 5PZ 0.00853 32 3 O 1S -0.00058 2.12022 33 2S 0.00222 -0.26719 0.62988 34 3S 0.00693 -0.24792 0.53445 0.53402 35 4PX -0.00303 -0.02620 0.05091 0.19071 0.83123 36 4PY 0.00519 0.03382 -0.06478 -0.25173 -0.01605 37 4PZ 0.07504 -0.00388 0.00367 0.05213 0.01628 38 5PX -0.00239 -0.01928 0.04740 0.06118 0.23864 39 5PY 0.00353 0.02476 -0.06052 -0.08037 0.06952 40 5PZ 0.02594 -0.00233 0.00426 0.01512 -0.00342 36 37 38 39 40 36 4PY 0.84628 37 4PZ -0.01973 0.81847 38 5PX 0.07175 -0.01292 0.07886 39 5PY 0.20222 0.01637 0.03448 0.06028 40 5PZ 0.00444 0.29276 -0.00581 0.00707 0.10616 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ag 1S 1.98021 2 2S 0.00693 0.14636 3 3S 0.00229 -0.00477 0.00439 4 4PX 0.00000 0.00000 0.00000 1.99971 5 4PY 0.00000 0.00000 0.00000 0.00000 2.00617 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00151 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00077 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00010 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00007 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00293 0.00064 0.00000 0.00001 24 2S -0.00034 0.03845 -0.00842 -0.00028 -0.00088 25 3S -0.00031 0.08867 -0.00938 -0.00117 -0.00378 26 4PX -0.00005 0.00718 0.00012 0.00002 -0.00067 27 4PY -0.00023 0.01731 0.00008 -0.00055 -0.00078 28 4PZ -0.00057 0.00780 -0.00097 -0.00044 -0.00131 29 5PX 0.00011 0.00157 -0.00023 0.00004 -0.00022 30 5PY 0.00043 0.00428 -0.00061 -0.00022 0.00001 31 5PZ 0.00091 0.00428 -0.00052 -0.00026 -0.00078 32 3 O 1S 0.00000 0.00005 -0.00010 0.00000 0.00000 33 2S 0.00000 -0.00092 0.00134 0.00000 0.00000 34 3S 0.00001 -0.00152 0.00466 0.00001 0.00002 35 4PX 0.00000 -0.00111 -0.00027 0.00000 0.00000 36 4PY 0.00000 -0.00196 -0.00061 0.00000 0.00000 37 4PZ 0.00000 0.00047 -0.00031 0.00000 0.00000 38 5PX 0.00000 -0.00150 -0.00027 0.00003 0.00001 39 5PY -0.00001 -0.00272 -0.00064 -0.00002 0.00008 40 5PZ -0.00006 0.00047 -0.00042 -0.00004 -0.00010 6 7 8 9 10 6 4PZ 2.01243 7 5PX 0.00000 0.00204 8 5PY 0.00000 0.00000 0.00522 9 5PZ -0.00034 0.00000 0.00000 0.01103 10 6PX 0.00000 -0.00026 0.00000 0.00000 0.00030 11 6PY 0.00000 0.00000 -0.00047 0.00000 0.00000 12 6PZ -0.00004 0.00000 0.00000 -0.00039 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00002 -0.00024 -0.00072 -0.00103 0.00004 24 2S -0.00139 0.00336 0.01005 0.01359 -0.00060 25 3S -0.00619 0.00483 0.01579 0.02651 -0.00051 26 4PX -0.00102 0.00021 0.00137 0.00310 -0.00024 27 4PY -0.00260 0.00093 -0.00107 0.00728 0.00004 28 4PZ -0.00085 0.00088 0.00238 -0.00001 -0.00004 29 5PX -0.00025 -0.00019 0.00047 0.00049 0.00018 30 5PY -0.00076 0.00045 -0.00092 0.00128 -0.00003 31 5PZ -0.00025 0.00037 0.00102 -0.00019 -0.00003 32 3 O 1S 0.00000 0.00000 0.00000 -0.00001 -0.00003 33 2S 0.00000 -0.00007 -0.00011 0.00009 0.00038 34 3S 0.00002 -0.00059 -0.00078 0.00107 0.00120 35 4PX 0.00000 -0.00001 0.00002 -0.00057 0.00013 36 4PY 0.00000 0.00030 -0.00026 -0.00114 -0.00011 37 4PZ 0.00000 0.00030 0.00053 -0.00013 -0.00004 38 5PX 0.00005 0.00008 -0.00004 -0.00052 0.00017 39 5PY 0.00006 0.00025 -0.00041 -0.00114 -0.00009 40 5PZ 0.00000 0.00039 0.00059 -0.00004 -0.00006 11 12 13 14 15 11 6PY 0.00063 12 6PZ 0.00000 0.00047 13 7D 0 0.00000 0.00000 1.52700 14 7D+1 0.00000 0.00000 0.00000 1.51676 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.51193 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.17119 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.16928 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16797 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00011 0.00015 0.00000 0.00000 0.00000 24 2S -0.00176 -0.00225 0.00009 0.00001 0.00012 25 3S -0.00155 -0.00225 -0.00203 -0.00221 -0.00777 26 4PX 0.00005 0.00001 0.00012 0.00032 0.00101 27 4PY -0.00026 0.00000 0.00133 0.00186 -0.00038 28 4PZ -0.00011 0.00017 0.00001 0.00216 0.00653 29 5PX -0.00004 -0.00005 0.00005 0.00097 -0.00034 30 5PY 0.00038 -0.00012 0.00022 -0.00029 0.00004 31 5PZ -0.00007 0.00010 0.00090 -0.00007 -0.00026 32 3 O 1S -0.00006 -0.00002 0.00000 0.00000 0.00000 33 2S 0.00078 0.00019 0.00000 0.00000 0.00000 34 3S 0.00259 0.00092 -0.00003 0.00004 0.00016 35 4PX -0.00012 -0.00007 0.00000 0.00001 0.00000 36 4PY 0.00008 -0.00013 0.00000 -0.00001 0.00001 37 4PZ -0.00009 0.00004 0.00000 0.00000 -0.00001 38 5PX -0.00010 -0.00006 0.00001 0.00020 0.00000 39 5PY 0.00012 -0.00011 0.00001 -0.00024 0.00054 40 5PZ -0.00010 0.00003 -0.00026 -0.00014 -0.00032 16 17 18 19 20 16 7D+2 1.52641 17 7D-2 0.00000 1.52591 18 8D 0 0.00000 0.00000 0.10716 19 8D+1 0.00000 0.00000 0.00000 0.10564 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.10496 21 8D+2 0.17126 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.17015 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00001 -0.00006 -0.00016 24 2S 0.00000 0.00000 0.00026 0.00093 0.00268 25 3S -0.00051 -0.00116 -0.00311 -0.00311 -0.01123 26 4PX 0.00107 0.00015 -0.00003 0.00174 -0.00022 27 4PY 0.00013 0.00036 0.00066 0.00067 -0.00088 28 4PZ 0.00107 0.00295 0.00129 0.00084 0.00237 29 5PX 0.00001 0.00050 0.00014 0.00134 -0.00025 30 5PY 0.00043 0.00001 0.00034 -0.00027 0.00061 31 5PZ -0.00003 -0.00012 0.00174 -0.00002 -0.00009 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 33 2S 0.00000 0.00000 -0.00004 0.00008 0.00028 34 3S 0.00001 0.00001 -0.00022 0.00024 0.00115 35 4PX -0.00001 0.00000 0.00001 0.00025 0.00012 36 4PY 0.00000 -0.00001 0.00000 -0.00018 0.00069 37 4PZ 0.00000 -0.00001 -0.00015 -0.00020 -0.00051 38 5PX -0.00021 0.00014 0.00007 0.00037 0.00011 39 5PY 0.00007 -0.00013 0.00005 -0.00067 0.00150 40 5PZ -0.00012 -0.00051 -0.00073 -0.00037 -0.00092 21 22 23 24 25 21 8D+2 0.10711 22 8D-2 0.00000 0.10585 23 2 C 1S -0.00002 -0.00005 2.09221 24 2S 0.00021 0.00062 -0.05112 0.53709 25 3S -0.00074 -0.00167 -0.03305 0.30387 0.40392 26 4PX 0.00127 0.00109 0.00000 0.00000 0.00000 27 4PY 0.00106 -0.00006 0.00000 0.00000 0.00000 28 4PZ 0.00082 0.00260 0.00000 0.00000 0.00000 29 5PX 0.00007 0.00073 0.00000 0.00000 0.00000 30 5PY 0.00065 0.00012 0.00000 0.00000 0.00000 31 5PZ -0.00006 -0.00016 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00021 0.00194 33 2S 0.00002 0.00003 -0.00027 0.00116 -0.02420 34 3S 0.00006 -0.00002 0.00192 -0.04617 -0.05569 35 4PX -0.00019 0.00018 -0.00194 0.03112 -0.00141 36 4PY 0.00008 -0.00004 -0.00317 0.05065 -0.00243 37 4PZ -0.00014 -0.00052 0.00001 -0.00020 -0.00008 38 5PX -0.00065 0.00025 -0.00093 0.00940 -0.00200 39 5PY -0.00003 -0.00020 -0.00121 0.01261 -0.00476 40 5PZ -0.00037 -0.00138 0.00021 -0.00184 -0.00099 26 27 28 29 30 26 4PX 0.47084 27 4PY 0.00000 0.55728 28 4PZ 0.00000 0.00000 0.39740 29 5PX 0.01755 0.00000 0.00000 0.01042 30 5PY 0.00000 0.00838 0.00000 0.00000 0.01158 31 5PZ 0.00000 0.00000 0.02790 0.00000 0.00000 32 3 O 1S -0.00163 -0.00282 -0.00010 0.00016 0.00024 33 2S 0.02087 0.03591 0.00116 -0.00048 -0.00062 34 3S -0.00452 -0.00680 0.00040 0.00449 0.00814 35 4PX -0.00155 0.11552 0.00307 0.00850 0.00075 36 4PY 0.11641 0.02185 0.00533 0.00078 0.00463 37 4PZ 0.00366 0.00629 0.07401 0.00006 0.00012 38 5PX 0.01598 0.03196 0.00086 0.00929 0.00212 39 5PY 0.03292 0.00068 0.00154 0.00215 0.00490 40 5PZ 0.00150 0.00259 0.06371 0.00010 0.00020 31 32 33 34 35 31 5PZ 0.00853 32 3 O 1S -0.00001 2.12022 33 2S 0.00011 -0.07294 0.62988 34 3S 0.00053 -0.04543 0.42258 0.53402 35 4PX 0.00004 0.00000 0.00000 0.00000 0.83123 36 4PY 0.00009 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01330 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00008 0.00000 0.00000 0.00000 0.12075 39 5PY 0.00016 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01568 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.84628 37 4PZ 0.00000 0.81847 38 5PX 0.00000 0.00000 0.07886 39 5PY 0.10232 0.00000 0.00000 0.06028 40 5PZ 0.00000 0.14814 0.00000 0.00000 0.10616 Gross orbital populations: 1 1 1 Ag 1S 1.98932 2 2S 0.30636 3 3S -0.01400 4 4PX 1.99824 5 4PY 1.99849 6 4PZ 1.99889 7 5PX 0.01455 8 5PY 0.03344 9 5PZ 0.05894 10 6PX 0.00029 11 6PY -0.00005 12 6PZ -0.00342 13 7D 0 1.69861 14 7D+1 1.68864 15 7D-1 1.67924 16 7D+2 1.69959 17 7D-2 1.69825 18 8D 0 0.27865 19 8D+1 0.27648 20 8D-1 0.26817 21 8D+2 0.28043 22 8D-2 0.27751 23 2 C 1S 1.99842 24 2S 0.90080 25 3S 0.66226 26 4PX 0.68861 27 4PY 0.79575 28 4PZ 0.60285 29 5PX 0.05814 30 5PY 0.04648 31 5PZ 0.07283 32 3 O 1S 1.99924 33 2S 1.01522 34 3S 0.82249 35 4PX 1.10447 36 4PY 1.13946 37 4PZ 1.06299 38 5PX 0.26452 39 5PY 0.20786 40 5PZ 0.33099 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.017498 0.213987 -0.004864 2 C 0.213987 5.036329 0.575834 3 O -0.004864 0.575834 7.376259 Mulliken atomic charges: 1 1 Ag 0.773378 2 C 0.173850 3 O 0.052771 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.773378 2 C 0.173850 3 O 0.052771 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 621.1041 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.0593 Y= 4.7503 Z= -3.6818 Tot= 11.7180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4067 YY= -19.7295 ZZ= -19.9893 XY= -10.4983 XZ= 9.0315 YZ= -5.9698 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3018 YY= -5.0210 ZZ= -5.2808 XY= -10.4983 XZ= 9.0315 YZ= -5.9698 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 92.9697 YYY= -30.8157 ZZZ= 20.5643 XYY= 31.5417 XXY= 10.8739 XXZ= -13.2826 XZZ= 33.7598 YZZ= -6.7613 YYZ= 0.2761 XYZ= 14.0572 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -465.1283 YYYY= -158.2458 ZZZZ= -106.7160 XXXY= 50.2091 XXXZ= -21.5673 YYYX= 86.3837 YYYZ= 46.6584 ZZZX= -61.2996 ZZZY= 48.8518 XXYY= -87.9745 XXZZ= -85.5958 YYZZ= -38.8747 XXYZ= -13.3156 YYXZ= -6.4429 ZZXY= 20.8226 N-N= 7.937699816420D+01 E-N=-7.286201611258D+02 KE= 1.665857177773D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.50810 29.12632 2 O -10.59322 15.96970 3 O -3.91294 1.75146 4 O -2.56110 2.77651 5 O -2.54908 2.78146 6 O -2.54821 2.78144 7 O -1.40669 2.85029 8 O -0.82369 2.35635 9 O -0.73681 2.40977 10 O -0.70643 2.07733 11 O -0.69702 2.20891 12 O -0.63680 3.31093 13 O -0.63471 3.31629 14 O -0.63076 3.42877 15 O -0.63074 3.42784 16 O -0.58144 2.71950 17 V -0.34697 1.16580 18 V -0.30817 1.88536 19 V -0.28239 1.41489 20 V -0.19136 0.47064 21 V -0.17609 0.60472 22 V -0.12299 0.46530 23 V -0.05726 0.29439 24 V -0.05166 0.25357 25 V -0.05000 0.25982 26 V -0.01563 1.23335 27 V 0.09142 1.35128 28 V 0.11646 1.23063 29 V 0.25121 2.20302 30 V 0.31149 1.97869 31 V 0.31161 1.99147 32 V 0.36763 2.02211 33 V 0.38067 2.18756 34 V 0.42511 2.91153 35 V 0.48421 2.59766 36 V 0.52135 2.63123 37 V 0.54617 2.43694 38 V 0.59852 2.57346 39 V 1.45912 3.99398 40 V 2.86185 1.67316 Total kinetic energy from orbitals= 1.665857177773D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:21:15 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Ag1CONBOp1 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ag 1 S Cor( 4S) 1.99716 -3.89436 2 Ag 1 S Val( 5S) 0.18812 -0.26678 3 Ag 1 S Ryd( 6S) 0.00080 0.51510 4 Ag 1 px Cor( 4p) 1.99910 -2.54885 5 Ag 1 px Val( 5p) 0.00341 -0.16917 6 Ag 1 px Ryd( 6p) 0.00008 -0.00767 7 Ag 1 py Cor( 4p) 1.99846 -2.54973 8 Ag 1 py Val( 5p) 0.00856 -0.14653 9 Ag 1 py Ryd( 6p) 0.00016 0.07490 10 Ag 1 pz Cor( 4p) 1.99858 -2.54793 11 Ag 1 pz Val( 5p) 0.00918 -0.12033 12 Ag 1 pz Ryd( 6p) 0.00015 0.13773 13 Ag 1 dxy Val( 4d) 1.97888 -0.63587 14 Ag 1 dxy Ryd( 5d) 0.00008 0.42328 15 Ag 1 dxz Val( 4d) 1.97112 -0.63504 16 Ag 1 dxz Ryd( 5d) 0.00016 0.51077 17 Ag 1 dyz Val( 4d) 1.96070 -0.63781 18 Ag 1 dyz Ryd( 5d) 0.00030 0.77826 19 Ag 1 dx2y2 Val( 4d) 1.98145 -0.63575 20 Ag 1 dx2y2 Ryd( 5d) 0.00005 0.37868 21 Ag 1 dz2 Val( 4d) 1.98100 -0.63662 22 Ag 1 dz2 Ryd( 5d) 0.00011 0.53164 23 C 2 S Cor( 1S) 1.99966 -10.49833 24 C 2 S Val( 2S) 1.51889 -0.71213 25 C 2 S Ryd( 3S) 0.02201 0.77480 26 C 2 px Val( 2p) 0.68079 -0.35374 27 C 2 px Ryd( 3p) 0.00363 0.20519 28 C 2 py Val( 2p) 0.77567 -0.32661 29 C 2 py Ryd( 3p) 0.00691 0.39209 30 C 2 pz Val( 2p) 0.61645 -0.41164 31 C 2 pz Ryd( 3p) 0.00199 0.47748 32 O 3 S Cor( 1S) 1.99988 -19.26909 33 O 3 S Val( 2S) 1.76144 -1.25470 34 O 3 S Ryd( 3S) 0.00344 1.41554 35 O 3 px Val( 2p) 1.51424 -0.60476 36 O 3 px Ryd( 3p) 0.00054 0.45802 37 O 3 py Val( 2p) 1.55403 -0.62141 38 O 3 py Ryd( 3p) 0.00059 0.45199 39 O 3 pz Val( 2p) 1.46142 -0.58216 40 O 3 pz Ryd( 3p) 0.00078 0.50810 [ 28 electrons found in the effective core potential] WARNING: 3 low occupancy (<1.9990e) core orbitals found on Ag 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ag 1 0.92238 35.99330 10.08243 0.00190 46.07762 C 2 0.37399 1.99966 3.59179 0.03456 5.62601 O 3 -0.29637 1.99988 6.29113 0.00536 8.29637 ======================================================================= * Total * 1.00000 39.99284 19.96535 0.04181 60.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 11.99284 ( 99.9403% of 12) Valence 19.96535 ( 99.8268% of 20) Natural Minimal Basis 59.95819 ( 99.9303% of 60) Natural Rydberg Basis 0.04181 ( 0.0697% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 0.19)4d( 9.87)5p( 0.02) C 2 [core]2S( 1.52)2p( 2.07)3S( 0.02)3p( 0.01) O 3 [core]2S( 1.76)2p( 4.53) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.4371 0.0680 2. C 0.4371 0.0000 2.3851 3. O 0.0680 2.3851 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 0.5051 2. C 2.8222 3. O 2.4531 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.4397 -0.0104 2. C 0.4397 0.0000 1.3395 3. O -0.0104 1.3395 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.4293 2. C 1.7792 3. O 1.3291 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 1.2270 -0.5671 2. C 1.2270 0.0000 2.9877 3. O -0.5671 2.9877 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 0.6599 2. C 4.2147 3. O 2.4206 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 59.85458 0.14542 6 4 0 6 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 3 low occupancy (<1.9990e) core orbitals found on Ag 1 -------------------------------------------------------- Effective Core 28.00000 Core 11.99275 ( 99.940% of 12) Valence Lewis 19.86183 ( 99.309% of 20) ================== ============================ Total Lewis 59.85458 ( 99.758% of 60) ----------------------------------------------------- Valence non-Lewis 0.13304 ( 0.222% of 60) Rydberg non-Lewis 0.01238 ( 0.021% of 60) ================== ============================ Total non-Lewis 0.14542 ( 0.242% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96754) BD ( 1)Ag 1 - C 2 ( 8.46%) 0.2909*Ag 1 s( 89.29%)p 0.10( 8.76%)d 0.02( 1.95%) 0.0000 0.9446 -0.0245 0.0000 0.1063 -0.0060 0.0000 -0.1821 0.0106 0.0000 0.2069 -0.0129 -0.0365 0.0002 0.0545 0.0019 -0.1037 -0.0006 -0.0257 -0.0002 0.0611 -0.0043 ( 91.54%) 0.9567* C 2 s( 60.58%)p 0.65( 39.42%) 0.0000 0.7764 -0.0543 -0.3287 -0.0148 0.4715 0.0248 -0.2498 -0.0263 2. (1.99995) BD ( 1) C 2 - O 3 ( 27.18%) 0.5214* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7739 -0.0104 0.6163 -0.0083 0.1448 -0.0019 ( 72.82%) 0.8533* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0001 0.6164 -0.0001 0.1448 0.0000 3. (1.99915) BD ( 2) C 2 - O 3 ( 27.93%) 0.5285* C 2 s( 0.69%)p99.99( 99.31%) -0.0001 0.0827 0.0074 -0.2982 0.0049 0.1540 -0.0054 0.9383 -0.0033 ( 72.07%) 0.8489* O 3 s( 0.47%)p99.99( 99.53%) 0.0000 -0.0687 -0.0052 -0.1486 -0.0024 -0.0448 0.0029 0.9855 0.0009 4. (1.99725) BD ( 3) C 2 - O 3 ( 31.20%) 0.5585* C 2 s( 40.54%)p 1.47( 59.46%) 0.0001 0.6179 0.1538 0.4427 -0.0449 -0.5991 0.0600 0.1839 -0.0152 ( 68.80%) 0.8295* O 3 s( 37.22%)p 1.69( 62.78%) 0.0000 0.6088 0.0392 -0.4931 0.0081 0.6200 -0.0103 -0.0035 0.0004 5. (1.99713) CR ( 1)Ag 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0012 0.0000 0.0010 0.0000 -0.0013 0.0000 -0.0005 0.0000 -0.0006 0.0000 6. (1.99908) CR ( 2)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0010 0.0000 -0.0003 0.0000 0.0003 0.0000 -0.0003 0.0000 7. (1.99843) CR ( 3)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 -0.0003 0.0000 0.0011 0.0000 0.0008 0.0000 0.0007 0.0000 8. (1.99857) CR ( 4)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0004 0.0000 0.0004 0.0000 -0.0005 0.0000 -0.0001 0.0000 0.0000 0.0000 9. (1.99966) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 10. (1.99988) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 11. (2.00000) LP ( 1)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0011 -0.0001 0.0000 -0.0020 0.0005 0.0000 0.0009 -0.0003 0.0000 0.0020 -0.0004 0.7625 -0.0032 0.5476 -0.0031 -0.1378 0.0006 -0.0622 0.0003 -0.3094 0.0024 12. (2.00000) LP ( 2)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0002 0.0000 0.0000 0.0020 -0.0005 0.0000 0.0021 -0.0006 0.0000 0.0009 -0.0002 0.0985 -0.0006 -0.3204 0.0022 -0.5259 0.0030 0.7441 -0.0030 -0.2396 0.0016 13. (1.99528) LP ( 3)Ag 1 s( 1.21%)p 0.10( 0.12%)d81.74( 98.67%) 0.0004 0.1096 0.0078 0.0000 0.0127 -0.0001 -0.0001 -0.0215 -0.0009 0.0003 0.0236 0.0041 -0.0938 0.0001 -0.1809 -0.0010 0.5428 0.0019 0.0591 0.0003 -0.8044 -0.0016 14. (1.96203) LP ( 4)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0009 0.0032 -0.0025 -0.0007 0.0026 -0.0020 -0.0002 0.0006 -0.0005 -0.2518 -0.0011 0.6183 0.0025 0.3689 0.0014 0.6197 0.0030 0.1848 0.0007 15. (1.95223) LP ( 5)Ag 1 s( 0.59%)p 0.11( 0.06%)d99.99( 99.35%) 0.0022 0.0761 0.0079 0.0012 0.0072 0.0024 -0.0016 -0.0135 -0.0035 0.0007 0.0192 0.0019 0.5790 0.0023 -0.4236 -0.0012 0.5126 0.0012 0.2328 0.0008 0.4023 0.0020 16. (0.00237) LP*( 6)Ag 1 s( 18.52%)p 4.04( 74.78%)d 0.36( 6.69%) 0.0000 -0.1135 0.4151 0.0000 0.5169 0.1012 0.0000 -0.6005 -0.1723 0.0000 -0.2070 0.1929 -0.0003 0.1282 0.0041 -0.1120 -0.0066 0.1833 -0.0012 0.0615 0.0030 -0.0225 17. (0.00082) LP*( 7)Ag 1 s( 11.94%)p 4.57( 54.63%)d 2.80( 33.43%) 0.0000 -0.1695 0.3012 0.0000 -0.0131 0.1153 0.0000 -0.1475 -0.1510 0.0000 0.6982 0.0268 -0.0036 -0.0474 0.0021 0.2425 -0.0036 -0.4352 -0.0015 -0.0847 -0.0002 0.2769 18. (0.00016) LP*( 8)Ag 1 s( 27.04%)p 2.41( 65.23%)d 0.29( 7.73%) 0.0000 0.1950 0.4820 0.0000 -0.2779 0.3173 0.0000 0.4155 -0.4385 0.0000 -0.2837 0.1706 -0.0058 0.0513 0.0044 -0.0899 -0.0080 0.0197 -0.0027 0.0225 0.0025 0.2560 19. (1.98841) LP ( 1) O 3 s( 62.48%)p 0.60( 37.52%) -0.0002 0.7901 -0.0219 0.3673 0.0068 -0.4820 -0.0086 0.0885 0.0002 20. (0.00006) RY*( 1)Ag 1 s( 0.00%)p 1.00( 29.84%)d 2.35( 70.16%) 21. (0.00004) RY*( 2)Ag 1 s( 0.84%)p39.60( 33.40%)d77.95( 65.75%) 22. (0.00001) RY*( 3)Ag 1 s( 0.00%)p 1.00( 85.81%)d 0.17( 14.19%) 23. (0.00000) RY*( 4)Ag 1 s( 5.14%)p17.85( 91.73%)d 0.61( 3.13%) 24. (0.00000) RY*( 5)Ag 1 s( 0.40%)p 9.15( 3.68%)d99.99( 95.92%) 25. (0.00000) RY*( 6)Ag 1 s( 5.27%)p10.91( 57.47%)d 7.07( 37.26%) 26. (0.00000) RY*( 7)Ag 1 s( 20.80%)p 3.37( 70.11%)d 0.44( 9.09%) 27. (0.00000) RY*( 8)Ag 1 s( 0.00%)p 1.00( 1.77%)d55.40( 98.23%) 28. (0.00000) RY*( 9)Ag 1 s( 18.95%)p 1.19( 22.59%)d 3.08( 58.45%) 29. (0.00896) RY*( 1) C 2 s( 53.16%)p 0.88( 46.84%) 0.0000 -0.0900 0.7235 -0.0796 -0.3894 0.1085 0.5242 -0.0363 -0.1501 30. (0.00143) RY*( 2) C 2 s( 44.98%)p 1.22( 55.02%) 0.0000 0.0177 0.6704 -0.0392 0.4213 0.0571 -0.5742 -0.0336 0.1926 31. (0.00018) RY*( 3) C 2 s( 0.06%)p99.99( 99.94%) 0.0000 -0.0138 0.0204 0.0076 0.2637 -0.0095 -0.1060 -0.0004 -0.9584 32. (0.00012) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0104 0.7739 0.0083 0.6163 0.0019 0.1448 33. (0.00121) RY*( 1) O 3 s( 15.18%)p 5.59( 84.82%) 0.0000 -0.0108 0.3895 0.0111 0.3949 -0.0151 -0.3151 0.0049 -0.7698 34. (0.00017) RY*( 2) O 3 s( 2.93%)p33.14( 97.07%) 0.0000 -0.0107 0.1708 0.0056 -0.2381 -0.0078 -0.8966 0.0024 0.3317 35. (0.00017) RY*( 3) O 3 s( 2.65%)p36.79( 97.35%) 0.0000 -0.0101 0.1624 0.0055 0.8415 -0.0073 -0.0018 0.0023 0.5150 36. (0.00003) RY*( 4) O 3 s( 79.07%)p 0.26( 20.93%) 37. (0.00535) BD*( 1)Ag 1 - C 2 ( 91.54%) 0.9567*Ag 1 s( 89.29%)p 0.10( 8.76%)d 0.02( 1.95%) 0.0000 0.9446 -0.0245 0.0000 0.1063 -0.0060 0.0000 -0.1821 0.0106 0.0000 0.2069 -0.0129 -0.0365 0.0002 0.0545 0.0019 -0.1037 -0.0006 -0.0257 -0.0002 0.0611 -0.0043 ( 8.46%) -0.2909* C 2 s( 60.58%)p 0.65( 39.42%) 0.0000 0.7764 -0.0543 -0.3287 -0.0148 0.4715 0.0248 -0.2498 -0.0263 38. (0.03821) BD*( 1) C 2 - O 3 ( 72.82%) 0.8533* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7739 -0.0104 0.6163 -0.0083 0.1448 -0.0019 ( 27.18%) -0.5214* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0001 0.6164 -0.0001 0.1448 0.0000 39. (0.05872) BD*( 2) C 2 - O 3 ( 72.07%) 0.8489* C 2 s( 0.69%)p99.99( 99.31%) -0.0001 0.0827 0.0074 -0.2982 0.0049 0.1540 -0.0054 0.9383 -0.0033 ( 27.93%) -0.5285* O 3 s( 0.47%)p99.99( 99.53%) 0.0000 -0.0687 -0.0052 -0.1486 -0.0024 -0.0448 0.0029 0.9855 0.0009 40. (0.02741) BD*( 3) C 2 - O 3 ( 68.80%) 0.8295* C 2 s( 40.54%)p 1.47( 59.46%) 0.0001 0.6179 0.1538 0.4427 -0.0449 -0.5991 0.0600 0.1839 -0.0152 ( 31.20%) -0.5585* O 3 s( 37.22%)p 1.69( 62.78%) 0.0000 0.6088 0.0392 -0.4931 0.0081 0.6200 -0.0103 -0.0035 0.0004 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Ag 1 - C 2 43.7 299.7 -- -- -- 114.6 124.7 22.1 2. BD ( 1) C 2 - O 3 82.9 307.5 81.7 38.5 90.0 81.7 38.5 90.0 3. BD ( 2) C 2 - O 3 82.9 307.5 19.4 153.1 100.4 171.0 15.5 86.4 4. BD ( 3) C 2 - O 3 82.9 307.5 75.9 306.4 7.1 90.2 128.5 6.9 19. LP ( 1) O 3 -- -- 81.8 307.3 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Ag 1 - C 2 / 29. RY*( 1) C 2 0.54 0.95 0.020 1. BD ( 1)Ag 1 - C 2 / 33. RY*( 1) O 3 1.61 1.39 0.043 1. BD ( 1)Ag 1 - C 2 / 39. BD*( 2) C 2 - O 3 0.55 0.49 0.015 1. BD ( 1)Ag 1 - C 2 / 40. BD*( 3) C 2 - O 3 12.52 1.07 0.103 4. BD ( 3) C 2 - O 3 / 16. LP*( 6)Ag 1 0.81 1.73 0.033 4. BD ( 3) C 2 - O 3 / 29. RY*( 1) C 2 0.89 1.61 0.034 5. CR ( 1)Ag 1 / 39. BD*( 2) C 2 - O 3 2.32 3.61 0.083 5. CR ( 1)Ag 1 / 40. BD*( 3) C 2 - O 3 1.24 4.19 0.065 6. CR ( 2)Ag 1 / 39. BD*( 2) C 2 - O 3 0.51 2.27 0.031 7. CR ( 3)Ag 1 / 37. BD*( 1)Ag 1 - C 2 0.72 2.42 0.037 7. CR ( 3)Ag 1 / 39. BD*( 2) C 2 - O 3 0.92 2.27 0.041 8. CR ( 4)Ag 1 / 37. BD*( 1)Ag 1 - C 2 1.28 2.42 0.050 9. CR ( 1) C 2 / 39. BD*( 2) C 2 - O 3 1.04 10.21 0.093 10. CR ( 1) O 3 / 29. RY*( 1) C 2 3.73 19.45 0.241 13. LP ( 3)Ag 1 / 30. RY*( 2) C 2 1.08 1.87 0.040 13. LP ( 3)Ag 1 / 40. BD*( 3) C 2 - O 3 0.85 0.94 0.025 14. LP ( 4)Ag 1 / 38. BD*( 1) C 2 - O 3 8.51 0.36 0.049 15. LP ( 5)Ag 1 / 39. BD*( 2) C 2 - O 3 8.91 0.36 0.051 19. LP ( 1) O 3 / 29. RY*( 1) C 2 7.79 1.20 0.086 19. LP ( 1) O 3 / 37. BD*( 1)Ag 1 - C 2 0.91 0.89 0.025 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COAg) 1. BD ( 1)Ag 1 - C 2 1.96754 -0.76938 40(g),33(v),39(g),29(g) 2. BD ( 1) C 2 - O 3 1.99995 -0.69797 3. BD ( 2) C 2 - O 3 1.99915 -0.70573 4. BD ( 3) C 2 - O 3 1.99725 -1.42811 29(g),16(v) 5. CR ( 1)Ag 1 1.99713 -3.89430 39(v),40(v) 6. CR ( 2)Ag 1 1.99908 -2.54883 39(v) 7. CR ( 3)Ag 1 1.99843 -2.54970 39(v),37(g) 8. CR ( 4)Ag 1 1.99857 -2.54792 37(g) 9. CR ( 1) C 2 1.99966 -10.49832 39(g) 10. CR ( 1) O 3 1.99988 -19.26979 29(v) 11. LP ( 1)Ag 1 2.00000 -0.63094 12. LP ( 2)Ag 1 2.00000 -0.63092 13. LP ( 3)Ag 1 1.99528 -0.64116 30(v),40(v) 14. LP ( 4)Ag 1 1.96203 -0.63844 38(v) 15. LP ( 5)Ag 1 1.95223 -0.64161 39(v) 16. LP*( 6)Ag 1 0.00237 0.30570 17. LP*( 7)Ag 1 0.00082 0.12652 18. LP*( 8)Ag 1 0.00016 0.35957 19. LP ( 1) O 3 1.98841 -1.01352 29(v),37(v) 20. RY*( 1)Ag 1 0.00006 0.24426 21. RY*( 2)Ag 1 0.00004 0.46591 22. RY*( 3)Ag 1 0.00001 -0.11376 23. RY*( 4)Ag 1 0.00000 0.03433 24. RY*( 5)Ag 1 0.00000 0.39517 25. RY*( 6)Ag 1 0.00000 0.16539 26. RY*( 7)Ag 1 0.00000 0.03540 27. RY*( 8)Ag 1 0.00000 0.34146 28. RY*( 9)Ag 1 0.00000 0.46253 29. RY*( 1) C 2 0.00896 0.18470 30. RY*( 2) C 2 0.00143 1.22950 31. RY*( 3) C 2 0.00018 0.29454 32. RY*( 4) C 2 0.00012 0.10508 33. RY*( 1) O 3 0.00121 0.62503 34. RY*( 2) O 3 0.00017 0.49779 35. RY*( 3) O 3 0.00017 0.49598 36. RY*( 4) O 3 0.00003 1.21068 37. BD*( 1)Ag 1 - C 2 0.00535 -0.12597 38. BD*( 1) C 2 - O 3 0.03821 -0.28016 39. BD*( 2) C 2 - O 3 0.05872 -0.28346 40. BD*( 3) C 2 - O 3 0.02741 0.29694 ------------------------------- Total Lewis 59.85458 ( 99.7576%) Valence non-Lewis 0.13304 ( 0.2217%) Rydberg non-Lewis 0.01238 ( 0.0206%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 1.00000 Sorting of NBOs: 10 9 5 7 6 8 4 19 1 3 Sorting of NBOs: 2 15 13 14 11 12 39 38 37 22 Sorting of NBOs: 23 26 32 17 25 29 20 31 40 16 Sorting of NBOs: 27 18 24 28 21 35 34 33 36 30 Reordering of NBOs for storage: 10 9 5 7 6 8 4 19 1 3 Reordering of NBOs for storage: 2 15 13 14 11 12 39 38 37 17 Reordering of NBOs for storage: 40 16 18 22 23 26 32 25 29 20 Reordering of NBOs for storage: 31 27 24 28 21 35 34 33 36 30 Labels of output orbitals: CR CR CR CR CR CR BD LP BD BD BD LP LP LP LP LP BD* BD* BD* LP* Labels of output orbitals: BD* LP* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 10:21:29 2008, MaxMem= 1468006400 cpu: 14.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1142. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:31 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:21:31 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Jun 2 10:21:33 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.95765093D+00 1.86889870D+00-1.44854626D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.020640430 0.032868998 -0.029575863 2 6 0.058315207 -0.078884987 0.024072403 3 8 -0.037674777 0.046015989 0.005503460 ------------------------------------------------------------------- Cartesian Forces: Max 0.078884987 RMS 0.042362540 Leave Link 716 at Mon Jun 2 10:21:33 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058308956 RMS 0.046737323 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.20205 R2 0.00000 1.13796 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.20205 0.25000 1.13796 RFO step: Lambda=-1.66762666D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13001503 RMS(Int)= 0.01099220 Iteration 2 RMS(Cart)= 0.00812034 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70228 0.04817 0.00000 0.22023 0.22023 3.92251 R2 2.23573 -0.05831 0.00000 -0.05050 -0.05050 2.18523 A1 2.44685 0.02886 0.00000 0.10822 0.10822 2.55506 Item Value Threshold Converged? Maximum Force 0.058309 0.000450 NO RMS Force 0.046737 0.000300 NO Maximum Displacement 0.127794 0.001800 NO RMS Displacement 0.137287 0.001200 NO Predicted change in Energy=-8.861467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:34 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.245748 1.224620 -0.960065 2 6 0 -1.489136 -0.063907 0.480694 3 8 0 -0.806723 -0.971843 0.697872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.075705 0.000000 3 O 3.105480 1.156374 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1+) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 307.7538471 3.0914370 3.0606918 Leave Link 202 at Mon Jun 2 10:21:35 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/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. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 76.9296063295 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:21:35 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1132. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:21:36 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:21:36 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1611.39241832983 Leave Link 401 at Mon Jun 2 10:21:36 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/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. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. 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= -258.690560133335 DIIS: error= 4.48D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.690560133335 IErMin= 1 ErrMin= 4.48D-02 ErrMax= 4.48D-02 EMaxC= 1.00D-01 BMatC= 1.46D-01 BMatP= 1.46D-01 IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.22D-02 MaxDP=3.10D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -258.637340057740 Delta-E= 0.053220075594 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.81D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -258.690560133335 IErMin= 1 ErrMin= 4.48D-02 ErrMax= 1.81D-01 EMaxC= 1.00D+00 BMatC= 2.95D-01 BMatP= 1.46D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.669D+00 0.331D+00 Coeff: 0.669D+00 0.331D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.28D-02 MaxDP=8.93D-02 DE= 5.32D-02 OVMax= 1.04D-01 Cycle 3 Pass 1 IDiag 1: E= -258.747012424510 Delta-E= -0.109672366770 Rises=F Damp=F DIIS: error= 2.96D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.747012424510 IErMin= 3 ErrMin= 2.96D-02 ErrMax= 2.96D-02 EMaxC= 1.00D+00 BMatC= 4.28D-02 BMatP= 1.46D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D+00 0.199D+00 0.673D+00 Coeff: 0.129D+00 0.199D+00 0.673D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=6.49D-03 MaxDP=7.40D-02 DE=-1.10D-01 OVMax= 1.01D-01 Cycle 4 Pass 1 IDiag 1: E= -258.756429806309 Delta-E= -0.009417381799 Rises=F Damp=F DIIS: error= 3.03D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.756429806309 IErMin= 3 ErrMin= 2.96D-02 ErrMax= 3.03D-02 EMaxC= 1.00D+00 BMatC= 3.34D-02 BMatP= 4.28D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-01 0.308D-01 0.467D+00 0.479D+00 Coeff: 0.230D-01 0.308D-01 0.467D+00 0.479D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.46D-03 MaxDP=5.62D-02 DE=-9.42D-03 OVMax= 6.56D-02 Cycle 5 Pass 1 IDiag 1: E= -258.780315521357 Delta-E= -0.023885715048 Rises=F Damp=F DIIS: error= 9.28D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.780315521357 IErMin= 5 ErrMin= 9.28D-03 ErrMax= 9.28D-03 EMaxC= 1.00D+00 BMatC= 4.91D-03 BMatP= 3.34D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-02-0.159D-02 0.250D+00 0.353D+00 0.400D+00 Coeff: -0.192D-02-0.159D-02 0.250D+00 0.353D+00 0.400D+00 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.21D-03 MaxDP=1.47D-02 DE=-2.39D-02 OVMax= 1.39D-02 Cycle 6 Pass 1 IDiag 1: E= -258.784461168380 Delta-E= -0.004145647023 Rises=F Damp=F DIIS: error= 4.10D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.784461168380 IErMin= 6 ErrMin= 4.10D-04 ErrMax= 4.10D-04 EMaxC= 1.00D+00 BMatC= 7.79D-06 BMatP= 4.91D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03-0.594D-03 0.140D-01 0.348D-01 0.307D-01 0.921D+00 Coeff: -0.119D-03-0.594D-03 0.140D-01 0.348D-01 0.307D-01 0.921D+00 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=8.40D-05 MaxDP=1.05D-03 DE=-4.15D-03 OVMax= 9.30D-04 Cycle 7 Pass 1 IDiag 1: E= -258.784468890839 Delta-E= -0.000007722460 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.784468890839 IErMin= 7 ErrMin= 1.05D-04 ErrMax= 1.05D-04 EMaxC= 1.00D+00 BMatC= 5.13D-07 BMatP= 7.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-04 0.475D-05-0.293D-02 0.155D-02-0.265D-02 0.355D+00 Coeff-Com: 0.650D+00 Coeff: -0.571D-04 0.475D-05-0.293D-02 0.155D-02-0.265D-02 0.355D+00 Coeff: 0.650D+00 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=2.71D-04 DE=-7.72D-06 OVMax= 3.89D-04 Cycle 8 Pass 1 IDiag 1: E= -258.784469564246 Delta-E= -0.000000673406 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.784469564246 IErMin= 8 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D+00 BMatC= 9.26D-09 BMatP= 5.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-05 0.606D-05-0.334D-03-0.523D-03-0.166D-02-0.154D-01 Coeff-Com: -0.842D-02 0.103D+01 Coeff: 0.477D-05 0.606D-05-0.334D-03-0.523D-03-0.166D-02-0.154D-01 Coeff: -0.842D-02 0.103D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=2.28D-05 DE=-6.73D-07 OVMax= 3.20D-05 Cycle 9 Pass 1 IDiag 1: E= -258.784469572612 Delta-E= -0.000000008366 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.784469572612 IErMin= 9 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D+00 BMatC= 4.68D-11 BMatP= 9.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.874D-06-0.719D-06 0.484D-04-0.218D-04 0.868D-04-0.405D-02 Coeff-Com: -0.456D-02-0.545D-02 0.101D+01 Coeff: 0.874D-06-0.719D-06 0.484D-04-0.218D-04 0.868D-04-0.405D-02 Coeff: -0.456D-02-0.545D-02 0.101D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=1.74D-06 DE=-8.37D-09 OVMax= 3.80D-06 Cycle 10 Pass 1 IDiag 1: E= -258.784469572665 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 8.01D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.784469572665 IErMin=10 ErrMin= 8.01D-08 ErrMax= 8.01D-08 EMaxC= 1.00D+00 BMatC= 2.09D-13 BMatP= 4.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.803D-07-0.151D-06 0.121D-04 0.479D-05 0.388D-04-0.283D-03 Coeff-Com: -0.349D-03-0.174D-01 0.145D+00 0.873D+00 Coeff: -0.803D-07-0.151D-06 0.121D-04 0.479D-05 0.388D-04-0.283D-03 Coeff: -0.349D-03-0.174D-01 0.145D+00 0.873D+00 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=1.87D-07 DE=-5.37D-11 OVMax= 5.49D-07 Cycle 11 Pass 1 IDiag 1: E= -258.784469572666 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.23D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.784469572666 IErMin=11 ErrMin= 2.23D-08 ErrMax= 2.23D-08 EMaxC= 1.00D+00 BMatC= 1.90D-14 BMatP= 2.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-08 0.154D-07-0.593D-06 0.944D-06-0.119D-05 0.649D-04 Coeff-Com: 0.665D-04-0.593D-03-0.158D-01 0.192D-01 0.997D+00 Coeff: -0.629D-08 0.154D-07-0.593D-06 0.944D-06-0.119D-05 0.649D-04 Coeff: 0.665D-04-0.593D-03-0.158D-01 0.192D-01 0.997D+00 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=3.72D-09 MaxDP=3.78D-08 DE=-3.41D-13 OVMax= 5.89D-08 SCF Done: E(RB+HF-LYP) = -258.784469573 A.U. after 11 cycles Convg = 0.3721D-08 -V/T = 2.5527 S**2 = 0.0000 KE= 1.666713871956D+02 PE=-7.240964738288D+02 EE= 2.217110107311D+02 Leave Link 502 at Mon Jun 2 10:21:38 2008, MaxMem= 1468006400 cpu: 4.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1132. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:39 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:21:40 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Jun 2 10:21:42 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.98544408D+00 1.90152207D+00-1.43886521D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.009988934 0.014709127 -0.009018500 2 6 0.018146111 -0.022951288 0.000496832 3 8 -0.008157177 0.008242161 0.008521668 ------------------------------------------------------------------- Cartesian Forces: Max 0.022951288 RMS 0.012740364 Leave Link 716 at Mon Jun 2 10:21:42 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023269788 RMS 0.018234932 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.32D+00 RLast= 2.51D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.16495 R2 0.01412 1.17613 A1 -0.05984 0.07080 0.20647 Eigenvalues --- 0.11970 0.24647 1.18136 RFO step: Lambda=-3.39107124D-03. Quartic linear search produced a step of 1.07263. Iteration 1 RMS(Cart)= 0.18281100 RMS(Int)= 0.03665115 Iteration 2 RMS(Cart)= 0.03088978 RMS(Int)= 0.00019551 Iteration 3 RMS(Cart)= 0.00018106 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92251 0.01903 0.23623 0.02401 0.26024 4.18275 R2 2.18523 -0.00969 -0.05417 0.02743 -0.02673 2.15850 A1 2.55506 0.02327 0.11608 0.10428 0.22036 2.77542 Item Value Threshold Converged? Maximum Force 0.023270 0.000450 NO RMS Force 0.018235 0.000300 NO Maximum Displacement 0.189279 0.001800 NO RMS Displacement 0.212006 0.001200 NO Predicted change in Energy=-3.268042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:42 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.313915 1.319717 -1.000498 2 6 0 -1.427657 -0.127077 0.420965 3 8 0 -0.800034 -1.003770 0.798035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.213418 0.000000 3 O 3.305321 1.142227 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1+) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 755.2505683 2.7132967 2.7035839 Leave Link 202 at Mon Jun 2 10:21:43 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/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. