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/356761/Gau-5798.inp -scrdir=/scratch/batch/356761/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 5807. 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=Ag1CONBO.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 10:20:10 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) -------- Ag1CONBO -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 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 10:20:12 2008, MaxMem= 1468006400 cpu: 0.7 (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 10:20:12 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 -2.199361 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(2) 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 10:20:14 2008, MaxMem= 1468006400 cpu: 0.5 (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 17 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 10:20:14 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 10:20:15 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 10:20:15 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= 1609.07605691627 of initial guess= 0.7500 Leave Link 401 at Mon Jun 2 10:20:15 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 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= -258.845599985411 DIIS: error= 2.07D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.845599985411 IErMin= 1 ErrMin= 2.07D-01 ErrMax= 2.07D-01 EMaxC= 1.00D-01 BMatC= 1.49D+00 BMatP= 1.49D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.121 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 GapD= 0.121 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.87D-02 MaxDP=4.18D-01 OVMax= 4.51D-01 Cycle 2 Pass 1 IDiag 1: E= -258.880367845761 Delta-E= -0.034767860350 Rises=F Damp=T DIIS: error= 1.81D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.880367845761 IErMin= 2 ErrMin= 1.81D-01 ErrMax= 1.81D-01 EMaxC= 1.00D-01 BMatC= 1.02D+00 BMatP= 1.49D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.321D+01 0.421D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=2.28D-02 MaxDP=3.57D-01 DE=-3.48D-02 OVMax= 8.62D-02 Cycle 3 Pass 1 IDiag 1: E= -258.933176915278 Delta-E= -0.052809069516 Rises=F Damp=F DIIS: error= 4.25D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.933176915278 IErMin= 3 ErrMin= 4.25D-02 ErrMax= 4.25D-02 EMaxC= 1.00D-01 BMatC= 4.49D-01 BMatP= 1.02D+00 IDIUse=3 WtCom= 5.75D-01 WtEn= 4.25D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.518D+01-0.569D+01 0.152D+01 Coeff-En: 0.308D+00 0.277D-02 0.689D+00 Coeff: 0.310D+01-0.327D+01 0.116D+01 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=9.79D-03 MaxDP=1.31D-01 DE=-5.28D-02 OVMax= 2.42D-01 Cycle 4 Pass 1 IDiag 1: E= -259.019920023108 Delta-E= -0.086743107830 Rises=F Damp=F DIIS: error= 1.60D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.019920023108 IErMin= 4 ErrMin= 1.60D-02 ErrMax= 1.60D-02 EMaxC= 1.00D-01 BMatC= 5.74D-02 BMatP= 4.49D-01 IDIUse=3 WtCom= 8.40D-01 WtEn= 1.60D-01 Coeff-Com: -0.202D-01 0.154D-01 0.256D+00 0.748D+00 Coeff-En: 0.000D+00 0.000D+00 0.126D+00 0.874D+00 Coeff: -0.170D-01 0.129D-01 0.235D+00 0.769D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=3.04D-03 MaxDP=3.58D-02 DE=-8.67D-02 OVMax= 7.14D-02 Cycle 5 Pass 1 IDiag 1: E= -259.032878180782 Delta-E= -0.012958157674 Rises=F Damp=F DIIS: error= 2.96D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.032878180782 IErMin= 5 ErrMin= 2.96D-03 ErrMax= 2.96D-03 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 5.74D-02 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.96D-02 Coeff-Com: -0.170D+00 0.192D+00 0.113D-01 0.242D+00 0.725D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.165D+00 0.187D+00 0.110D-01 0.235D+00 0.733D+00 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=4.68D-04 MaxDP=5.72D-03 DE=-1.30D-02 OVMax= 7.33D-03 Cycle 6 Pass 1 IDiag 1: E= -259.033100706212 Delta-E= -0.000222525430 Rises=F Damp=F DIIS: error= 6.70D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.033100706212 IErMin= 6 ErrMin= 6.70D-04 ErrMax= 6.70D-04 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.70D-03 Coeff-Com: -0.124D+00 0.141D+00-0.605D-02 0.128D+00 0.520D+00 0.341D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.735D-01 0.926D+00 Coeff: -0.124D+00 0.140D+00-0.601D-02 0.127D+00 0.517D+00 0.345D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.84D-04 MaxDP=2.84D-03 DE=-2.23D-04 OVMax= 5.77D-03 Cycle 7 Pass 1 IDiag 1: E= -259.033150653319 Delta-E= -0.000049947107 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.033150653319 IErMin= 7 ErrMin= 1.63D-04 ErrMax= 1.63D-04 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 1.41D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: 0.122D-01-0.137D-01-0.327D-02-0.309D-01-0.735D-01-0.211D+00 Coeff-Com: 0.132D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.122D-01-0.137D-01-0.326D-02-0.308D-01-0.733D-01-0.211D+00 Coeff: 0.132D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=5.46D-05 MaxDP=6.33D-04 DE=-4.99D-05 OVMax= 9.44D-04 Cycle 8 Pass 1 IDiag 1: E= -259.033152936150 Delta-E= -0.000002282831 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.033152936150 IErMin= 8 ErrMin= 3.15D-05 ErrMax= 3.15D-05 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 4.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-02-0.342D-02-0.946D-04-0.177D-02-0.122D-01 0.165D-01 Coeff-Com: -0.172D+00 0.117D+01 Coeff: 0.300D-02-0.342D-02-0.946D-04-0.177D-02-0.122D-01 0.165D-01 Coeff: -0.172D+00 0.117D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=2.83D-04 DE=-2.28D-06 OVMax= 3.35D-04 Cycle 9 Pass 1 IDiag 1: E= -259.033153031546 Delta-E= -0.000000095396 Rises=F Damp=F DIIS: error= 7.34D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.033153031546 IErMin= 9 ErrMin= 7.34D-06 ErrMax= 7.34D-06 EMaxC= 1.00D-01 BMatC= 7.15D-09 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.227D-02 0.244D-04 0.282D-02 0.847D-02 0.115D-01 Coeff-Com: -0.709D-01-0.551D-01 0.110D+01 Coeff: -0.201D-02 0.227D-02 0.244D-04 0.