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 73.8274459289 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:21:43 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1120. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:21:44 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:21:44 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1613.87155161843 Leave Link 401 at Mon Jun 2 10:21:44 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/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. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. 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= -258.769861033217 DIIS: error= 1.33D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.769861033217 IErMin= 1 ErrMin= 1.33D-02 ErrMax= 1.33D-02 EMaxC= 1.00D-01 BMatC= 9.06D-03 BMatP= 9.06D-03 IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.71D-02 MaxDP=2.35D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -258.650652384771 Delta-E= 0.119208648446 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.65D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -258.769861033217 IErMin= 1 ErrMin= 1.33D-02 ErrMax= 1.65D-01 EMaxC= 1.00D+00 BMatC= 2.50D-01 BMatP= 9.06D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.962D+00 0.376D-01 Coeff: 0.962D+00 0.376D-01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=4.92D-03 MaxDP=5.24D-02 DE= 1.19D-01 OVMax= 5.74D-02 Cycle 3 Pass 1 IDiag 1: E= -258.790279572419 Delta-E= -0.139627187648 Rises=F Damp=F DIIS: error= 2.59D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.790279572419 IErMin= 3 ErrMin= 2.59D-03 ErrMax= 2.59D-03 EMaxC= 1.00D+00 BMatC= 1.22D-04 BMatP= 9.06D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.747D-01 0.546D-03 0.107D+01 Coeff: -0.747D-01 0.546D-03 0.107D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=5.27D-04 MaxDP=5.33D-03 DE=-1.40D-01 OVMax= 8.10D-03 Cycle 4 Pass 1 IDiag 1: E= -258.790408725625 Delta-E= -0.000129153206 Rises=F Damp=F DIIS: error= 2.00D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.790408725625 IErMin= 4 ErrMin= 2.00D-03 ErrMax= 2.00D-03 EMaxC= 1.00D+00 BMatC= 1.42D-04 BMatP= 1.22D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-01 0.263D-02 0.632D+00 0.417D+00 Coeff: -0.511D-01 0.263D-02 0.632D+00 0.417D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.63D-04 MaxDP=4.01D-03 DE=-1.29D-04 OVMax= 4.90D-03 Cycle 5 Pass 1 IDiag 1: E= -258.790501935578 Delta-E= -0.000093209953 Rises=F Damp=F DIIS: error= 9.22D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.790501935578 IErMin= 5 ErrMin= 9.22D-04 ErrMax= 9.22D-04 EMaxC= 1.00D+00 BMatC= 3.00D-05 BMatP= 1.22D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-02-0.506D-03 0.511D-01 0.306D+00 0.648D+00 Coeff: -0.501D-02-0.506D-03 0.511D-01 0.306D+00 0.648D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=8.50D-05 MaxDP=1.38D-03 DE=-9.32D-05 OVMax= 1.56D-03 Cycle 6 Pass 1 IDiag 1: E= -258.790525436445 Delta-E= -0.000023500867 Rises=F Damp=F DIIS: error= 6.99D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.790525436445 IErMin= 6 ErrMin= 6.99D-05 ErrMax= 6.99D-05 EMaxC= 1.00D+00 BMatC= 2.36D-07 BMatP= 3.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.983D-04-0.905D-04-0.516D-02 0.920D-01 0.208D+00 0.705D+00 Coeff: -0.983D-04-0.905D-04-0.516D-02 0.920D-01 0.208D+00 0.705D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=2.01D-04 DE=-2.35D-05 OVMax= 2.19D-04 Cycle 7 Pass 1 IDiag 1: E= -258.790525760528 Delta-E= -0.000000324083 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.790525760528 IErMin= 7 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D+00 BMatC= 1.01D-08 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-03 0.640D-04-0.675D-02-0.432D-02 0.240D-02 0.116D+00 Coeff-Com: 0.892D+00 Coeff: 0.465D-03 0.640D-04-0.675D-02-0.432D-02 0.240D-02 0.116D+00 Coeff: 0.892D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.98D-06 MaxDP=3.92D-05 DE=-3.24D-07 OVMax= 4.63D-05 Cycle 8 Pass 1 IDiag 1: E= -258.790525772806 Delta-E= -0.000000012278 Rises=F Damp=F DIIS: error= 7.87D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.790525772806 IErMin= 8 ErrMin= 7.87D-06 ErrMax= 7.87D-06 EMaxC= 1.00D+00 BMatC= 1.69D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-03-0.243D-05-0.262D-02-0.587D-02-0.734D-02 0.188D-01 Coeff-Com: 0.377D+00 0.619D+00 Coeff: 0.204D-03-0.243D-05-0.262D-02-0.587D-02-0.734D-02 0.188D-01 Coeff: 0.377D+00 0.619D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=9.63D-07 MaxDP=1.06D-05 DE=-1.23D-08 OVMax= 8.92D-06 Cycle 9 Pass 1 IDiag 1: E= -258.790525774531 Delta-E= -0.000000001726 Rises=F Damp=F DIIS: error= 4.21D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.790525774531 IErMin= 9 ErrMin= 4.21D-07 ErrMax= 4.21D-07 EMaxC= 1.00D+00 BMatC= 6.28D-12 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-04 0.261D-06-0.194D-03-0.456D-03-0.710D-03-0.272D-03 Coeff-Com: 0.311D-01 0.817D-01 0.889D+00 Coeff: 0.173D-04 0.261D-06-0.194D-03-0.456D-03-0.710D-03-0.272D-03 Coeff: 0.311D-01 0.817D-01 0.889D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=9.19D-08 MaxDP=6.52D-07 DE=-1.73D-09 OVMax= 1.39D-06 Cycle 10 Pass 1 IDiag 1: E= -258.790525774540 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 5.80D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.790525774540 IErMin=10 ErrMin= 5.80D-08 ErrMax= 5.80D-08 EMaxC= 1.00D+00 BMatC= 1.63D-13 BMatP= 6.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-05 0.468D-08 0.396D-04 0.919D-04 0.578D-04-0.752D-03 Coeff-Com: -0.609D-02-0.594D-02 0.127D+00 0.885D+00 Coeff: -0.280D-05 0.468D-08 0.396D-04 0.919D-04 0.578D-04-0.752D-03 Coeff: -0.609D-02-0.594D-02 0.127D+00 0.885D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=1.49D-07 DE=-8.87D-12 OVMax= 2.72D-07 Cycle 11 Pass 1 IDiag 1: E= -258.790525774541 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.16D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.790525774541 IErMin=11 ErrMin= 4.16D-09 ErrMax= 4.16D-09 EMaxC= 1.00D+00 BMatC= 7.68D-16 BMatP= 1.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-07-0.306D-08-0.923D-06-0.372D-05 0.260D-06 0.568D-04 Coeff-Com: 0.167D-03 0.260D-03-0.183D-01-0.715D-01 0.109D+01 Coeff: 0.316D-07-0.306D-08-0.923D-06-0.372D-05 0.260D-06 0.568D-04 Coeff: 0.167D-03 0.260D-03-0.183D-01-0.715D-01 0.109D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.85D-09 MaxDP=2.34D-08 DE=-4.55D-13 OVMax= 4.80D-08 SCF Done: E(RB+HF-LYP) = -258.790525775 A.U. after 11 cycles Convg = 0.1849D-08 -V/T = 2.5522 S**2 = 0.0000 KE= 1.667300530059D+02 PE=-7.182475681189D+02 EE= 2.188995434095D+02 Leave Link 502 at Mon Jun 2 10:21:46 2008, MaxMem= 1468006400 cpu: 4.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1120. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:47 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:21:47 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Jun 2 10:21:49 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.06084943D+00 2.00099567D+00-1.45920235D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.001408381 0.001221527 0.002597603 2 6 -0.007370303 0.012675801 -0.014861126 3 8 0.008778684 -0.013897328 0.012263522 ------------------------------------------------------------------- Cartesian Forces: Max 0.014861126 RMS 0.009813078 Leave Link 716 at Mon Jun 2 10:21:50 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019542092 RMS 0.013684987 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.85D+00 RLast= 3.42D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.15262 R2 -0.04244 1.33792 A1 -0.09762 0.07980 0.16971 Eigenvalues --- 0.06276 0.25212 1.34537 RFO step: Lambda=-1.25160992D-03. Quartic linear search produced a step of 0.41338. Iteration 1 RMS(Cart)= 0.12090884 RMS(Int)= 0.00689640 Iteration 2 RMS(Cart)= 0.00613919 RMS(Int)= 0.00000856 Iteration 3 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18275 -0.00031 0.10758 0.00098 0.10856 4.29132 R2 2.15850 0.01954 -0.01105 0.02013 0.00908 2.16758 A1 2.77542 0.01341 0.09109 0.05622 0.14732 2.92274 Item Value Threshold Converged? Maximum Force 0.019542 0.000450 NO RMS Force 0.013685 0.000300 NO Maximum Displacement 0.114782 0.001800 NO RMS Displacement 0.120229 0.001200 NO Predicted change in Energy=-8.199944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:50 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.348208 1.365364 -1.011504 2 6 0 -1.391426 -0.160891 0.371230 3 8 0 -0.801973 -1.015603 0.858775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.270867 0.000000 3 O 3.399674 1.147034 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1+) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 2048.3544520 2.5632016 2.5599981 Leave Link 202 at Mon Jun 2 10:21:50 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/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. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 72.3693899847 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:21:50 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1113. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:21:51 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:21:51 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1614.87608776907 Leave Link 401 at Mon Jun 2 10:21:52 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/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. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. 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= -258.782504880615 DIIS: error= 9.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.782504880615 IErMin= 1 ErrMin= 9.59D-03 ErrMax= 9.59D-03 EMaxC= 1.00D-01 BMatC= 4.12D-03 BMatP= 4.12D-03 IDIUse=3 WtCom= 9.04D-01 WtEn= 9.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.248 Goal= None Shift= 0.000 GapD= 0.248 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.19D-03 MaxDP=3.67D-02 OVMax= 3.77D-02 Cycle 2 Pass 1 IDiag 1: E= -258.791736108662 Delta-E= -0.009231228047 Rises=F Damp=F DIIS: error= 2.00D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.791736108662 IErMin= 2 ErrMin= 2.00D-03 ErrMax= 2.00D-03 EMaxC= 1.00D-01 BMatC= 7.84D-05 BMatP= 4.12D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02 Coeff-Com: -0.767D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.751D-01 0.108D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=4.19D-04 MaxDP=5.04D-03 DE=-9.23D-03 OVMax= 5.11D-03 Cycle 3 Pass 1 IDiag 1: E= -258.791788997962 Delta-E= -0.000052889300 Rises=F Damp=F DIIS: error= 1.60D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.791788997962 IErMin= 3 ErrMin= 1.60D-03 ErrMax= 1.60D-03 EMaxC= 1.00D-01 BMatC= 9.62D-05 BMatP= 7.84D-05 IDIUse=3 WtCom= 2.00D-01 WtEn= 8.00D-01 Coeff-Com: -0.511D-01 0.628D+00 0.423D+00 Coeff-En: 0.000D+00 0.261D+00 0.739D+00 Coeff: -0.102D-01 0.335D+00 0.676D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=3.77D-04 MaxDP=4.94D-03 DE=-5.29D-05 OVMax= 6.80D-03 Cycle 4 Pass 1 IDiag 1: E= -258.791723827468 Delta-E= 0.000065170494 Rises=F Damp=F DIIS: error= 2.44D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -258.791788997962 IErMin= 3 ErrMin= 1.60D-03 ErrMax= 2.44D-03 EMaxC= 1.00D-01 BMatC= 1.93D-04 BMatP= 7.84D-05 IDIUse=3 WtCom= 1.68D-01 WtEn= 8.32D-01 Coeff-Com: -0.207D-01 0.218D+00 0.507D+00 0.295D+00 Coeff-En: 0.000D+00 0.000D+00 0.602D+00 0.398D+00 Coeff: -0.349D-02 0.368D-01 0.586D+00 0.381D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=3.25D-03 DE= 6.52D-05 OVMax= 4.17D-03 Cycle 5 Pass 1 IDiag 1: E= -258.791871868013 Delta-E= -0.000148040545 Rises=F Damp=F DIIS: error= 3.78D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.791871868013 IErMin= 5 ErrMin= 3.78D-04 ErrMax= 3.78D-04 EMaxC= 1.00D-01 BMatC= 5.00D-06 BMatP= 7.84D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03 Coeff-Com: -0.219D-02 0.818D-02 0.303D+00 0.211D+00 0.480D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.218D-02 0.814D-02 0.302D+00 0.210D+00 0.482D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=5.12D-05 MaxDP=5.27D-04 DE=-1.48D-04 OVMax= 5.36D-04 Cycle 6 Pass 1 IDiag 1: E= -258.791876935525 Delta-E= -0.000005067512 Rises=F Damp=F DIIS: error= 3.00D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.791876935525 IErMin= 6 ErrMin= 3.00D-05 ErrMax= 3.00D-05 EMaxC= 1.00D-01 BMatC= 4.21D-08 BMatP= 5.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D-03-0.103D-01 0.796D-01 0.560D-01 0.171D+00 0.703D+00 Coeff: 0.469D-03-0.103D-01 0.796D-01 0.560D-01 0.171D+00 0.703D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=6.38D-06 MaxDP=6.78D-05 DE=-5.07D-06 OVMax= 7.92D-05 Cycle 7 Pass 1 IDiag 1: E= -258.791876984922 Delta-E= -0.000000049397 Rises=F Damp=F DIIS: error= 3.54D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.791876984922 IErMin= 7 ErrMin= 3.54D-06 ErrMax= 3.54D-06 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 4.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-03-0.382D-02-0.868D-02-0.507D-02-0.336D-02 0.138D+00 Coeff-Com: 0.883D+00 Coeff: 0.318D-03-0.382D-02-0.868D-02-0.507D-02-0.336D-02 0.138D+00 Coeff: 0.883D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=1.31D-05 DE=-4.94D-08 OVMax= 1.54D-05 Cycle 8 Pass 1 IDiag 1: E= -258.791876986591 Delta-E= -0.000000001668 Rises=F Damp=F DIIS: error= 5.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.791876986591 IErMin= 8 ErrMin= 5.35D-07 ErrMax= 5.35D-07 EMaxC= 1.00D-01 BMatC= 6.55D-12 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.533D-04-0.587D-03-0.183D-02-0.115D-02-0.141D-02 0.186D-01 Coeff-Com: 0.156D+00 0.830D+00 Coeff: 0.533D-04-0.587D-03-0.183D-02-0.115D-02-0.141D-02 0.186D-01 Coeff: 0.156D+00 0.830D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=1.06D-06 DE=-1.67D-09 OVMax= 2.21D-06 Cycle 9 Pass 1 IDiag 1: E= -258.791876986605 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.68D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.791876986605 IErMin= 9 ErrMin= 3.68D-08 ErrMax= 3.68D-08 EMaxC= 1.00D-01 BMatC= 7.64D-14 BMatP= 6.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-05 0.580D-04 0.134D-03 0.690D-04 0.249D-04-0.285D-02 Coeff-Com: -0.150D-01 0.249D-01 0.993D+00 Coeff: -0.462D-05 0.580D-04 0.134D-03 0.690D-04 0.249D-04-0.285D-02 Coeff: -0.150D-01 0.249D-01 0.993D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=1.83D-07 DE=-1.40D-11 OVMax= 3.43D-07 Cycle 10 Pass 1 IDiag 1: E= -258.791876986605 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.98D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -258.791876986605 IErMin=10 ErrMin= 3.98D-09 ErrMax= 3.98D-09 EMaxC= 1.00D-01 BMatC= 3.60D-16 BMatP= 7.64D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-06-0.369D-05-0.114D-04-0.465D-05-0.708D-06 0.247D-03 Coeff-Com: 0.125D-02-0.551D-02-0.129D+00 0.113D+01 Coeff: 0.270D-06-0.369D-05-0.114D-04-0.465D-05-0.708D-06 0.247D-03 Coeff: 0.125D-02-0.551D-02-0.129D+00 0.113D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.57D-09 MaxDP=2.35D-08 DE= 1.14D-13 OVMax= 4.54D-08 SCF Done: E(RB+HF-LYP) = -258.791876987 A.U. after 10 cycles Convg = 0.1565D-08 -V/T = 2.5523 S**2 = 0.0000 KE= 1.667143037292D+02 PE=-7.154424757443D+02 EE= 2.175669050439D+02 Leave Link 502 at Mon Jun 2 10:21:54 2008, MaxMem= 1468006400 cpu: 4.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1113. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:55 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:21:55 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Jun 2 10:21:57 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.11053191D+00 2.06731698D+00-1.47594162D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.001339072 -0.002673848 0.004457294 2 6 -0.004017694 0.007554689 -0.010920114 3 8 0.002678622 -0.004880840 0.006462820 ------------------------------------------------------------------- Cartesian Forces: Max 0.010920114 RMS 0.005715863 Leave Link 716 at Mon Jun 2 10:21:57 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007763121 RMS 0.006932073 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Trust test= 1.65D+00 RLast= 1.83D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.17847 R2 -0.03855 1.30634 A1 -0.09677 0.02782 0.10888 Eigenvalues --- 0.04084 0.24438 1.30847 RFO step: Lambda=-3.15817069D-04. Quartic linear search produced a step of 0.52903. Iteration 1 RMS(Cart)= 0.07109688 RMS(Int)= 0.00334995 Iteration 2 RMS(Cart)= 0.00306832 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29132 -0.00508 0.05743 -0.02760 0.02983 4.32115 R2 2.16758 0.00776 0.00481 -0.00010 0.00470 2.17228 A1 2.92274 0.00762 0.07793 0.02293 0.10087 3.02361 Item Value Threshold Converged? Maximum Force 0.007763 0.000450 NO RMS Force 0.006932 0.000300 NO Maximum Displacement 0.073249 0.001800 NO RMS Displacement 0.070925 0.001200 NO Predicted change in Energy=-2.897091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:58 2008, MaxMem= 1468006400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.363057 1.383062 -1.007468 2 6 0 -1.368627 -0.180414 0.332468 3 8 0 -0.809923 -1.013778 0.893501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.286652 0.000000 3 O 3.430853 1.149523 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1+) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 6966.3184275 2.5176675 2.5167579 Leave Link 202 at Mon Jun 2 10:21:58 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/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. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 71.9230437876 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:21:58 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1110. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:21:59 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:21:59 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1615.16919793536 Leave Link 401 at Mon Jun 2 10:22:00 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/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. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. 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= -258.787948706077 DIIS: error= 6.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.787948706077 IErMin= 1 ErrMin= 6.99D-03 ErrMax= 6.99D-03 EMaxC= 1.00D-01 BMatC= 1.91D-03 BMatP= 1.91D-03 IDIUse=3 WtCom= 9.30D-01 WtEn= 6.99D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.247 Goal= None Shift= 0.000 GapD= 0.247 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.16D-03 MaxDP=2.84D-02 OVMax= 2.47D-02 Cycle 2 Pass 1 IDiag 1: E= -258.792264752305 Delta-E= -0.004316046228 Rises=F Damp=F DIIS: error= 1.44D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.792264752305 IErMin= 2 ErrMin= 1.44D-03 ErrMax= 1.44D-03 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 1.91D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: -0.844D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.832D-01 0.108D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=2.24D-04 MaxDP=2.48D-03 DE=-4.32D-03 OVMax= 3.60D-03 Cycle 3 Pass 1 IDiag 1: E= -258.792313378050 Delta-E= -0.000048625745 Rises=F Damp=F DIIS: error= 4.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.792313378050 IErMin= 3 ErrMin= 4.48D-04 ErrMax= 4.48D-04 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 2.95D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.48D-03 Coeff-Com: -0.383D-01 0.438D+00 0.600D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.381D-01 0.436D+00 0.602D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=9.74D-05 MaxDP=1.54D-03 DE=-4.86D-05 OVMax= 1.74D-03 Cycle 4 Pass 1 IDiag 1: E= -258.792312774314 Delta-E= 0.000000603736 Rises=F Damp=F DIIS: error= 5.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -258.792313378050 IErMin= 3 ErrMin= 4.48D-04 ErrMax= 5.92D-04 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 1.01D-05 IDIUse=3 WtCom= 2.91D-01 WtEn= 7.09D-01 Coeff-Com: -0.954D-02 0.968D-01 0.499D+00 0.414D+00 Coeff-En: 0.000D+00 0.000D+00 0.513D+00 0.487D+00 Coeff: -0.278D-02 0.282D-01 0.509D+00 0.466D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=6.27D-05 MaxDP=9.48D-04 DE= 6.04D-07 OVMax= 1.22D-03 Cycle 5 Pass 1 IDiag 1: E= -258.792321335875 Delta-E= -0.000008561561 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.792321335875 IErMin= 5 ErrMin= 1.38D-04 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 8.26D-07 BMatP= 1.01D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.130D-02 0.664D-02 0.234D+00 0.284D+00 0.477D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.711D-01 0.929D+00 Coeff: -0.130D-02 0.663D-02 0.233D+00 0.283D+00 0.478D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=2.09D-04 DE=-8.56D-06 OVMax= 2.38D-04 Cycle 6 Pass 1 IDiag 1: E= -258.792322128881 Delta-E= -0.000000793006 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.792322128881 IErMin= 6 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 8.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-03-0.890D-02 0.370D-01 0.651D-01 0.159D+00 0.747D+00 Coeff: 0.572D-03-0.890D-02 0.370D-01 0.651D-01 0.159D+00 0.747D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=2.81D-05 DE=-7.93D-07 OVMax= 3.14D-05 Cycle 7 Pass 1 IDiag 1: E= -258.792322140076 Delta-E= -0.000000011196 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.792322140076 IErMin= 7 ErrMin= 2.92D-06 ErrMax= 2.92D-06 EMaxC= 1.00D-01 BMatC= 6.27D-10 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-03-0.405D-02-0.777D-02-0.368D-02 0.133D-01 0.232D+00 Coeff-Com: 0.770D+00 Coeff: 0.326D-03-0.405D-02-0.777D-02-0.368D-02 0.133D-01 0.232D+00 Coeff: 0.770D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=8.64D-07 MaxDP=9.03D-06 DE=-1.12D-08 OVMax= 1.13D-05 Cycle 8 Pass 1 IDiag 1: E= -258.792322140893 Delta-E= -0.000000000817 Rises=F Damp=F DIIS: error= 4.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.792322140893 IErMin= 8 ErrMin= 4.23D-07 ErrMax= 4.23D-07 EMaxC= 1.00D-01 BMatC= 5.19D-12 BMatP= 6.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D-04-0.716D-03-0.197D-02-0.137D-02 0.580D-03 0.373D-01 Coeff-Com: 0.164D+00 0.802D+00 Coeff: 0.613D-04-0.716D-03-0.197D-02-0.137D-02 0.580D-03 0.373D-01 Coeff: 0.164D+00 0.802D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=9.38D-08 MaxDP=1.03D-06 DE=-8.17D-10 OVMax= 1.63D-06 Cycle 9 Pass 1 IDiag 1: E= -258.792322140903 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.25D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.792322140903 IErMin= 9 ErrMin= 2.25D-08 ErrMax= 2.25D-08 EMaxC= 1.00D-01 BMatC= 2.17D-14 BMatP= 5.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-05 0.628D-04 0.139D-03 0.725D-04-0.261D-03-0.438D-02 Coeff-Com: -0.138D-01-0.107D-02 0.102D+01 Coeff: -0.490D-05 0.628D-04 0.139D-03 0.725D-04-0.261D-03-0.438D-02 Coeff: -0.138D-01-0.107D-02 0.102D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.34D-07 DE=-9.61D-12 OVMax= 2.52D-07 Cycle 10 Pass 1 IDiag 1: E= -258.792322140903 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.60D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.792322140903 IErMin=10 ErrMin= 2.60D-09 ErrMax= 2.60D-09 EMaxC= 1.00D-01 BMatC= 1.34D-16 BMatP= 2.17D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-06-0.416D-05-0.115D-04-0.813D-05 0.270D-04 0.385D-03 Coeff-Com: 0.121D-02-0.198D-02-0.137D+00 0.114D+01 Coeff: 0.301D-06-0.416D-05-0.115D-04-0.813D-05 0.270D-04 0.385D-03 Coeff: 0.121D-02-0.198D-02-0.137D+00 0.114D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.06D-09 MaxDP=1.65D-08 DE=-1.14D-13 OVMax= 3.18D-08 SCF Done: E(RB+HF-LYP) = -258.792322141 A.U. after 10 cycles Convg = 0.1055D-08 -V/T = 2.5524 S**2 = 0.0000 KE= 1.667048276139D+02 PE=-7.145781658051D+02 EE= 2.171579722628D+02 Leave Link 502 at Mon Jun 2 10:22:01 2008, MaxMem= 1468006400 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1110. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:22:02 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:22:03 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Jun 2 10:22:04 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.13198763D+00 2.09362992D+00-1.47327465D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.002227486 -0.003775186 0.004312943 2 6 -0.002367924 0.004539978 -0.006845117 3 8 0.000140438 -0.000764792 0.002532174 ------------------------------------------------------------------- Cartesian Forces: Max 0.006845117 RMS 0.003619482 Leave Link 716 at Mon Jun 2 10:22:05 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006077417 RMS 0.004362754 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Trust test= 1.54D+00 RLast= 1.05D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.17828 R2 0.03519 1.31074 A1 -0.04444 -0.01299 0.04880 Eigenvalues --- 0.03501 0.19081 1.31200 RFO step: Lambda=-2.52095918D-04. Quartic linear search produced a step of 0.60337. Iteration 1 RMS(Cart)= 0.04787686 RMS(Int)= 0.00169633 Iteration 2 RMS(Cart)= 0.00157232 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32115 -0.00608 0.01800 -0.03467 -0.01667 4.30448 R2 2.17228 0.00186 0.00284 -0.00026 0.00257 2.17486 A1 3.02361 0.00409 0.06086 0.01025 0.07111 3.09472 Item Value Threshold Converged? Maximum Force 0.006077 0.000450 NO RMS Force 0.004363 0.000300 NO Maximum Displacement 0.058357 0.001800 NO RMS Displacement 0.047919 0.001200 NO Predicted change in Energy=-1.954807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:22:05 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.366703 1.384916 -0.995865 2 6 0 -1.354937 -0.190351 0.301587 3 8 0 -0.819966 -1.005695 0.912779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.277832 0.000000 3 O 3.427877 1.150885 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1+) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 44073.5958702 2.5249128 2.5247682 Leave Link 202 at Mon Jun 2 10:22:05 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/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. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 72.0193989711 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:22:06 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1111. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:22:06 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:22:07 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1615.07830375312 Leave Link 401 at Mon Jun 2 10:22:07 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/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. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. 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= -258.790449164457 DIIS: error= 5.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.790449164457 IErMin= 1 ErrMin= 5.11D-03 ErrMax= 5.11D-03 EMaxC= 1.00D-01 BMatC= 9.45D-04 BMatP= 9.45D-04 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.248 Goal= None Shift= 0.000 GapD= 0.248 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.53D-03 MaxDP=2.11D-02 OVMax= 1.77D-02 Cycle 2 Pass 1 IDiag 1: E= -258.792589869231 Delta-E= -0.002140704774 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.792589869231 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 2.44D-05 BMatP= 9.45D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: -0.663D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.656D-01 0.107D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=2.37D-04 MaxDP=3.85D-03 DE=-2.14D-03 OVMax= 3.84D-03 Cycle 3 Pass 1 IDiag 1: E= -258.792548831635 Delta-E= 0.000041037596 Rises=F Damp=F DIIS: error= 1.74D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.792589869231 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 1.74D-03 EMaxC= 1.00D-01 BMatC= 9.88D-05 BMatP= 2.44D-05 IDIUse=3 WtCom= 1.94D-01 WtEn= 8.06D-01 Coeff-Com: -0.650D-01 0.763D+00 0.302D+00 Coeff-En: 0.000D+00 0.712D+00 0.288D+00 Coeff: -0.126D-01 0.722D+00 0.291D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=2.56D-03 DE= 4.10D-05 OVMax= 3.31D-03 Cycle 4 Pass 1 IDiag 1: E= -258.792623725098 Delta-E= -0.000074893463 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.792623725098 IErMin= 4 ErrMin= 2.54D-04 ErrMax= 2.54D-04 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 2.44D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: -0.701D-02 0.266D-01 0.134D+00 0.847D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.699D-02 0.265D-01 0.133D+00 0.847D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=4.49D-04 DE=-7.49D-05 OVMax= 4.45D-04 Cycle 5 Pass 1 IDiag 1: E= -258.792625670678 Delta-E= -0.000001945580 Rises=F Damp=F DIIS: error= 5.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.792625670678 IErMin= 5 ErrMin= 5.08D-05 ErrMax= 5.08D-05 EMaxC= 1.00D-01 BMatC= 8.40D-08 BMatP= 2.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.972D-03-0.148D-01 0.493D-01 0.391D+00 0.576D+00 Coeff: -0.972D-03-0.148D-01 0.493D-01 0.391D+00 0.576D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=7.45D-06 MaxDP=8.51D-05 DE=-1.95D-06 OVMax= 6.24D-05 Cycle 6 Pass 1 IDiag 1: E= -258.792625753215 Delta-E= -0.000000082537 Rises=F Damp=F DIIS: error= 8.70D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.792625753215 IErMin= 6 ErrMin= 8.70D-06 ErrMax= 8.70D-06 EMaxC= 1.00D-01 BMatC= 3.39D-09 BMatP= 8.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.738D-03-0.106D-01-0.275D-02 0.151D-01 0.169D+00 0.829D+00 Coeff: 0.738D-03-0.106D-01-0.275D-02 0.151D-01 0.169D+00 0.829D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.69D-05 DE=-8.25D-08 OVMax= 2.63D-05 Cycle 7 Pass 1 IDiag 1: E= -258.792625757463 Delta-E= -0.000000004248 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.792625757463 IErMin= 7 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 3.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-03-0.278D-02-0.247D-02-0.100D-01 0.264D-01 0.244D+00 Coeff-Com: 0.745D+00 Coeff: 0.270D-03-0.278D-02-0.247D-02-0.100D-01 0.264D-01 0.244D+00 Coeff: 0.745D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=4.14D-07 MaxDP=4.95D-06 DE=-4.25D-09 OVMax= 5.80D-06 Cycle 8 Pass 1 IDiag 1: E= -258.792625757638 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.792625757638 IErMin= 8 ErrMin= 2.39D-07 ErrMax= 2.39D-07 EMaxC= 1.00D-01 BMatC= 4.28D-12 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.618D-04-0.569D-03-0.678D-03-0.303D-02 0.368D-02 0.495D-01 Coeff-Com: 0.229D+00 0.722D+00 Coeff: 0.618D-04-0.569D-03-0.678D-03-0.303D-02 0.368D-02 0.495D-01 Coeff: 0.229D+00 0.722D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=7.06D-08 MaxDP=8.85D-07 DE=-1.76D-10 OVMax= 9.62D-07 Cycle 9 Pass 1 IDiag 1: E= -258.792625757645 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.792625757645 IErMin= 9 ErrMin= 1.35D-08 ErrMax= 1.35D-08 EMaxC= 1.00D-01 BMatC= 1.29D-14 BMatP= 4.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-05 0.522D-04 0.511D-04 0.216D-03-0.634D-03-0.569D-02 Coeff-Com: -0.152D-01 0.108D-01 0.101D+01 Coeff: -0.497D-05 0.522D-04 0.511D-04 0.216D-03-0.634D-03-0.569D-02 Coeff: -0.152D-01 0.108D-01 0.101D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=7.37D-09 MaxDP=9.28D-08 DE=-6.71D-12 OVMax= 1.78D-07 SCF Done: E(RB+HF-LYP) = -258.792625758 A.U. after 9 cycles Convg = 0.7371D-08 -V/T = 2.5525 S**2 = 0.0000 KE= 1.666964171594D+02 PE=-7.147542532713D+02 EE= 2.172458113832D+02 Leave Link 502 at Mon Jun 2 10:22:08 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1111. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:22:09 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:22:10 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Jun 2 10:22:12 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.13670777D+00 2.09613793D+00-1.45872477D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.002364934 -0.003779326 0.003571565 2 6 -0.001368208 0.002488572 -0.003435036 3 8 -0.000996726 0.001290754 -0.000136530 ------------------------------------------------------------------- Cartesian Forces: Max 0.003779326 RMS 0.002475994 Leave Link 716 at Mon Jun 2 10:22:12 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005698354 RMS 0.003528992 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 Trust test= 1.55D+00 RLast= 7.31D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.11038 R2 0.07539 1.37614 A1 0.01781 0.01440 0.03767 Eigenvalues --- 0.03353 0.10987 1.38079 RFO step: Lambda=-2.53750068D-04. Quartic linear search produced a step of 1.10449. Iteration 1 RMS(Cart)= 0.05658362 RMS(Int)= 0.03018848 Iteration 2 RMS(Cart)= 0.03485326 RMS(Int)= 0.03003894 Iteration 3 RMS(Cart)= 0.03468990 RMS(Int)= 0.03002370 Iteration 4 RMS(Cart)= 0.03467232 RMS(Int)= 0.03002355 Iteration 5 RMS(Cart)= 0.03467215 RMS(Int)= 0.03002354 Iteration 6 RMS(Cart)= 0.03467213 RMS(Int)= 0.03002353 Iteration 7 RMS(Cart)= 0.03467213 RMS(Int)= 0.03002353 Iteration 8 RMS(Cart)= 0.03467213 RMS(Int)= 0.03002353 Iteration 9 RMS(Cart)= 0.03467213 RMS(Int)= 0.03002353 Iteration 10 RMS(Cart)= 0.03467213 RMS(Int)= 0.03002353 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.03002353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30448 -0.00570 -0.01841 -0.04593 -0.06385 4.24063 R2 2.17486 -0.00145 0.00284 -0.00114 0.00318 2.17804 A1 3.09472 0.00167 0.07854 -0.00568 0.02088 3.11560 Item Value Threshold Converged? Maximum Force 0.005698 0.000450 NO RMS Force 0.003529 0.000300 NO Maximum Displacement 0.028499 0.001800 NO RMS Displacement 0.032276 0.001200 NO Predicted change in Energy=-1.920088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:22:12 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.358460 1.371053 -0.980914 2 6 0 -1.355716 -0.185831 0.286506 3 8 0 -0.827431 -0.996352 0.912910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.244045 0.000000 3 O 3.396355 1.152567 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1+) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 144098.4621764 2.5785845 2.5785384 Leave Link 202 at Mon Jun 2 10:22:12 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/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. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 72.6037222990 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:22:13 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1112. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:22:13 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:22:14 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1614.62294910131 Leave Link 401 at Mon Jun 2 10:22:14 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/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. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. 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= -258.792677409142 DIIS: error= 1.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.792677409142 IErMin= 1 ErrMin= 1.53D-03 ErrMax= 1.53D-03 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 1.17D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.249 Goal= None Shift= 0.000 GapD= 0.249 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.26D-04 MaxDP=6.11D-03 OVMax= 6.68D-03 Cycle 2 Pass 1 IDiag 1: E= -258.792904130297 Delta-E= -0.000226721155 Rises=F Damp=F DIIS: error= 1.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.792904130297 IErMin= 2 ErrMin= 1.19D-03 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 4.94D-05 BMatP= 1.17D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: 0.317D+00 0.683D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.313D+00 0.687D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=2.62D-04 MaxDP=3.89D-03 DE=-2.27D-04 OVMax= 5.16D-03 Cycle 3 Pass 1 IDiag 1: E= -258.792852859423 Delta-E= 0.000051270873 Rises=F Damp=F DIIS: error= 1.90D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.792904130297 IErMin= 2 ErrMin= 1.19D-03 ErrMax= 1.90D-03 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 4.94D-05 IDIUse=3 WtCom= 1.87D-01 WtEn= 8.13D-01 Coeff-Com: -0.491D-01 0.634D+00 0.416D+00 Coeff-En: 0.000D+00 0.642D+00 0.358D+00 Coeff: -0.917D-02 0.640D+00 0.369D+00 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=2.29D-03 DE= 5.13D-05 OVMax= 2.91D-03 Cycle 4 Pass 1 IDiag 1: E= -258.792944024627 Delta-E= -0.000091165203 Rises=F Damp=F DIIS: error= 2.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.792944024627 IErMin= 4 ErrMin= 2.00D-04 ErrMax= 2.00D-04 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 4.94D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 Coeff-Com: -0.320D-01 0.312D+00 0.154D+00 0.567D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.319D-01 0.311D+00 0.153D+00 0.567D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=2.93D-04 DE=-9.12D-05 OVMax= 2.87D-04 Cycle 5 Pass 1 IDiag 1: E= -258.792945738005 Delta-E= -0.000001713378 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.792945738005 IErMin= 5 ErrMin= 2.67D-05 ErrMax= 2.67D-05 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 1.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.241D-02-0.102D-01 0.120D+00 0.889D+00 Coeff: -0.118D-02 0.241D-02-0.102D-01 0.120D+00 0.889D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=3.93D-06 MaxDP=3.67D-05 DE=-1.71D-06 OVMax= 5.97D-05 Cycle 6 Pass 1 IDiag 1: E= -258.792945759010 Delta-E= -0.000000021005 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.792945759010 IErMin= 6 ErrMin= 2.59D-06 ErrMax= 2.59D-06 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-03-0.712D-02-0.557D-02 0.896D-02 0.144D+00 0.859D+00 Coeff: 0.544D-03-0.712D-02-0.557D-02 0.896D-02 0.144D+00 0.859D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=7.18D-07 MaxDP=6.28D-06 DE=-2.10D-08 OVMax= 1.08D-05 Cycle 7 Pass 1 IDiag 1: E= -258.792945759387 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 6.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.792945759387 IErMin= 7 ErrMin= 6.07D-07 ErrMax= 6.07D-07 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 2.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-03-0.267D-02-0.150D-02-0.451D-02-0.765D-02 0.247D+00 Coeff-Com: 0.769D+00 Coeff: 0.246D-03-0.267D-02-0.150D-02-0.451D-02-0.765D-02 0.247D+00 Coeff: 0.769D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=2.69D-06 DE=-3.77D-10 OVMax= 2.07D-06 Cycle 8 Pass 1 IDiag 1: E= -258.792945759426 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 8.61D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.792945759426 IErMin= 8 ErrMin= 8.61D-08 ErrMax= 8.61D-08 EMaxC= 1.00D-01 BMatC= 3.73D-13 BMatP= 2.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-04-0.322D-03-0.145D-03-0.947D-03-0.409D-02 0.250D-01 Coeff-Com: 0.158D+00 0.823D+00 Coeff: 0.355D-04-0.322D-03-0.145D-03-0.947D-03-0.409D-02 0.250D-01 Coeff: 0.158D+00 0.823D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=2.50D-07 DE=-3.89D-11 OVMax= 4.51D-07 Cycle 9 Pass 1 IDiag 1: E= -258.792945759427 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.00D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.792945759427 IErMin= 9 ErrMin= 1.00D-08 ErrMax= 1.00D-08 EMaxC= 1.00D-01 BMatC= 3.41D-15 BMatP= 3.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-05 0.440D-04 0.290D-04 0.384D-04-0.125D-04-0.541D-02 Coeff-Com: -0.102D-01 0.508D-01 0.965D+00 Coeff: -0.352D-05 0.440D-04 0.290D-04 0.384D-04-0.125D-04-0.541D-02 Coeff: -0.102D-01 0.508D-01 0.965D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=3.22D-09 MaxDP=2.78D-08 DE=-7.96D-13 OVMax= 5.56D-08 SCF Done: E(RB+HF-LYP) = -258.792945759 A.U. after 9 cycles Convg = 0.3221D-08 -V/T = 2.5526 S**2 = 0.0000 KE= 1.666820846991D+02 PE=-7.158573664680D+02 EE= 2.177786137105D+02 Leave Link 502 at Mon Jun 2 10:22:15 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1112. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:22:18 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:22:19 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Jun 2 10:22:20 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.12544875D+00 2.07733622D+00-1.43886910D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.001567078 -0.002479079 0.002308536 2 6 0.001186722 -0.001616642 0.000379095 3 8 -0.002753801 0.004095721 -0.002687631 ------------------------------------------------------------------- Cartesian Forces: Max 0.004095721 RMS 0.002349425 Leave Link 716 at Mon Jun 2 10:22:21 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005603346 RMS 0.003924915 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 1.67D+00 RLast= 6.73D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.03608 R2 0.03644 1.57301 A1 0.01021 0.07083 0.05371 Eigenvalues --- 0.03139 0.05421 1.57718 RFO step: Lambda=-8.10538853D-05. Quartic linear search produced a step of 1.23889. Iteration 1 RMS(Cart)= 0.04904304 RMS(Int)= 0.01068049 Iteration 2 RMS(Cart)= 0.01224560 RMS(Int)= 0.01052953 Iteration 3 RMS(Cart)= 0.01207462 RMS(Int)= 0.01052768 Iteration 4 RMS(Cart)= 0.01207250 RMS(Int)= 0.01052766 Iteration 5 RMS(Cart)= 0.01207247 RMS(Int)= 0.01052766 Iteration 6 RMS(Cart)= 0.01207247 RMS(Int)= 0.01052766 Iteration 7 RMS(Cart)= 0.01207247 RMS(Int)= 0.01052766 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.01052766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24063 -0.00372 -0.07910 -0.01145 -0.09049 4.15014 R2 2.17804 -0.00560 0.00394 -0.00701 -0.00289 2.17515 A1 3.11560 0.00097 0.02587 0.00924 0.01688 3.13248 Item Value Threshold Converged? Maximum Force 0.005603 0.000450 NO RMS Force 0.003925 0.000300 NO Maximum Displacement 0.043235 0.001800 NO RMS Displacement 0.049137 0.001200 NO Predicted change in Energy=-2.172120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:22:21 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.346526 1.350692 -0.958035 2 6 0 -1.355029 -0.181359 0.263798 3 8 0 -0.840052 -0.980462 0.912738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.196161 0.000000 3 O 3.347168 1.151038 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1+) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):1187097.8981760 2.6632160 2.6632100 Leave Link 202 at Mon Jun 2 10:22:21 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/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. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 73.5671457458 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:22:22 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1118. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:22:22 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:22:22 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1613.93391492326 Leave Link 401 at Mon Jun 2 10:22:23 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/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. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. 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= -258.792451152478 DIIS: error= 2.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.792451152478 IErMin= 1 ErrMin= 2.51D-03 ErrMax= 2.51D-03 EMaxC= 1.00D-01 BMatC= 3.04D-04 BMatP= 3.04D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.253 Goal= None Shift= 0.000 GapD= 0.253 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.87D-04 MaxDP=1.00D-02 OVMax= 1.06D-02 Cycle 2 Pass 1 IDiag 1: E= -258.793076894750 Delta-E= -0.000625742271 Rises=F Damp=F DIIS: error= 1.40D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.793076894750 IErMin= 2 ErrMin= 1.40D-03 ErrMax= 1.40D-03 EMaxC= 1.00D-01 BMatC= 7.40D-05 BMatP= 3.04D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: 0.204D+00 0.796D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.201D+00 0.799D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.82D-04 MaxDP=5.08D-03 DE=-6.26D-04 OVMax= 7.13D-03 Cycle 3 Pass 1 IDiag 1: E= -258.792939601958 Delta-E= 0.000137292792 Rises=F Damp=F DIIS: error= 2.80D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.793076894750 IErMin= 2 ErrMin= 1.40D-03 ErrMax= 2.80D-03 EMaxC= 1.00D-01 BMatC= 2.60D-04 BMatP= 7.40D-05 IDIUse=3 WtCom= 1.59D-01 WtEn= 8.41D-01 Coeff-Com: -0.397D-01 0.679D+00 0.360D+00 Coeff-En: 0.000D+00 0.699D+00 0.301D+00 Coeff: -0.631D-02 0.696D+00 0.310D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=3.35D-03 DE= 1.37D-04 OVMax= 4.25D-03 Cycle 4 Pass 1 IDiag 1: E= -258.793140232914 Delta-E= -0.000200630956 Rises=F Damp=F DIIS: error= 3.25D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.793140232914 IErMin= 4 ErrMin= 3.25D-04 ErrMax= 3.25D-04 EMaxC= 1.00D-01 BMatC= 5.39D-06 BMatP= 7.40D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.25D-03 Coeff-Com: -0.312D-01 0.331D+00 0.113D+00 0.587D+00 Coeff-En: 0.000D+00 0.871D-02 0.000D+00 0.991D+00 Coeff: -0.311D-01 0.330D+00 0.112D+00 0.589D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.34D-05 MaxDP=5.05D-04 DE=-2.01D-04 OVMax= 5.42D-04 Cycle 5 Pass 1 IDiag 1: E= -258.793145629051 Delta-E= -0.000005396138 Rises=F Damp=F DIIS: error= 5.82D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.793145629051 IErMin= 5 ErrMin= 5.82D-05 ErrMax= 5.82D-05 EMaxC= 1.00D-01 BMatC= 9.39D-08 BMatP= 5.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-02 0.422D-01 0.101D-03 0.183D+00 0.781D+00 Coeff: -0.580D-02 0.422D-01 0.101D-03 0.183D+00 0.781D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=8.83D-06 MaxDP=9.36D-05 DE=-5.40D-06 OVMax= 1.02D-04 Cycle 6 Pass 1 IDiag 1: E= -258.793145720542 Delta-E= -0.000000091491 Rises=F Damp=F DIIS: error= 8.36D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.793145720542 IErMin= 6 ErrMin= 8.36D-06 ErrMax= 8.36D-06 EMaxC= 1.00D-01 BMatC= 5.45D-09 BMatP= 9.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-03-0.761D-02-0.665D-02 0.245D-01 0.259D+00 0.731D+00 Coeff: 0.437D-03-0.761D-02-0.665D-02 0.245D-01 0.259D+00 0.731D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=2.76D-05 DE=-9.15D-08 OVMax= 4.08D-05 Cycle 7 Pass 1 IDiag 1: E= -258.793145728021 Delta-E= -0.000000007479 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.793145728021 IErMin= 7 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 5.49D-11 BMatP= 5.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-03-0.320D-02-0.102D-02-0.619D-02-0.941D-02 0.661D-01 Coeff-Com: 0.953D+00 Coeff: 0.280D-03-0.320D-02-0.102D-02-0.619D-02-0.941D-02 0.661D-01 Coeff: 0.953D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=4.13D-06 DE=-7.48D-09 OVMax= 3.96D-06 Cycle 8 Pass 1 IDiag 1: E= -258.793145728118 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.793145728118 IErMin= 8 ErrMin= 1.57D-07 ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 4.45D-13 BMatP= 5.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-04-0.357D-03-0.784D-04-0.105D-02-0.331D-02 0.262D-02 Coeff-Com: 0.131D+00 0.871D+00 Coeff: 0.364D-04-0.357D-03-0.784D-04-0.105D-02-0.331D-02 0.262D-02 Coeff: 0.131D+00 0.871D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.63D-08 MaxDP=3.29D-07 DE=-9.70D-11 OVMax= 7.18D-07 Cycle 9 Pass 1 IDiag 1: E= -258.793145728119 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.67D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.793145728119 IErMin= 9 ErrMin= 1.67D-08 ErrMax= 1.67D-08 EMaxC= 1.00D-01 BMatC= 8.38D-15 BMatP= 4.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-05 0.495D-04 0.184D-04 0.660D-04 0.415D-04-0.160D-02 Coeff-Com: -0.159D-01 0.596D-01 0.958D+00 Coeff: -0.376D-05 0.495D-04 0.184D-04 0.660D-04 0.415D-04-0.160D-02 Coeff: -0.159D-01 0.596D-01 0.958D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.18D-09 MaxDP=4.31D-08 DE=-1.02D-12 OVMax= 8.87D-08 SCF Done: E(RB+HF-LYP) = -258.793145728 A.U. after 9 cycles Convg = 0.5182D-08 -V/T = 2.5526 S**2 = 0.0000 KE= 1.666787718477D+02 PE=-7.176930176160D+02 EE= 2.186539542944D+02 Leave Link 502 at Mon Jun 2 10:22:24 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1118. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:22:25 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:22:25 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Jun 2 10:22:27 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.10866191D+00 2.04893250D+00-1.40768418D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000002727 0.000024164 -0.000078884 2 6 0.001154589 -0.001875866 0.001754999 3 8 -0.001157316 0.001851703 -0.001676115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001875866 RMS 0.001313026 Leave Link 716 at Mon Jun 2 10:22:28 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002748228 RMS 0.001597059 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 9.21D-01 RLast= 9.21D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.04202 R2 -0.00473 1.51681 A1 0.00032 0.06513 0.05229 Eigenvalues --- 0.04197 0.04944 1.51972 RFO step: Lambda=-8.58743849D-06. Quartic linear search produced a step of 0.01796. Iteration 1 RMS(Cart)= 0.00573818 RMS(Int)= 0.00002415 Iteration 2 RMS(Cart)= 0.00002264 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15014 0.00006 -0.00162 0.00305 0.00143 4.15157 R2 2.17515 -0.00275 -0.00005 -0.00212 -0.00217 2.17297 A1 3.13248 0.00031 0.00030 0.00826 0.00856 3.14104 Item Value Threshold Converged? Maximum Force 0.002748 0.000450 NO RMS Force 0.001597 0.000300 NO Maximum Displacement 0.007108 0.001800 NO RMS Displacement 0.005737 0.001200 NO Predicted change in Energy=-4.355274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:22:28 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.345948 1.350259 -0.959281 2 6 0 -1.356603 -0.180266 0.267560 3 8 0 -0.839056 -0.981122 0.910223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.196918 0.000000 3 O 3.346805 1.149887 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CAgO(1+) Framework group C1[X(CAgO)] Deg. of freedom 3 Full point group C1 Rotational constants (GHZ):*************** 2.6632519 2.6632519 Leave Link 202 at Mon Jun 2 10:22:28 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/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. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 73.5823809252 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:22:28 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1119. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:22:29 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:22:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 10:22:30 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/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. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. 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= -258.793118623991 DIIS: error= 6.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.793118623991 IErMin= 1 ErrMin= 6.09D-04 ErrMax= 6.09D-04 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 1.42D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.86D-04 MaxDP=2.73D-03 OVMax= 2.12D-03 Cycle 2 Pass 1 IDiag 1: E= -258.793149290412 Delta-E= -0.000030666421 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.793149290412 IErMin= 2 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 8.76D-07 BMatP= 1.42D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.683D-02 0.993D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.682D-02 0.993D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.38D-05 MaxDP=7.77D-04 DE=-3.07D-05 OVMax= 7.97D-04 Cycle 3 Pass 1 IDiag 1: E= -258.793146773814 Delta-E= 0.000002516598 Rises=F Damp=F DIIS: error= 3.58D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.793149290412 IErMin= 2 ErrMin= 1.29D-04 ErrMax= 3.58D-04 EMaxC= 1.00D-01 BMatC= 4.47D-06 BMatP= 8.76D-07 IDIUse=3 WtCom= 3.46D-01 WtEn= 6.54D-01 Coeff-Com: -0.563D-01 0.745D+00 0.312D+00 Coeff-En: 0.000D+00 0.770D+00 0.230D+00 Coeff: -0.195D-01 0.761D+00 0.258D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.83D-05 MaxDP=4.61D-04 DE= 2.52D-06 OVMax= 5.70D-04 Cycle 4 Pass 1 IDiag 1: E= -258.793150169286 Delta-E= -0.000003395471 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.793150169286 IErMin= 4 ErrMin= 2.22D-05 ErrMax= 2.22D-05 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 8.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-01 0.168D+00 0.193D-01 0.832D+00 Coeff: -0.193D-01 0.168D+00 0.193D-01 0.832D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.70D-06 MaxDP=4.89D-05 DE=-3.40D-06 OVMax= 6.95D-05 Cycle 5 Pass 1 IDiag 1: E= -258.793150195470 Delta-E= -0.000000026184 Rises=F Damp=F DIIS: error= 4.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.793150195470 IErMin= 5 ErrMin= 4.02D-06 ErrMax= 4.02D-06 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 2.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-03-0.987D-02-0.206D-01 0.220D+00 0.811D+00 Coeff: -0.208D-03-0.987D-02-0.206D-01 0.220D+00 0.811D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=1.60D-05 DE=-2.62D-08 OVMax= 1.59D-05 Cycle 6 Pass 1 IDiag 1: E= -258.793150197066 Delta-E= -0.000000001596 Rises=F Damp=F DIIS: error= 5.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.793150197066 IErMin= 6 ErrMin= 5.98D-07 ErrMax= 5.98D-07 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-03-0.708D-02-0.427D-02 0.861D-02 0.113D+00 0.890D+00 Coeff: 0.489D-03-0.708D-02-0.427D-02 0.861D-02 0.113D+00 0.890D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=1.51D-06 DE=-1.60D-09 OVMax= 2.06D-06 Cycle 7 Pass 1 IDiag 1: E= -258.793150197083 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 5.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.793150197083 IErMin= 7 ErrMin= 5.72D-07 ErrMax= 5.72D-07 EMaxC= 1.00D-01 BMatC= 8.23D-12 BMatP= 1.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-03-0.335D-02-0.864D-03-0.128D-01 0.141D-02 0.470D+00 Coeff-Com: 0.545D+00 Coeff: 0.312D-03-0.335D-02-0.864D-03-0.128D-01 0.141D-02 0.470D+00 Coeff: 0.545D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.83D-08 MaxDP=7.75D-07 DE=-1.74D-11 OVMax= 6.54D-07 Cycle 8 Pass 1 IDiag 1: E= -258.793150197092 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.49D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.793150197092 IErMin= 8 ErrMin= 3.49D-08 ErrMax= 3.49D-08 EMaxC= 1.00D-01 BMatC= 4.90D-14 BMatP= 8.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-04-0.518D-03-0.851D-04-0.279D-02-0.201D-02 0.759D-01 Coeff-Com: 0.131D+00 0.799D+00 Coeff: 0.544D-04-0.518D-03-0.851D-04-0.279D-02-0.201D-02 0.759D-01 Coeff: 0.131D+00 0.799D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=8.01D-09 MaxDP=5.68D-08 DE=-8.41D-12 OVMax= 1.40D-07 SCF Done: E(RB+HF-LYP) = -258.793150197 A.U. after 8 cycles Convg = 0.8011D-08 -V/T = 2.5526 S**2 = 0.0000 KE= 1.666837617566D+02 PE=-7.177274743631D+02 EE= 2.186681814843D+02 Leave Link 502 at Mon Jun 2 10:22:31 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1119. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:22:32 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:22:32 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Jun 2 10:22:34 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.10718275D+00 2.04724683D+00-1.40841512D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000008323 -0.000007576 0.000031331 2 6 0.000059890 -0.000106318 0.000066942 3 8 -0.000068213 0.000113894 -0.000098273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113894 RMS 0.000072849 Leave Link 716 at Mon Jun 2 10:22:34 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000164945 RMS 0.000096679 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 1.03D+00 RLast= 8.95D-03 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.04214 R2 -0.00827 1.41833 A1 0.00091 0.05992 0.05251 Eigenvalues --- 0.04189 0.05008 1.42101 RFO step: Lambda=-3.15856547D-08. Quartic linear search produced a step of 0.02622. Iteration 1 RMS(Cart)= 0.00034144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15157 -0.00003 0.00004 -0.00069 -0.00065 4.15092 R2 2.17297 -0.00016 -0.00006 -0.00006 -0.00012 2.17286 A1 3.14104 -0.00001 0.00022 -0.00030 -0.00007 3.14096 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.000321 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-1.869764D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1969 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1499 -DE/DX = -0.0002 ! ! A1 A(1,2,3) 179.9681 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.271 Angstoms. Leave Link 103 at Mon Jun 2 10:22:35 2008, MaxMem= 1468006400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.345948 1.350259 -0.959281 2 6 0 -1.356603 -0.180266 0.267560 3 8 0 -0.839056 -0.981122 0.910223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.196918 0.000000 3 O 3.346805 1.149887 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CAgO(1+) Framework group C1[X(CAgO)] Deg. of freedom 3 Full point group C1 Rotational constants (GHZ):*************** 2.6632519 2.6632519 Leave Link 202 at Mon Jun 2 10:22:35 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.50106 -10.58261 -3.88435 -2.52720 -2.52324 Alpha occ. eigenvalues -- -2.52324 -1.41957 -0.79413 -0.70212 -0.70212 Alpha occ. eigenvalues -- -0.69761 -0.61272 -0.61271 -0.60901 -0.60901 Alpha occ. eigenvalues -- -0.57403 Alpha virt. eigenvalues -- -0.32443 -0.28949 -0.28949 -0.17318 -0.17317 Alpha virt. eigenvalues -- -0.12590 -0.06820 -0.04885 -0.04885 -0.03633 Alpha virt. eigenvalues -- 0.11553 0.11553 0.27066 0.32832 0.32834 Alpha virt. eigenvalues -- 0.36817 0.36818 0.42986 0.48133 0.57244 Alpha virt. eigenvalues -- 0.58657 0.58657 1.22790 2.15465 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.50106 -10.58261 -3.88435 -2.52720 -2.52324 1 1 Ag 1S 0.00038 0.00111 0.99497 -0.00663 0.00000 2 2S 0.00044 0.00179 -0.00913 0.00073 0.00000 3 3S -0.00021 0.00078 0.00314 -0.00039 0.00000 4 4PX 0.00002 0.00010 -0.00330 -0.44975 0.57453 5 4PY -0.00003 -0.00016 0.00511 0.69566 0.70416 6 4PZ 0.00002 0.00013 -0.00409 -0.55801 0.41480 7 5PX 0.00007 0.00121 -0.00289 -0.00230 0.00325 8 5PY -0.00011 -0.00187 0.00447 0.00356 0.00398 9 5PZ 0.00009 0.00150 -0.00358 -0.00285 0.00234 10 6PX -0.00012 -0.00014 0.00083 0.00045 -0.00068 11 6PY 0.00018 0.00022 -0.00129 -0.00069 -0.00084 12 6PZ -0.00014 -0.00017 0.00103 0.00055 -0.00049 13 7D 0 0.00000 0.00000 -0.00005 -0.00013 -0.00160 14 7D+1 0.00002 -0.00005 0.00070 0.00177 -0.00203 15 7D-1 -0.00003 0.00007 -0.00109 -0.00273 -0.00042 16 7D+2 -0.00001 0.00003 -0.00039 -0.00099 -0.00300 17 7D-2 -0.00003 0.00006 -0.00088 -0.00221 0.00033 18 8D 0 0.00001 -0.00004 0.00009 0.00000 0.00016 19 8D+1 -0.00009 0.00048 -0.00119 -0.00001 0.00020 20 8D-1 0.00014 -0.00074 0.00184 0.00002 0.00004 21 8D+2 0.00005 -0.00027 0.00067 0.00001 0.00030 22 8D-2 0.00011 -0.00060 0.00149 0.00002 -0.00003 23 2 C 1S 0.00010 0.99769 -0.00031 0.00143 0.00000 24 2S -0.00008 0.01425 -0.00099 -0.00344 0.00000 25 3S 0.00234 -0.00567 0.00661 0.00024 0.00000 26 4PX -0.00012 0.00168 -0.00052 0.00230 0.00043 27 4PY 0.00019 -0.00260 0.00080 -0.00356 0.00052 28 4PZ -0.00015 0.00208 -0.00064 0.00285 0.00031 29 5PX 0.00074 0.00088 -0.00312 -0.00012 0.00004 30 5PY -0.00114 -0.00137 0.00483 0.00018 0.00005 31 5PZ 0.00092 0.00109 -0.00387 -0.00014 0.00003 32 3 O 1S 0.99883 -0.00029 -0.00002 -0.00003 0.00000 33 2S 0.00666 0.00060 -0.00031 -0.00034 0.00000 34 3S -0.00489 -0.00330 0.00228 -0.00060 0.00000 35 4PX -0.00091 0.00022 -0.00019 0.00016 -0.00001 36 4PY 0.00141 -0.00034 0.00029 -0.00025 -0.00001 37 4PZ -0.00113 0.00027 -0.00023 0.00020 -0.00001 38 5PX 0.00074 0.00087 0.00055 0.00002 -0.00016 39 5PY -0.00115 -0.00134 -0.00085 -0.00003 -0.00019 40 5PZ 0.00092 0.00108 0.00068 0.00002 -0.00011 6 7 8 9 10 O O O O O EIGENVALUES -- -2.52324 -1.41957 -0.79413 -0.70212 -0.70212 1 1 Ag 1S 0.00000 -0.00668 -0.01726 -0.00001 0.00001 2 2S 0.00000 0.00178 0.05846 0.00037 -0.00014 3 3S 0.00000 -0.00707 -0.03280 0.00000 0.00000 4 4PX -0.68231 -0.00133 -0.01841 0.00106 -0.00681 5 4PY 0.13420 0.00206 0.02848 -0.00422 -0.00353 6 4PZ 0.71723 -0.00165 -0.02283 -0.00643 0.00120 7 5PX -0.00386 0.00276 0.00734 -0.00056 0.00383 8 5PY 0.00076 -0.00428 -0.01136 0.00233 0.00201 9 5PZ 0.00406 0.00343 0.00912 0.00367 -0.00069 10 6PX 0.00081 -0.00108 -0.00696 -0.00042 0.00248 11 6PY -0.00016 0.00167 0.01077 0.00158 0.00126 12 6PZ -0.00085 -0.00133 -0.00864 0.00229 -0.00042 13 7D 0 -0.00278 0.00005 -0.00418 0.08776 -0.01612 14 7D+1 0.00023 -0.00067 0.05661 0.03235 0.04701 15 7D-1 0.00170 0.00103 -0.08758 -0.02936 0.03986 16 7D+2 0.00086 0.00038 -0.03180 0.03571 0.07906 17 7D-2 -0.00214 0.00083 -0.07062 0.03866 -0.04550 18 8D 0 0.00028 -0.00068 -0.00127 0.02003 -0.00368 19 8D+1 -0.00002 0.00913 0.01722 0.00739 0.01072 20 8D-1 -0.00017 -0.01412 -0.02664 -0.00672 0.00910 21 8D+2 -0.00009 -0.00513 -0.00967 0.00814 0.01804 22 8D-2 0.00021 -0.01138 -0.02148 0.00881 -0.01038 23 2 C 1S 0.00000 -0.12048 -0.16222 -0.00019 0.00007 24 2S 0.00000 0.25377 0.40118 0.00032 -0.00012 25 3S 0.00000 0.06644 0.27580 0.00065 -0.00024 26 4PX -0.00051 0.11373 0.00102 -0.06264 0.37293 27 4PY 0.00010 -0.17598 -0.00160 0.23780 0.18962 28 4PZ 0.00053 0.14122 0.00135 0.34430 -0.06311 29 5PX -0.00005 -0.01932 -0.03373 -0.00920 0.05532 30 5PY 0.00001 0.02990 0.05218 0.03515 0.02820 31 5PZ 0.00005 -0.02400 -0.04186 0.05122 -0.00941 32 3 O 1S 0.00000 -0.21038 0.12803 -0.00013 0.00005 33 2S 0.00000 0.47074 -0.29453 0.00026 -0.00010 34 3S 0.00000 0.28066 -0.37801 0.00062 -0.00023 35 4PX 0.00001 -0.10895 -0.19370 -0.09117 0.55103 36 4PY 0.00000 0.16859 0.29972 0.34943 0.28131 37 4PZ -0.00001 -0.13528 -0.24047 0.51108 -0.09403 38 5PX 0.00019 0.01061 -0.04100 -0.03111 0.18748 39 5PY -0.00004 -0.01642 0.06344 0.11902 0.09564 40 5PZ -0.00020 0.01317 -0.05091 0.17373 -0.03194 11 12 13 14 15 O O O O O EIGENVALUES -- -0.69761 -0.61272 -0.61271 -0.60901 -0.60901 1 1 Ag 1S -0.00133 0.00000 0.00000 0.00000 0.00000 2 2S 0.12150 0.00000 0.00002 -0.00001 -0.00002 3 3S 0.00273 0.00000 0.00000 0.00000 0.00000 4 4PX -0.02426 0.00207 -0.00131 0.00000 0.00000 5 4PY 0.03752 0.00173 0.00094 0.00000 0.00000 6 4PZ -0.03004 0.00049 0.00222 0.00000 0.00000 7 5PX 0.02763 0.00179 -0.00113 0.00000 0.00000 8 5PY -0.04273 0.00150 0.00080 0.00000 0.00000 9 5PZ 0.03423 0.00042 0.00193 0.00000 -0.00001 10 6PX -0.00169 -0.00301 0.00190 0.00000 0.00000 11 6PY 0.00262 -0.00251 -0.00136 0.00000 0.00000 12 6PZ -0.00211 -0.00071 -0.00323 0.00000 0.00000 13 7D 0 -0.01405 0.14883 0.67566 0.07584 -0.51789 14 7D+1 0.18529 0.43335 0.08431 0.57356 0.30654 15 7D-1 -0.28657 0.19655 -0.32267 0.44034 -0.28146 16 7D+2 -0.10414 0.67203 0.01980 -0.47708 0.16918 17 7D-2 -0.23141 -0.20779 0.41862 0.12401 0.54917 18 8D 0 -0.00370 0.04053 0.18400 0.02016 -0.13768 19 8D+1 0.04889 0.11801 0.02297 0.15248 0.08149 20 8D-1 -0.07561 0.05352 -0.08787 0.11706 -0.07483 21 8D+2 -0.02747 0.18301 0.00539 -0.12684 0.04497 22 8D-2 -0.06105 -0.05659 0.11400 0.03297 0.14601 23 2 C 1S -0.06916 0.00000 0.00000 0.00000 0.00001 24 2S 0.12241 0.00000 0.00000 0.00000 -0.00001 25 3S 0.21705 0.00001 0.00001 -0.00001 -0.00002 26 4PX -0.20830 -0.01096 0.00692 0.00001 0.00002 27 4PY 0.32275 -0.00916 -0.00494 0.00000 -0.00001 28 4PZ -0.26045 -0.00260 -0.01176 0.00000 0.00001 29 5PX 0.00003 0.01045 -0.00660 -0.00001 -0.00001 30 5PY 0.00003 0.00874 0.00472 0.00000 -0.00001 31 5PZ -0.00024 0.00248 0.01123 0.00001 0.00001 32 3 O 1S -0.04023 0.00000 0.00000 0.00000 0.00000 33 2S 0.07689 0.00000 0.00000 0.00000 0.00000 34 3S 0.19925 0.00000 -0.00001 0.00000 0.00000 35 4PX 0.18239 -0.10068 0.06369 0.00010 0.00008 36 4PY -0.28157 -0.08421 -0.04555 0.00002 0.00005 37 4PZ 0.22368 -0.02385 -0.10800 -0.00007 -0.00003 38 5PX 0.02876 -0.04604 0.02912 0.00005 0.00004 39 5PY -0.04427 -0.03851 -0.02083 0.00001 0.00002 40 5PZ 0.03475 -0.01091 -0.04939 -0.00003 -0.00001 16 17 18 19 20 O V V V V EIGENVALUES -- -0.57403 -0.32443 -0.28949 -0.28949 -0.17318 1 1 Ag 1S 0.00034 0.06804 -0.00001 -0.00004 -0.00001 2 2S 0.17398 0.66405 -0.00014 -0.00036 -0.00005 3 3S 0.01957 0.30579 -0.00011 -0.00030 0.00015 4 4PX -0.02642 0.03241 -0.04440 0.05512 -0.05343 5 4PY 0.04087 -0.05012 -0.05609 -0.00930 -0.10970 6 4PZ -0.03276 0.04012 -0.03424 -0.05625 -0.09371 7 5PX 0.02899 -0.15217 0.15444 -0.19171 0.27453 8 5PY -0.04485 0.23535 0.19506 0.03234 0.56349 9 5PZ 0.03595 -0.18847 0.11908 0.19566 0.48148 10 6PX 0.00198 0.01993 0.00234 -0.00296 0.10873 11 6PY -0.00306 -0.03082 0.00300 0.00054 0.22314 12 6PZ 0.00246 0.02470 0.00180 0.00295 0.19071 13 7D 0 0.02421 -0.00381 -0.05968 -0.09802 0.04388 14 7D+1 -0.32724 0.05027 -0.07251 0.00987 0.03489 15 7D-1 0.50627 -0.07775 -0.01349 0.06125 -0.00197 16 7D+2 0.18385 -0.02826 -0.10654 0.03306 0.04864 17 7D-2 0.40836 -0.06279 0.01022 -0.07686 0.00588 18 8D 0 0.00665 -0.00029 -0.00170 -0.00279 -0.00457 19 8D+1 -0.08991 0.00382 -0.00206 0.00027 -0.00363 20 8D-1 0.13910 -0.00591 -0.00038 0.00175 0.00019 21 8D+2 0.05051 -0.00215 -0.00303 0.00094 -0.00507 22 8D-2 0.11220 -0.00477 0.00029 -0.00218 -0.00063 23 2 C 1S -0.07285 0.05666 -0.00001 -0.00003 -0.00001 24 2S 0.15196 -0.14819 0.00003 0.00007 0.00002 25 3S 0.28056 -0.27071 0.00004 0.00010 0.00010 26 4PX -0.11452 0.06730 0.35739 -0.44452 -0.13051 27 4PY 0.17721 -0.10427 0.45204 0.07580 -0.26804 28 4PZ -0.14222 0.08415 0.27546 0.45233 -0.22892 29 5PX -0.01829 -0.06901 0.20573 -0.25576 -0.08408 30 5PY 0.02830 0.10669 0.26012 0.04350 -0.17287 31 5PZ -0.02270 -0.08526 0.15858 0.26045 -0.14751 32 3 O 1S 0.00484 -0.01448 0.00000 0.00001 0.00001 33 2S -0.02323 0.02593 -0.00001 -0.00002 -0.00003 34 3S 0.00956 0.14778 -0.00004 -0.00011 -0.00012 35 4PX 0.07938 -0.04089 -0.26317 0.32733 0.06025 36 4PY -0.12284 0.06339 -0.33287 -0.05583 0.12369 37 4PZ 0.09862 -0.05128 -0.20284 -0.33308 0.10568 38 5PX 0.01849 -0.01439 -0.18841 0.23433 0.05330 39 5PY -0.02861 0.02235 -0.23830 -0.03995 0.10945 40 5PZ 0.02297 -0.01825 -0.14522 -0.23846 0.09350 21 22 23 24 25 V V V V V EIGENVALUES -- -0.17317 -0.12590 -0.06820 -0.04885 -0.04885 1 1 Ag 1S 0.00001 0.00756 0.09999 -0.00005 0.00001 2 2S 0.00005 -0.07119 0.45381 -0.00020 0.00007 3 3S -0.00018 -0.57141 -0.82022 0.00052 0.00011 4 4PX -0.12657 0.03057 -0.07204 0.01747 0.11059 5 4PY -0.01234 -0.04728 0.11143 0.08435 0.03136 6 4PZ 0.08660 0.03789 -0.08930 0.09119 -0.05020 7 5PX 0.65017 -0.29246 0.16742 -0.15627 -0.99099 8 5PY 0.06346 0.45233 -0.25878 -0.75622 -0.28105 9 5PZ -0.44495 -0.36259 0.20730 -0.81678 0.44981 10 6PX 0.25741 -0.32618 -0.07934 0.17795 1.12817 11 6PY 0.02521 0.50465 0.12236 0.86064 0.31968 12 6PZ -0.17628 -0.40446 -0.09743 0.92980 -0.51182 13 7D 0 -0.04056 0.00531 -0.00255 -0.01143 0.00628 14 7D+1 0.01531 -0.07169 0.03570 -0.00659 -0.00505 15 7D-1 0.03257 0.11090 -0.05525 0.00213 -0.00683 16 7D+2 0.03177 0.04027 -0.02004 -0.00863 -0.00930 17 7D-2 -0.03997 0.08944 -0.04447 -0.00335 0.00813 18 8D 0 0.00423 0.00082 0.00376 -0.00446 0.00245 19 8D+1 -0.00160 -0.01120 -0.05123 -0.00254 -0.00198 20 8D-1 -0.00338 0.01733 0.07927 0.00079 -0.00265 21 8D+2 -0.00331 0.00629 0.02878 -0.00339 -0.00362 22 8D-2 0.00418 0.01397 0.06390 -0.00134 0.00318 23 2 C 1S 0.00001 -0.06726 0.04578 0.00000 0.00003 24 2S -0.00001 0.18150 -0.08574 0.00003 -0.00005 25 3S -0.00013 0.69611 -0.71524 0.00000 -0.00047 26 4PX -0.30925 -0.07549 -0.00284 0.00061 0.00387 27 4PY -0.03009 0.11681 0.00448 0.00296 0.00108 28 4PZ 0.21153 -0.09364 -0.00393 0.00320 -0.00174 29 5PX -0.19940 -0.12680 -0.50346 0.02177 0.13643 30 5PY -0.01932 0.19617 0.77899 0.10369 0.03866 31 5PZ 0.13630 -0.15724 -0.62496 0.11274 -0.06189 32 3 O 1S -0.00002 -0.01453 -0.07567 0.00003 -0.00003 33 2S 0.00004 0.03266 0.13575 -0.00004 0.00007 34 3S 0.00015 0.13051 0.99105 -0.00040 0.00027 35 4PX 0.14271 0.03228 -0.05589 -0.01097 -0.06963 36 4PY 0.01392 -0.04995 0.08647 -0.05310 -0.01966 37 4PZ -0.09766 0.04006 -0.06931 -0.05735 0.03153 38 5PX 0.12628 0.04023 -0.06306 -0.00621 -0.03951 39 5PY 0.01230 -0.06224 0.09760 -0.03013 -0.01111 40 5PZ -0.08640 0.04989 -0.07833 -0.03251 0.01785 26 27 28 29 30 V V V V V EIGENVALUES -- -0.03633 0.11553 0.11553 0.27066 0.32832 1 1 Ag 1S 0.07553 0.00003 -0.00005 0.22377 0.00000 2 2S 0.24105 0.00009 -0.00016 0.45800 0.00000 3 3S -1.06810 -0.00019 0.00036 -1.04441 0.00000 4 4PX 0.03375 -0.00439 -0.00749 -0.02014 0.00000 5 4PY -0.05212 -0.00697 0.00010 0.03115 0.00000 6 4PZ 0.04180 -0.00518 0.00621 -0.02496 0.00000 7 5PX -0.75134 -0.10046 -0.17187 -0.12562 0.00001 8 5PY 1.16146 -0.15994 0.00267 0.19433 0.00002 9 5PZ -0.93126 -0.11855 0.14205 -0.15578 0.00002 10 6PX 0.53532 -0.12513 -0.21404 -0.18734 0.00000 11 6PY -0.82712 -0.19913 0.00331 0.28978 0.00000 12 6PZ 0.66331 -0.14765 0.17690 -0.23215 0.00000 13 7D 0 0.00255 -0.07348 0.08803 -0.00798 -0.36301 14 7D+1 -0.03449 -0.07014 -0.02058 0.10613 -0.03930 15 7D-1 0.05335 -0.00436 -0.06237 -0.16417 -0.36135 16 7D+2 0.01937 -0.10042 -0.04837 -0.05964 0.30466 17 7D-2 0.04303 -0.00135 0.07759 -0.13252 0.30093 18 8D 0 0.00391 0.02046 -0.02452 0.01645 0.58570 19 8D+1 -0.05290 0.01950 0.00579 -0.21957 0.06342 20 8D-1 0.08183 0.00126 0.01728 0.33965 0.58302 21 8D+2 0.02971 0.02797 0.01344 0.12338 -0.49154 22 8D-2 0.06598 0.00041 -0.02167 0.27411 -0.48553 23 2 C 1S -0.03425 -0.00001 0.00002 -0.01208 0.00000 24 2S 0.02560 -0.00001 0.00002 -0.35752 0.00000 25 3S 0.67258 0.00040 -0.00071 2.54202 -0.00001 26 4PX -0.01205 -0.38223 -0.65457 0.40879 0.00000 27 4PY 0.01860 -0.60904 0.01069 -0.63265 0.00001 28 4PZ -0.01489 -0.45104 0.54028 0.50799 0.00000 29 5PX -0.39022 0.60144 1.02940 -0.00555 -0.00002 30 5PY 0.60382 0.95781 -0.01638 0.00868 -0.00005 31 5PZ -0.48396 0.70973 -0.85024 -0.00729 -0.00005 32 3 O 1S -0.00006 0.00002 -0.00004 0.09787 0.00000 33 2S -0.04894 -0.00005 0.00008 -0.29869 0.00000 34 3S 0.25257 -0.00030 0.00051 -1.07113 0.00000 35 4PX 0.00790 -0.02675 -0.04585 0.07882 0.00000 36 4PY -0.01228 -0.04266 0.00078 -0.12204 -0.00001 37 4PZ 0.00983 -0.03156 0.03780 0.09821 -0.00001 38 5PX 0.03164 -0.04542 -0.07796 0.46987 0.00001 39 5PY -0.04894 -0.07253 0.00141 -0.72699 0.00004 40 5PZ 0.03910 -0.05360 0.06416 0.58309 0.00003 31 32 33 34 35 V V V V V EIGENVALUES -- 0.32834 0.36817 0.36818 0.42986 0.48133 1 1 Ag 1S 0.00000 0.00000 0.00001 -0.02377 -0.11014 2 2S -0.00001 0.00000 0.00002 -0.05734 -0.23142 3 3S 0.00001 0.00003 0.00015 -0.14737 0.33696 4 4PX 0.00000 -0.00373 0.00312 0.01127 0.02079 5 4PY 0.00000 -0.00365 -0.00141 -0.01745 -0.03216 6 4PZ 0.00000 -0.00153 -0.00423 0.01400 0.02578 7 5PX -0.00001 0.04428 -0.03681 -0.15105 -0.04484 8 5PY 0.00001 0.04323 0.01649 0.23370 0.06937 9 5PZ 0.00001 0.01822 0.05035 -0.18743 -0.05562 10 6PX -0.00001 0.07088 -0.05887 0.04674 0.09065 11 6PY -0.00001 0.06915 0.02632 -0.07231 -0.14023 12 6PZ 0.00001 0.02918 0.08061 0.05797 0.11241 13 7D 0 0.16457 -0.15952 -0.44064 -0.00747 -0.01297 14 7D+1 -0.49377 -0.29820 -0.01880 0.10487 0.17569 15 7D-1 -0.16676 -0.10364 0.23383 -0.16229 -0.27180 16 7D+2 0.23578 -0.45319 0.04590 -0.05887 -0.09869 17 7D-2 -0.30493 0.10300 -0.29967 -0.13060 -0.21916 18 8D 0 -0.26552 0.27207 0.75149 0.01369 0.02105 19 8D+1 0.79667 0.50858 0.03210 -0.19175 -0.28519 20 8D-1 0.26906 0.17675 -0.39882 0.29675 0.44120 21 8D+2 -0.38042 0.77291 -0.07829 0.10765 0.16020 22 8D-2 0.49199 -0.17567 0.51106 0.23883 0.35574 23 2 C 1S 0.00000 0.00000 -0.00002 -0.04838 -0.10430 24 2S 0.00001 -0.00004 -0.00023 -0.50945 1.54359 25 3S -0.00004 -0.00021 -0.00118 0.04570 -1.10620 26 4PX -0.00001 0.01363 -0.01155 -0.01473 0.03527 27 4PY 0.00001 0.01339 0.00539 0.02277 -0.05462 28 4PZ -0.00001 0.00558 0.01529 -0.01816 0.04399 29 5PX 0.00001 -0.17037 0.14165 -0.07763 -0.08112 30 5PY -0.00001 -0.16629 -0.06349 0.12012 0.12548 31 5PZ -0.00002 -0.07011 -0.19362 -0.09636 -0.10055 32 3 O 1S 0.00000 -0.00001 -0.00007 -0.02276 0.02874 33 2S 0.00000 0.00003 0.00016 -0.05251 -0.09818 34 3S 0.00002 0.00014 0.00081 0.38607 0.09286 35 4PX -0.00009 0.29786 -0.24767 0.33235 0.09728 36 4PY -0.00001 0.29074 0.11099 -0.51412 -0.15058 37 4PZ 0.00006 0.12258 0.33857 0.41200 0.12100 38 5PX 0.00010 -0.32151 0.26685 -0.61856 0.14641 39 5PY 0.00003 -0.31364 -0.11912 0.95696 -0.22645 40 5PZ -0.00008 -0.13237 -0.36590 -0.76722 0.18139 36 37 38 39 40 V V V V V EIGENVALUES -- 0.57244 0.58657 0.58657 1.22790 2.15465 1 1 Ag 1S 0.25518 0.00021 0.00104 -0.78902 -1.67050 2 2S 0.32647 0.00025 0.00121 -1.42017 -2.66239 3 3S -0.53465 -0.00052 -0.00256 0.12803 0.55943 4 4PX 0.01669 -0.00766 0.00683 -0.02587 -0.07698 5 4PY -0.02584 -0.00777 -0.00285 0.04003 0.11910 6 4PZ 0.02077 -0.00345 -0.00874 -0.03209 -0.09547 7 5PX -0.14053 0.26539 -0.23427 -0.70032 -1.04765 8 5PY 0.21802 0.26828 0.09552 1.08348 1.62068 9 5PZ -0.17693 0.11997 0.30463 -0.86877 -1.29894 10 6PX -0.05776 -0.00290 0.00224 0.15040 0.36362 11 6PY 0.08936 -0.00279 -0.00060 -0.23268 -0.56253 12 6PZ -0.07165 -0.00135 -0.00360 0.18650 0.45091 13 7D 0 -0.01104 -0.09355 -0.23801 -0.00634 -0.00407 14 7D+1 0.16640 -0.16272 -0.00507 0.08660 0.05451 15 7D-1 -0.25770 -0.05331 0.12777 -0.13399 -0.08431 16 7D+2 -0.09328 -0.24663 0.03130 -0.04864 -0.03063 17 7D-2 -0.20660 0.05154 -0.16607 -0.10798 -0.06803 18 8D 0 0.02538 0.21213 0.53968 0.02586 0.02471 19 8D+1 -0.38170 0.36896 0.01144 -0.35272 -0.33213 20 8D-1 0.59112 0.12090 -0.28963 0.54571 0.51378 21 8D+2 0.21398 0.55919 -0.07096 0.19811 0.18660 22 8D-2 0.47394 -0.11685 0.37659 0.43985 0.41445 23 2 C 1S 0.03699 0.00004 0.00019 0.02797 -0.02611 24 2S -0.66991 -0.00062 -0.00302 -0.38967 -0.88511 25 3S 0.77778 0.00087 0.00427 3.28940 1.06877 26 4PX -0.49442 0.03723 -0.03548 0.13777 -0.06988 27 4PY 0.76509 0.03879 0.01699 -0.21319 0.10815 28 4PZ -0.61402 0.01647 0.04050 0.17109 -0.08682 29 5PX 0.24216 -0.77825 0.68521 -0.41957 -1.61824 30 5PY -0.37648 -0.78594 -0.27770 0.64879 2.50356 31 5PZ 0.30831 -0.35204 -0.89480 -0.51908 -2.00726 32 3 O 1S -0.02294 -0.00003 -0.00012 -0.08356 0.02832 33 2S 0.00004 0.00003 0.00016 1.51855 -1.43097 34 3S 0.25639 0.00025 0.00125 -2.44987 3.48841 35 4PX -0.28529 -0.50280 0.44038 -0.05559 -0.09417 36 4PY 0.44030 -0.50675 -0.17625 0.08595 0.14566 37 4PZ -0.34925 -0.22775 -0.58006 -0.06871 -0.11666 38 5PX -0.05868 0.99569 -0.87546 0.52130 -0.04401 39 5PY 0.09310 1.00500 0.35366 -0.80639 0.06838 40 5PZ -0.08278 0.45055 1.14579 0.64618 -0.05581 DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 1.98073 2 2S -0.02042 0.09708 3 3S 0.00748 0.00356 0.00305 4 4PX 0.00009 -0.01784 0.00039 1.99919 5 4PY -0.00014 0.02759 -0.00061 -0.00477 2.00349 6 4PZ 0.00011 -0.02212 0.00049 0.00383 -0.00592 7 5PX -0.00606 0.01772 0.00075 0.00789 0.00516 8 5PY 0.00938 -0.02742 -0.00116 0.00516 0.00324 9 5PZ -0.00752 0.02197 0.00093 -0.00414 0.00640 10 6PX 0.00191 -0.00056 0.00054 -0.00211 -0.00050 11 6PY -0.00296 0.00086 -0.00084 -0.00050 -0.00166 12 6PZ 0.00237 -0.00069 0.00068 0.00040 -0.00062 13 7D 0 0.00010 0.00463 0.00115 0.00087 -0.00134 14 7D+1 -0.00129 -0.06224 -0.01549 0.00297 -0.00890 15 7D-1 0.00199 0.09627 0.02397 -0.00890 0.01099 16 7D+2 0.00072 0.03497 0.00871 -0.00547 0.00153 17 7D-2 0.00161 0.07766 0.01934 -0.00371 0.00886 18 8D 0 0.00024 0.00129 0.00033 -0.00054 0.00084 19 8D+1 -0.00328 -0.01734 -0.00452 0.00230 -0.00210 20 8D-1 0.00507 0.02682 0.00699 -0.00210 0.00420 21 8D+2 0.00184 0.00974 0.00254 0.00000 0.00236 22 8D-2 0.00409 0.02163 0.00564 -0.00288 0.00339 23 2 C 1S 0.00891 -0.05797 0.01066 0.01241 -0.01920 24 2S -0.01935 0.13050 -0.02327 -0.02631 0.04070 25 3S 0.00234 0.18271 -0.00684 -0.03594 0.05561 26 4PX -0.00213 -0.09007 -0.00729 0.00966 -0.02293 27 4PY 0.00330 0.13937 0.01129 -0.02294 0.03032 28 4PZ -0.00266 -0.11182 -0.00907 0.01840 -0.02846 29 5PX -0.00480 -0.01033 0.00175 0.00178 -0.00393 30 5PY 0.00743 0.01599 -0.00271 -0.00393 0.00533 31 5PZ -0.00595 -0.01282 0.00217 0.00315 -0.00488 32 3 O 1S -0.00079 0.00702 -0.00588 -0.00240 0.00371 33 2S 0.00305 -0.02215 0.01217 0.00740 -0.01145 34 3S 0.01330 0.00848 0.02230 0.00353 -0.00546 35 4PX 0.00735 0.04869 0.01835 -0.01406 0.00555 36 4PY -0.01136 -0.07535 -0.02838 0.00556 -0.01907 37 4PZ 0.00910 0.06047 0.02276 -0.00447 0.00691 38 5PX 0.00231 0.00858 0.00342 -0.00423 0.00007 39 5PY -0.00358 -0.01328 -0.00530 0.00007 -0.00430 40 5PZ 0.00286 0.01066 0.00425 -0.00006 0.00010 6 7 8 9 10 6 4PZ 2.00085 7 5PX -0.00414 0.00345 8 5PY 0.00640 -0.00516 0.00810 9 5PZ 0.00610 0.00414 -0.00640 0.00524 10 6PX 0.00040 -0.00010 0.00014 -0.00012 0.00015 11 6PY -0.00062 0.00014 -0.00023 0.00018 -0.00016 12 6PZ -0.00194 -0.00012 0.00018 -0.00015 0.00013 13 7D 0 -0.00374 -0.00063 0.00097 0.00408 0.00172 14 7D+1 0.00489 -0.00625 0.01402 -0.00898 -0.00478 15 7D-1 -0.00757 0.01402 -0.01888 0.01388 0.00201 16 7D+2 -0.00401 0.00735 -0.00438 0.00631 -0.00208 17 7D-2 -0.00890 0.00781 -0.01523 0.01402 0.00596 18 8D 0 0.00097 -0.00016 0.00025 0.00110 0.00048 19 8D+1 0.00245 -0.00175 0.00388 -0.00250 -0.00136 20 8D-1 -0.00379 0.00388 -0.00525 0.00387 0.00061 21 8D+2 -0.00095 0.00201 -0.00124 0.00175 -0.00056 22 8D-2 -0.00210 0.00219 -0.00423 0.00388 0.00169 23 2 C 1S 0.01539 -0.00869 0.01344 -0.01078 0.00219 24 2S -0.03262 0.02292 -0.03546 0.02843 -0.00595 25 3S -0.04457 0.03262 -0.05047 0.04045 -0.00360 26 4PX 0.01838 -0.01463 0.02827 -0.02266 0.00199 27 4PY -0.02844 0.02828 -0.04011 0.03506 0.00079 28 4PZ 0.01765 -0.02270 0.03511 -0.02449 -0.00063 29 5PX 0.00315 -0.00115 0.00274 -0.00220 0.00063 30 5PY -0.00488 0.00274 -0.00362 0.00340 -0.00059 31 5PZ 0.00315 -0.00220 0.00340 -0.00211 0.00048 32 3 O 1S -0.00297 -0.00108 0.00167 -0.00134 -0.00141 33 2S 0.00918 0.00118 -0.00183 0.00146 0.00273 34 3S 0.00438 0.00754 -0.01167 0.00934 0.00402 35 4PX -0.00444 0.01505 -0.01578 0.01264 0.00629 36 4PY 0.00688 -0.01579 0.02927 -0.01956 -0.00263 37 4PZ -0.01601 0.01266 -0.01959 0.02053 0.00211 38 5PX -0.00006 0.00335 -0.00276 0.00221 0.00187 39 5PY 0.00009 -0.00276 0.00584 -0.00341 -0.00028 40 5PZ -0.00426 0.00221 -0.00342 0.00431 0.00023 11 12 13 14 15 11 6PY 0.00030 12 6PZ -0.00020 0.00021 13 7D 0 -0.00265 -0.00390 1.52279 14 7D+1 0.00201 -0.00442 -0.00494 1.53147 15 7D-1 -0.00659 0.00683 0.00765 0.00289 1.52886 16 7D+2 -0.00547 0.00090 -0.00498 -0.01052 -0.00836 17 7D-2 -0.00531 0.00201 -0.01105 0.00663 0.00083 18 8D 0 -0.00074 -0.00108 0.41045 -0.00004 0.00006 19 8D+1 0.00061 -0.00126 -0.00004 0.41142 -0.00165 20 8D-1 -0.00190 0.00196 0.00006 -0.00165 0.41290 21 8D+2 -0.00155 0.00027 0.00008 -0.00051 0.00098 22 8D-2 -0.00153 0.00061 0.00018 -0.00136 0.00202 23 2 C 1S -0.00338 0.00271 -0.00028 0.00376 -0.00581 24 2S 0.00921 -0.00739 0.00066 -0.00902 0.01396 25 3S 0.00556 -0.00446 0.00535 -0.07204 0.11144 26 4PX 0.00079 -0.00063 -0.01663 0.02043 0.02810 27 4PY 0.00128 0.00098 0.02573 0.02809 -0.00487 28 4PZ 0.00098 0.00171 0.04622 0.00864 -0.01337 29 5PX -0.00059 0.00048 -0.00981 0.02072 0.00066 30 5PY 0.00116 -0.00074 0.01518 0.00065 0.02013 31 5PZ -0.00074 0.00083 0.02445 0.01654 -0.02558 32 3 O 1S 0.00218 -0.00175 0.00024 -0.00326 0.00505 33 2S -0.00423 0.00339 -0.00073 0.00973 -0.01505 34 3S -0.00623 0.00500 -0.00183 0.02442 -0.03778 35 4PX -0.00263 0.00211 0.02259 -0.03660 -0.02181 36 4PY 0.00866 -0.00326 -0.03495 -0.02180 -0.01697 37 4PZ -0.00327 0.00721 -0.05980 -0.02345 0.03627 38 5PX -0.00028 0.00023 0.01454 -0.02540 -0.01066 39 5PY 0.00212 -0.00035 -0.02249 -0.01065 -0.01580 40 5PZ -0.00035 0.00197 -0.03790 -0.01753 0.02711 16 17 18 19 20 16 7D+2 1.52285 17 7D-2 0.00320 1.52851 18 8D 0 0.00008 0.00018 0.11068 19 8D+1 -0.00051 -0.00136 0.00033 0.11074 20 8D-1 0.00098 0.00202 -0.00051 -0.00139 0.11199 21 8D+2 0.41077 0.00071 0.00042 0.00040 0.00131 22 8D-2 0.00071 0.41203 0.00093 -0.00146 0.00139 23 2 C 1S -0.00211 -0.00469 0.00003 -0.00049 0.00075 24 2S 0.00507 0.01126 -0.00023 0.00311 -0.00481 25 3S 0.04047 0.08989 0.00138 -0.01854 0.02868 26 4PX 0.04133 -0.02550 -0.00374 0.00715 0.00161 27 4PY 0.03237 -0.00391 0.00578 0.00161 0.00570 28 4PZ 0.01263 0.02804 0.00955 0.00532 -0.00823 29 5PX 0.01729 -0.02585 -0.00249 0.00499 0.00065 30 5PY 0.02601 0.01623 0.00385 0.00065 0.00441 31 5PZ 0.00029 0.00065 0.00629 0.00385 -0.00595 32 3 O 1S 0.00183 0.00407 0.00033 -0.00441 0.00683 33 2S -0.00547 -0.01215 -0.00076 0.01014 -0.01569 34 3S -0.01372 -0.03049 -0.00074 0.00986 -0.01525 35 4PX -0.04880 0.04568 0.00790 -0.01542 -0.00280 36 4PY -0.05101 -0.01372 -0.01222 -0.00279 -0.01291 37 4PZ -0.00979 -0.02172 -0.02006 -0.01169 0.01808 38 5PX -0.02991 0.03170 0.00447 -0.00768 -0.00353 39 5PY -0.03430 -0.01277 -0.00692 -0.00353 -0.00450 40 5PZ -0.00478 -0.01061 -0.01171 -0.00522 0.00807 21 22 23 24 25 21 8D+2 0.11090 22 8D-2 0.00028 0.11140 23 2 C 1S 0.00027 0.00061 2.09262 24 2S -0.00175 -0.00387 -0.20195 0.52728 25 3S 0.01042 0.02314 -0.18772 0.39324 0.41278 26 4PX 0.00719 -0.00892 0.02120 -0.02735 -0.13929 27 4PY 0.00932 0.00460 -0.03280 0.04232 0.21553 28 4PZ 0.00072 0.00160 0.02631 -0.03396 -0.17291 29 5PX 0.00460 -0.00623 0.02003 -0.04241 -0.03151 30 5PY 0.00639 0.00356 -0.03100 0.06562 0.04875 31 5PZ 0.00029 0.00065 0.02487 -0.05265 -0.03911 32 3 O 1S 0.00248 0.00551 0.01363 -0.01260 0.03260 33 2S -0.00570 -0.01266 -0.02392 0.01439 -0.07955 34 3S -0.00554 -0.01231 0.01947 -0.10926 -0.07931 35 4PX -0.01492 0.01925 0.05285 -0.14212 0.00200 36 4PY -0.01994 -0.01042 -0.08178 0.21993 -0.00311 37 4PZ -0.00124 -0.00275 0.06564 -0.17653 0.00251 38 5PX -0.00931 0.00958 0.00584 -0.01489 0.00152 39 5PY -0.01045 -0.00364 -0.00904 0.02306 -0.00235 40 5PZ -0.00158 -0.00351 0.00727 -0.01853 0.00188 26 27 28 29 30 26 4PX 0.42523 27 4PY -0.10333 0.51834 28 4PZ 0.08291 -0.12829 0.46138 29 5PX 0.04181 0.01691 -0.01357 0.01031 30 5PY 0.01691 0.02657 0.02100 -0.00315 0.01315 31 5PZ -0.01357 0.02100 0.03588 0.00253 -0.00391 32 3 O 1S -0.03214 0.04973 -0.03990 0.00080 -0.00124 33 2S 0.07966 -0.12326 0.09891 0.00252 -0.00390 34 3S -0.02240 0.03466 -0.02782 0.01425 -0.02204 35 4PX 0.30617 0.35165 -0.28218 0.07407 0.00128 36 4PY 0.35165 -0.01072 0.43664 0.00128 0.07292 37 4PZ -0.28217 0.43663 0.18304 -0.00103 0.00160 38 5PX 0.13126 0.07837 -0.06289 0.02165 0.00526 39 5PY 0.07837 0.06065 0.09730 0.00526 0.01691 40 5PZ -0.06287 0.09729 0.10384 -0.00422 0.00653 31 32 33 34 35 31 5PZ 0.01141 32 3 O 1S 0.00100 2.11989 33 2S 0.00313 -0.26659 0.62969 34 3S 0.01768 -0.24058 0.51704 0.52299 35 4PX -0.00103 -0.01940 0.03572 0.15912 0.83019 36 4PY 0.00159 0.03003 -0.05528 -0.24622 -0.01760 37 4PZ 0.07362 -0.02410 0.04436 0.19757 0.01411 38 5PX -0.00422 -0.01559 0.03766 0.04863 0.25227 39 5PY 0.00653 0.02412 -0.05828 -0.07525 0.04711 40 5PZ 0.01980 -0.01936 0.04677 0.06038 -0.03781 36 37 38 39 40 36 4PY 0.84604 37 4PZ -0.02184 0.83633 38 5PX 0.04710 -0.03780 0.08410 39 5PY 0.20982 0.05849 0.02163 0.06461 40 5PZ 0.05850 0.23577 -0.01735 0.02685 0.07653 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ag 1S 1.98073 2 2S 0.00478 0.09708 3 3S 0.00186 0.00255 0.00305 4 4PX 0.00000 0.00000 0.00000 1.99919 5 4PY 0.00000 0.00000 0.00000 0.00000 2.00349 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00147 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00060 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00013 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00010 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00161 0.00036 0.00000 0.00000 24 2S -0.00010 0.02254 -0.00476 -0.00017 -0.00040 25 3S 0.00016 0.05968 -0.00287 -0.00115 -0.00275 26 4PX 0.00003 0.00631 0.00027 -0.00005 -0.00040 27 4PY 0.00006 0.01512 0.00064 -0.00040 -0.00062 28 4PZ 0.00004 0.00972 0.00041 -0.00026 -0.00062 29 5PX 0.00050 0.00185 -0.00025 0.00003 -0.00023 30 5PY 0.00120 0.00442 -0.00060 -0.00023 -0.00020 31 5PZ 0.00077 0.00284 -0.00039 -0.00015 -0.00036 32 3 O 1S 0.00000 0.00001 -0.00006 0.00000 0.00000 33 2S 0.00000 -0.00031 0.00074 0.00000 0.00000 34 3S 0.00000 0.00040 0.00318 0.00000 0.00000 35 4PX 0.00000 -0.00036 -0.00022 0.00000 0.00000 36 4PY 0.00000 -0.00087 -0.00052 0.00000 0.00000 37 4PZ 0.00000 -0.00056 -0.00033 0.00000 0.00000 38 5PX 0.00000 -0.00046 -0.00022 0.00000 0.00000 39 5PY -0.00001 -0.00111 -0.00053 0.00000 0.00002 40 5PZ -0.00001 -0.00071 -0.00034 0.00000 0.00000 6 7 8 9 10 6 4PZ 2.00085 7 5PX 0.00000 0.00345 8 5PY 0.00000 0.00000 0.00810 9 5PZ 0.00114 0.00000 0.00000 0.00524 10 6PX 0.00000 -0.00007 0.00000 0.00000 0.00015 11 6PY 0.00000 0.00000 -0.00015 0.00000 0.00000 12 6PZ -0.00012 0.00000 0.00000 -0.00010 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00027 -0.00064 -0.00041 0.00004 24 2S -0.00025 0.00376 0.00901 0.00579 -0.00064 25 3S -0.00177 0.00843 0.02018 0.01296 -0.00073 26 4PX -0.00026 -0.00097 0.00270 0.00173 0.00014 27 4PY -0.00062 0.00270 0.00078 0.00415 0.00002 28 4PZ -0.00019 0.00173 0.00415 -0.00082 0.00001 29 5PX -0.00015 -0.00032 0.00060 0.00039 0.00019 30 5PY -0.00036 0.00060 -0.00030 0.00092 -0.00005 31 5PZ -0.00001 0.00039 0.00093 -0.00043 -0.00003 32 3 O 1S 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 33 2S 0.00000 0.00004 0.00008 0.00005 0.00017 34 3S 0.00000 0.00056 0.00135 0.00086 0.00054 35 4PX 0.00000 -0.00004 -0.00032 -0.00021 0.00008 36 4PY 0.00000 -0.00032 -0.00060 -0.00049 -0.00004 37 4PZ 0.00000 -0.00021 -0.00049 -0.00019 -0.00002 38 5PX 0.00000 0.00001 -0.00029 -0.00019 0.00014 39 5PY 0.00000 -0.00029 -0.00054 -0.00045 -0.00002 40 5PZ 0.00001 -0.00019 -0.00045 -0.00015 -0.00001 11 12 13 14 15 11 6PY 0.00030 12 6PZ 0.00000 0.00021 13 7D 0 0.00000 0.00000 1.52279 14 7D+1 0.00000 0.00000 0.00000 1.53147 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.52886 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.17393 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.17434 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.17497 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00010 0.00006 0.00000 0.00000 0.00000 24 2S -0.00154 -0.00099 0.00000 -0.00010 -0.00023 25 3S -0.00176 -0.00113 -0.00001 -0.00162 -0.00387 26 4PX 0.00002 0.00001 0.00005 -0.00014 0.00070 27 4PY 0.00007 0.00003 0.00013 0.00070 0.00014 28 4PZ 0.00003 0.00011 0.00057 -0.00011 -0.00025 29 5PX -0.00005 -0.00003 0.00012 0.00019 0.00002 30 5PY 0.00028 -0.00007 0.00029 0.00002 -0.00040 31 5PZ -0.00007 0.00024 0.00089 -0.00003 -0.00006 32 3 O 1S -0.00003 -0.00002 0.00000 0.00000 0.00000 33 2S 0.00040 0.00026 0.00000 0.00000 0.00000 34 3S 0.00128 0.00082 0.00000 0.00001 0.00003 35 4PX -0.00004 -0.00002 0.00000 0.00000 0.00000 36 4PY 0.00001 -0.00005 0.00000 0.00000 0.00000 37 4PZ -0.00005 0.00006 0.00000 0.00000 0.00000 38 5PX -0.00002 -0.00001 0.00000 0.00004 -0.00004 39 5PY 0.00003 -0.00003 -0.00001 -0.00004 0.00008 40 5PZ -0.00003 0.00010 -0.00005 0.00004 0.00010 16 17 18 19 20 16 7D+2 1.52285 17 7D-2 0.00000 1.52851 18 8D 0 0.00000 0.00000 0.11068 19 8D+1 0.00000 0.00000 0.00000 0.11074 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.11199 21 8D+2 0.17407 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.17460 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00000 -0.00001 -0.00003 24 2S -0.00003 -0.00015 0.00000 0.00039 0.00094 25 3S -0.00051 -0.00252 -0.00001 -0.00255 -0.00611 26 4PX 0.00068 -0.00021 0.00014 0.00001 0.00023 27 4PY -0.00007 0.00009 0.00033 0.00023 -0.00073 28 4PZ 0.00014 0.00070 0.00113 -0.00021 -0.00050 29 5PX 0.00062 0.00030 0.00020 0.00045 0.00010 30 5PY 0.00051 -0.00026 0.00047 0.00010 -0.00020 31 5PZ 0.00000 0.00002 0.00141 0.00012 0.00028 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00000 0.00004 0.00010 34 3S 0.00000 0.00002 0.00000 0.00021 0.00051 35 4PX 0.00000 0.00000 0.00000 0.00004 -0.00002 36 4PY 0.00000 0.00000 -0.00001 -0.00002 0.00011 37 4PZ 0.00000 0.00000 -0.00005 0.00005 0.00011 38 5PX -0.00007 0.00006 -0.00004 0.00013 -0.00022 39 5PY 0.00003 0.00005 -0.00009 -0.00022 0.00033 40 5PZ -0.00001 -0.00004 -0.00036 0.00016 0.00039 21 22 23 24 25 21 8D+2 0.11090 22 8D-2 0.00000 0.11140 23 2 C 1S 0.00000 -0.00002 2.09262 24 2S 0.00012 0.00061 -0.05065 0.52728 25 3S -0.00081 -0.00397 -0.03382 0.31343 0.41278 26 4PX 0.00093 0.00002 0.00000 0.00000 0.00000 27 4PY 0.00035 -0.00048 0.00000 0.00000 0.00000 28 4PZ 0.00005 0.00023 0.00000 0.00000 0.00000 29 5PX 0.00094 0.00070 0.00000 0.00000 0.00000 30 5PY 0.00095 -0.00013 0.00000 0.00000 0.00000 31 5PZ 0.00002 0.00010 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00040 0.00190 33 2S 0.00001 0.00006 -0.00038 0.00312 -0.02536 34 3S 0.00007 0.00033 0.00152 -0.04504 -0.04617 35 4PX -0.00006 0.00007 -0.00127 0.01829 -0.00016 36 4PY 0.00003 0.00007 -0.00305 0.04379 -0.00039 37 4PZ 0.00000 -0.00002 -0.00196 0.02821 -0.00025 38 5PX -0.00039 0.00020 -0.00043 0.00413 -0.00037 39 5PY 0.00006 0.00021 -0.00104 0.00989 -0.00088 40 5PZ -0.00004 -0.00022 -0.00067 0.00638 -0.00057 26 27 28 29 30 26 4PX 0.42523 27 4PY 0.00000 0.51834 28 4PZ 0.00000 0.00000 0.46138 29 5PX 0.02253 0.00000 0.00000 0.01031 30 5PY 0.00000 0.01432 0.00000 0.00000 0.01315 31 5PZ 0.00000 0.00000 0.01933 0.00000 0.00000 32 3 O 1S -0.00108 -0.00258 -0.00166 0.00003 0.00007 33 2S 0.01371 0.03283 0.02114 0.00046 0.00111 34 3S -0.00442 -0.01059 -0.00682 0.00394 0.00942 35 4PX 0.02225 0.05300 0.03413 0.01107 0.00007 36 4PY 0.05299 0.00068 0.08171 0.00007 0.00728 37 4PZ 0.03412 0.08171 0.00364 0.00005 0.00011 38 5PX 0.03743 0.01312 0.00845 0.01158 0.00072 39 5PY 0.01312 0.00814 0.02023 0.00072 0.00694 40 5PZ 0.00845 0.02023 0.02352 0.00047 0.00112 31 32 33 34 35 31 5PZ 0.01141 32 3 O 1S 0.00005 2.11989 33 2S 0.00071 -0.07277 0.62969 34 3S 0.00606 -0.04408 0.40881 0.52299 35 4PX 0.00005 0.00000 0.00000 0.00000 0.83019 36 4PY 0.00011 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00958 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00047 0.00000 0.00000 0.00000 0.12765 39 5PY 0.00112 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00964 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.84604 37 4PZ 0.00000 0.83633 38 5PX 0.00000 0.00000 0.08410 39 5PY 0.10617 0.00000 0.00000 0.06461 40 5PZ 0.00000 0.11930 0.00000 0.00000 0.07653 Gross orbital populations: 1 1 1 Ag 1S 1.99001 2 2S 0.22132 3 3S 0.00198 4 4PX 1.99816 5 4PY 1.99843 6 4PZ 1.99826 7 5PX 0.02047 8 5PY 0.04467 9 5PZ 0.02980 10 6PX -0.00027 11 6PY -0.00133 12 6PZ -0.00068 13 7D 0 1.69871 14 7D+1 1.70479 15 7D-1 1.70005 16 7D+2 1.69823 17 7D-2 1.70117 18 8D 0 0.28774 19 8D+1 0.28401 20 8D-1 0.28226 21 8D+2 0.28720 22 8D-2 0.28377 23 2 C 1S 1.99845 24 2S 0.89225 25 3S 0.68741 26 4PX 0.63628 27 4PY 0.75179 28 4PZ 0.68112 29 5PX 0.06737 30 5PY 0.06127 31 5PZ 0.06498 32 3 O 1S 1.99922 33 2S 1.01471 34 3S 0.80582 35 4PX 1.09416 36 4PY 1.13272 37 4PZ 1.10912 38 5PX 0.28548 39 5PY 0.22651 40 5PZ 0.26258 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.059338 0.168874 0.000535 2 C 0.168874 5.042772 0.629287 3 O 0.000535 0.629287 7.300499 Mulliken atomic charges: 1 1 Ag 0.771253 2 C 0.159068 3 O 0.069679 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.771253 2 C 0.159068 3 O 0.069679 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 701.9255 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.4394 Y= 5.2036 Z= -3.5798 Tot= 12.2014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5713 YY= -17.0311 ZZ= -20.9788 XY= -13.0777 XZ= 9.1975 YZ= -6.0702 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.6224 YY= -3.8374 ZZ= -7.7851 XY= -13.0777 XZ= 9.1975 YZ= -6.0702 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 85.8112 YYY= -32.3276 ZZZ= 22.4099 XYY= 25.9176 XXY= 17.6656 XXZ= -14.3557 XZZ= 36.0402 YZZ= -7.9439 YYZ= -1.0730 XYZ= 15.6562 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -471.9663 YYYY= -194.5366 ZZZZ= -123.6825 XXXY= 47.7488 XXXZ= -27.7089 YYYX= 97.8734 YYYZ= 58.3491 ZZZX= -75.0660 ZZZY= 65.0597 XXYY= -83.9300 XXZZ= -94.9406 YYZZ= -47.5540 XXYZ= -14.6283 YYXZ= -5.2622 ZZXY= 26.4360 N-N= 7.358238092517D+01 E-N=-7.177274724934D+02 KE= 1.666837617566D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.50106 29.12494 2 O -10.58261 15.96950 3 O -3.88435 1.75163 4 O -2.52720 2.77978 5 O -2.52324 2.78104 6 O -2.52324 2.78104 7 O -1.41957 2.90138 8 O -0.79413 2.49901 9 O -0.70212 2.04230 10 O -0.70212 2.04229 11 O -0.69761 2.17216 12 O -0.61272 3.37086 13 O -0.61271 3.37085 14 O -0.60901 3.41339 15 O -0.60901 3.41338 16 O -0.57403 2.92832 17 V -0.32443 0.60885 18 V -0.28949 1.79058 19 V -0.28949 1.79059 20 V -0.17318 0.61057 21 V -0.17317 0.61058 22 V -0.12590 0.48648 23 V -0.06820 0.84431 24 V -0.04885 0.25189 25 V -0.04885 0.25188 26 V -0.03633 0.29245 27 V 0.11553 1.27421 28 V 0.11553 1.27421 29 V 0.27066 2.16633 30 V 0.32832 1.98896 31 V 0.32834 1.98897 32 V 0.36817 2.18670 33 V 0.36818 2.18671 34 V 0.42986 2.26594 35 V 0.48133 2.59439 36 V 0.57244 3.46572 37 V 0.58657 2.45964 38 V 0.58657 2.45966 39 V 1.22790 3.16335 40 V 2.15465 2.52736 Total kinetic energy from orbitals= 1.666837617566D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:22:35 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Ag1CONBOp1 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ag 1 S Cor( 4S) 1.99898 -3.87637 2 Ag 1 S Val( 5S) 0.12426 -0.28598 3 Ag 1 S Ryd( 6S) 0.00036 0.61698 4 Ag 1 px Cor( 4p) 1.99965 -2.52289 5 Ag 1 px Val( 5p) 0.00349 -0.16209 6 Ag 1 px Ryd( 6p) 0.00006 0.00684 7 Ag 1 py Cor( 4p) 1.99945 -2.52282 8 Ag 1 py Val( 5p) 0.00819 -0.13963 9 Ag 1 py Ryd( 6p) 0.00010 0.08015 10 Ag 1 pz Cor( 4p) 1.99957 -2.52287 11 Ag 1 pz Val( 5p) 0.00531 -0.15343 12 Ag 1 pz Ryd( 6p) 0.00007 0.03514 13 Ag 1 dxy Val( 4d) 1.98750 -0.61072 14 Ag 1 dxy Ryd( 5d) 0.00011 0.51912 15 Ag 1 dxz Val( 4d) 1.99067 -0.61030 16 Ag 1 dxz Ryd( 5d) 0.00008 0.45883 17 Ag 1 dyz Val( 4d) 1.98539 -0.61098 18 Ag 1 dyz Ryd( 5d) 0.00015 0.59317 19 Ag 1 dx2y2 Val( 4d) 1.98775 -0.61075 20 Ag 1 dx2y2 Ryd( 5d) 0.00004 0.42695 21 Ag 1 dz2 Val( 4d) 1.98857 -0.61065 22 Ag 1 dz2 Ryd( 5d) 0.00003 0.39921 23 C 2 S Cor( 1S) 1.99971 -10.48248 24 C 2 S Val( 2S) 1.51955 -0.68449 25 C 2 S Ryd( 3S) 0.02813 0.50802 26 C 2 px Val( 2p) 0.63502 -0.35436 27 C 2 px Ryd( 3p) 0.00315 0.18608 28 C 2 py Val( 2p) 0.74492 -0.31986 29 C 2 py Ryd( 3p) 0.00670 0.29243 30 C 2 pz Val( 2p) 0.67766 -0.34093 31 C 2 pz Ryd( 3p) 0.00453 0.22715 32 O 3 S Cor( 1S) 1.99987 -19.24766 33 O 3 S Val( 2S) 1.74560 -1.24865 34 O 3 S Ryd( 3S) 0.00449 1.44366 35 O 3 px Val( 2p) 1.49472 -0.59193 36 O 3 px Ryd( 3p) 0.00028 0.47709 37 O 3 py Val( 2p) 1.54194 -0.61268 38 O 3 py Ryd( 3p) 0.00054 0.46191 39 O 3 pz Val( 2p) 1.51305 -0.59999 40 O 3 pz Ryd( 3p) 0.00038 0.47117 [ 28 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on Ag 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ag 1 0.92025 35.99764 10.08112 0.00100 46.07975 C 2 0.38061 1.99971 3.57716 0.04252 5.61939 O 3 -0.30086 1.99987 6.29531 0.00568 8.30086 ======================================================================= * Total * 1.00000 39.99722 19.95359 0.04919 60.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 11.99722 ( 99.9768% of 12) Valence 19.95359 ( 99.7680% of 20) Natural Minimal Basis 59.95081 ( 99.9180% of 60) Natural Rydberg Basis 0.04919 ( 0.0820% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 0.12)4d( 9.94)5p( 0.02) C 2 [core]2S( 1.52)2p( 2.06)3S( 0.03)3p( 0.01) O 3 [core]2S( 1.75)2p( 4.55) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.2741 0.0271 2. C 0.2741 0.0000 2.4217 3. O 0.0271 2.4217 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 0.3012 2. C 2.6958 3. O 2.4488 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.3306 -0.0013 2. C 0.3306 0.0000 1.3877 3. O -0.0013 1.3877 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.3293 2. C 1.7183 3. O 1.3864 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.7452 -0.3413 2. C 0.7452 0.0000 2.7842 3. O -0.3413 2.7842 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 0.4039 2. C 3.5294 3. O 2.4429 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 59.93633 0.06367 6 4 0 6 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on Ag 1 -------------------------------------------------------- Effective Core 28.00000 Core 11.99721 ( 99.977% of 12) Valence Lewis 19.93912 ( 99.696% of 20) ================== ============================ Total Lewis 59.93633 ( 99.894% of 60) ----------------------------------------------------- Valence non-Lewis 0.05091 ( 0.085% of 60) Rydberg non-Lewis 0.01276 ( 0.021% of 60) ================== ============================ Total non-Lewis 0.06367 ( 0.106% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98886) BD ( 1)Ag 1 - C 2 ( 5.82%) 0.2413*Ag 1 s( 87.07%)p 0.13( 11.74%)d 0.01( 1.19%) 0.0000 0.9328 -0.0216 0.0000 0.1542 -0.0052 0.0000 -0.2386 0.0080 0.0000 0.1913 -0.0065 -0.0592 -0.0022 0.0474 0.0018 -0.0734 -0.0027 -0.0267 -0.0010 -0.0035 -0.0001 ( 94.18%) 0.9704* C 2 s( 63.49%)p 0.57( 36.51%) -0.0001 0.7951 -0.0527 -0.2711 -0.0226 0.4194 0.0350 -0.3364 -0.0281 2. (1.99987) BD ( 1) C 2 - O 3 ( 27.19%) 0.5214* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8696 -0.0224 0.4833 -0.0124 -0.0980 0.0025 ( 72.81%) 0.8533* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8698 0.0003 0.4835 0.0002 -0.0980 0.0000 3. (1.99987) BD ( 2) C 2 - O 3 ( 27.19%) 0.5214* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 -0.2019 0.0052 0.5301 -0.0136 0.8232 -0.0212 ( 72.81%) 0.8533* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.2019 -0.0001 0.5302 0.0002 0.8235 0.0003 4. (1.99941) BD ( 3) C 2 - O 3 ( 30.68%) 0.5539* C 2 s( 38.83%)p 1.58( 61.17%) 0.0000 0.5973 0.1779 0.3505 -0.0316 -0.5425 0.0489 0.4354 -0.0393 ( 69.32%) 0.8326* O 3 s( 40.59%)p 1.46( 59.41%) 0.0000 0.6357 0.0419 -0.3469 0.0070 0.5368 -0.0108 -0.4306 0.0087 5. (1.99898) CR ( 1)Ag 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 6. (1.99965) CR ( 2)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0001 0.0000 7. (1.99945) CR ( 3)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0003 0.0000 0.0002 0.0000 8. (1.99957) CR ( 4)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0003 0.0000 9. (1.99971) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99987) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 11. (2.00000) LP ( 1)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2197 -0.0007 -0.3604 0.0012 -0.5951 0.0020 0.5609 -0.0019 -0.3913 0.0013 12. (2.00000) LP ( 2)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6016 -0.0020 0.6471 -0.0022 0.0022 0.0000 -0.1312 0.0004 -0.4495 0.0015 13. (1.99809) LP ( 3)Ag 1 s( 1.07%)p 0.13( 0.14%)d92.71( 98.80%) 0.0002 0.1029 0.0085 0.0001 0.0165 0.0024 -0.0001 -0.0255 -0.0037 0.0001 0.0205 0.0029 0.5405 0.0019 -0.4329 -0.0016 0.6695 0.0024 0.2433 0.0009 0.0326 0.0001 14. (1.98233) LP ( 4)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0004 0.0025 -0.0021 -0.0003 0.0016 -0.0014 0.0000 0.0000 0.0000 -0.3384 -0.0006 0.4699 0.0008 0.3016 0.0005 0.7574 0.0012 0.0040 0.0000 15. (1.98233) LP ( 5)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 -0.0001 0.0000 0.0001 -0.0009 0.0008 -0.0002 0.0014 -0.0012 -0.0004 0.0024 -0.0021 0.4237 0.0007 0.2022 0.0003 -0.3180 -0.0005 0.1862 0.0003 0.8023 0.0013 16. (0.00033) LP*( 6)Ag 1 s( 32.66%)p 0.58( 18.98%)d 1.48( 48.36%) 0.0000 0.0324 0.5705 0.0000 -0.0157 0.1957 0.0000 0.0238 -0.3027 0.0000 -0.0171 0.2425 -0.0064 0.3778 0.0052 -0.3029 -0.0080 0.4685 -0.0029 0.1701 -0.0004 0.0224 17. (0.00029) LP*( 7)Ag 1 s( 29.16%)p 1.17( 34.10%)d 1.26( 36.74%) 0.0000 -0.1610 0.5154 0.0000 0.2132 0.1538 0.0000 -0.3300 -0.2378 0.0000 0.2650 0.1905 -0.0026 -0.3293 0.0021 0.2640 -0.0033 -0.4085 -0.0012 -0.1483 -0.0002 -0.0194 18. (0.00015) LP*( 8)Ag 1 s( 0.00%)p 1.00( 82.74%)d 0.21( 17.26%) 0.0000 0.0000 0.0001 0.0000 0.6776 -0.2936 0.0000 0.4839 -0.2098 0.0000 0.0572 -0.0247 0.0012 -0.1265 -0.0020 0.2011 -0.0011 0.1146 -0.0031 0.3198 -0.0003 0.0275 19. (1.98837) LP ( 1) O 3 s( 59.61%)p 0.68( 40.39%) -0.0003 0.7717 -0.0251 0.2860 0.0055 -0.4425 -0.0085 0.3551 0.0068 20. (0.00015) RY*( 1)Ag 1 s( 0.00%)p 1.00( 82.73%)d 0.21( 17.27%) 0.0000 0.0003 0.0011 0.0000 0.3098 -0.1338 0.0000 -0.3522 0.1519 0.0000 -0.6903 0.2998 0.0018 -0.1865 0.0007 -0.0687 -0.0014 0.1416 0.0005 -0.0527 0.0032 -0.3321 21. (0.00008) RY*( 2)Ag 1 s( 11.40%)p 6.48( 73.83%)d 1.30( 14.77%) 22. (0.00000) RY*( 3)Ag 1 s( 10.85%)p 8.21( 89.08%)d 0.01( 0.07%) 23. (0.00000) RY*( 4)Ag 1 s( 8.10%)p11.33( 91.78%)d 0.01( 0.11%) 24. (0.00000) RY*( 5)Ag 1 s( 19.67%)p 4.07( 80.13%)d 0.01( 0.21%) 25. (0.00000) RY*( 6)Ag 1 s( 0.01%)p99.99( 4.64%)d99.99( 95.35%) 26. (0.00000) RY*( 7)Ag 1 s( 0.00%)p 1.00( 10.09%)d 8.91( 89.91%) 27. (0.00000) RY*( 8)Ag 1 s( 0.02%)p99.99( 9.96%)d99.99( 90.02%) 28. (0.00000) RY*( 9)Ag 1 s( 0.00%)p 1.00( 10.05%)d 8.95( 89.95%) 29. (0.01004) RY*( 1) C 2 s( 57.28%)p 0.75( 42.72%) 0.0000 -0.1035 0.7497 -0.0672 -0.2864 0.1039 0.4432 -0.0834 -0.3556 30. (0.00071) RY*( 2) C 2 s( 40.39%)p 1.48( 59.61%) 0.0000 0.0209 0.6352 -0.0414 0.3450 0.0641 -0.5338 -0.0514 0.4285 31. (0.00034) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0223 0.8689 0.0125 0.4852 -0.0024 -0.0951 32. (0.00034) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.0053 -0.2050 0.0136 0.5284 0.0212 0.8235 33. (0.00085) RY*( 1) O 3 s( 66.24%)p 0.51( 33.76%) 0.0000 -0.0171 0.8137 0.0188 0.2605 -0.0291 -0.4033 0.0234 0.3245 34. (0.00009) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 35. (0.00009) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 36. (0.00006) RY*( 4) O 3 s( 33.56%)p 1.98( 66.44%) 37. (0.00270) BD*( 1)Ag 1 - C 2 ( 94.18%) 0.9704*Ag 1 s( 87.07%)p 0.13( 11.74%)d 0.01( 1.19%) 0.0000 0.9328 -0.0216 0.0000 0.1542 -0.0052 0.0000 -0.2386 0.0080 0.0000 0.1913 -0.0065 -0.0592 -0.0022 0.0474 0.0018 -0.0734 -0.0027 -0.0267 -0.0010 -0.0035 -0.0001 ( 5.82%) -0.2413* C 2 s( 63.49%)p 0.57( 36.51%) -0.0001 0.7951 -0.0527 -0.2711 -0.0226 0.4194 0.0350 -0.3364 -0.0281 38. (0.01743) BD*( 1) C 2 - O 3 ( 72.81%) 0.8533* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8696 -0.0224 0.4833 -0.0124 -0.0980 0.0025 ( 27.19%) -0.5214* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8698 0.0003 0.4835 0.0002 -0.0980 0.0000 39. (0.01743) BD*( 2) C 2 - O 3 ( 72.81%) 0.8533* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 -0.2019 0.0052 0.5301 -0.0136 0.8232 -0.0212 ( 27.19%) -0.5214* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.2019 -0.0001 0.5302 0.0002 0.8235 0.0003 40. (0.01257) BD*( 3) C 2 - O 3 ( 69.32%) 0.8326* C 2 s( 38.83%)p 1.58( 61.17%) 0.0000 0.5973 0.1779 0.3505 -0.0316 -0.5425 0.0489 0.4354 -0.0393 ( 30.68%) -0.5539* O 3 s( 40.59%)p 1.46( 59.41%) 0.0000 0.6357 0.0419 -0.3469 0.0070 0.5368 -0.0108 -0.4306 0.0087 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 2 - O 3 56.0 302.9 95.6 29.1 90.0 95.6 29.1 90.0 3. BD ( 2) C 2 - O 3 56.0 302.9 145.4 290.8 90.0 34.6 110.8 90.0 19. LP ( 1) O 3 -- -- 56.0 302.9 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Ag 1 - C 2 / 33. RY*( 1) O 3 1.90 1.81 0.053 1. BD ( 1)Ag 1 - C 2 / 40. BD*( 3) C 2 - O 3 6.94 1.13 0.079 4. BD ( 3) C 2 - O 3 / 29. RY*( 1) C 2 1.05 1.66 0.037 5. CR ( 1)Ag 1 / 40. BD*( 3) C 2 - O 3 1.60 4.26 0.074 9. CR ( 1) C 2 / 33. RY*( 1) O 3 0.73 11.55 0.082 10. CR ( 1) O 3 / 29. RY*( 1) C 2 4.31 19.43 0.259 13. LP ( 3)Ag 1 / 30. RY*( 2) C 2 0.56 1.39 0.025 14. LP ( 4)Ag 1 / 38. BD*( 1) C 2 - O 3 3.52 0.36 0.032 15. LP ( 5)Ag 1 / 39. BD*( 2) C 2 - O 3 3.52 0.36 0.032 19. LP ( 1) O 3 / 29. RY*( 1) C 2 9.16 1.18 0.093 19. LP ( 1) O 3 / 37. BD*( 1)Ag 1 - C 2 0.83 0.82 0.023 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COAg) 1. BD ( 1)Ag 1 - C 2 1.98886 -0.74119 40(g),33(v) 2. BD ( 1) C 2 - O 3 1.99987 -0.70032 3. BD ( 2) C 2 - O 3 1.99987 -0.70032 4. BD ( 3) C 2 - O 3 1.99941 -1.48014 29(g) 5. CR ( 1)Ag 1 1.99898 -3.87636 40(v) 6. CR ( 2)Ag 1 1.99965 -2.52289 7. CR ( 3)Ag 1 1.99945 -2.52282 8. CR ( 4)Ag 1 1.99957 -2.52286 9. CR ( 1) C 2 1.99971 -10.48255 33(v) 10. CR ( 1) O 3 1.99987 -19.24844 29(v) 11. LP ( 1)Ag 1 2.00000 -0.60901 12. LP ( 2)Ag 1 2.00000 -0.60901 13. LP ( 3)Ag 1 1.99809 -0.61372 30(v) 14. LP ( 4)Ag 1 1.98233 -0.61154 38(v) 15. LP ( 5)Ag 1 1.98233 -0.61154 39(v) 16. LP*( 6)Ag 1 0.00033 1.33605 17. LP*( 7)Ag 1 0.00029 0.25150 18. LP*( 8)Ag 1 0.00015 -0.03991 19. LP ( 1) O 3 1.98837 -0.99377 29(v),37(v) 20. RY*( 1)Ag 1 0.00015 -0.03988 21. RY*( 2)Ag 1 0.00008 -0.02393 22. RY*( 3)Ag 1 0.00000 -0.07244 23. RY*( 4)Ag 1 0.00000 -0.07577 24. RY*( 5)Ag 1 0.00000 -0.06077 25. RY*( 6)Ag 1 0.00000 0.33047 26. RY*( 7)Ag 1 0.00000 0.33332 27. RY*( 8)Ag 1 0.00000 0.33324 28. RY*( 9)Ag 1 0.00000 0.33417 29. RY*( 1) C 2 0.01004 0.18146 30. RY*( 2) C 2 0.00071 0.77149 31. RY*( 3) C 2 0.00034 0.10606 32. RY*( 4) C 2 0.00034 0.10606 33. RY*( 1) O 3 0.00085 1.07219 34. RY*( 2) O 3 0.00009 0.48800 35. RY*( 3) O 3 0.00009 0.48800 36. RY*( 4) O 3 0.00006 0.80164 37. BD*( 1)Ag 1 - C 2 0.00270 -0.17670 38. BD*( 1) C 2 - O 3 0.01743 -0.25215 39. BD*( 2) C 2 - O 3 0.01743 -0.25215 40. BD*( 3) C 2 - O 3 0.01257 0.38792 ------------------------------- Total Lewis 59.93633 ( 99.8939%) Valence non-Lewis 0.05091 ( 0.0848%) Rydberg non-Lewis 0.01276 ( 0.0213%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 1.00000 Sorting of NBOs: 10 9 5 6 8 7 4 19 1 3 Sorting of NBOs: 2 13 14 15 11 12 38 39 37 23 Sorting of NBOs: 22 24 18 20 21 31 32 29 17 25 Sorting of NBOs: 27 26 28 40 34 35 30 36 33 16 Reordering of NBOs for storage: 10 9 5 6 8 7 4 19 1 3 Reordering of NBOs for storage: 2 13 14 15 11 12 38 39 37 18 Reordering of NBOs for storage: 17 40 16 23 22 24 20 21 31 32 Reordering of NBOs for storage: 29 25 27 26 28 34 35 30 36 33 Labels of output orbitals: CR CR CR CR CR CR BD LP BD BD BD LP LP LP LP LP BD* BD* BD* LP* Labels of output orbitals: LP* BD* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 10:22:44 2008, MaxMem= 1468006400 cpu: 8.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) Input z-matrix variables are not compatible with final structure. 1\1\GINC-CO-COMPUTE2\FOpt\RB3LYP\LANL2DZ\C1Ag1O1(1+)\ZNAMESKI\02-Jun-2 008\0\\#P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm\\Ag1CONB Op1\\1,1\Ag,-2.34594754,1.3502585827,-0.9592813286\C,-1.3566032371,-0. 180266292,0.2675595562\O,-0.8390562229,-0.9811222907,0.9102227724\\Ver sion=IA64L-G03RevE.01\HF=-258.7931502\RMSD=8.011e-09\RMSF=7.285e-05\Th ermal=0.\Dipole=-0.7042399,1.0895372,-0.8736108\PG=C01 [X(C1Ag1O1)]\\@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 1 minutes 14.2 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 10:22:44 2008.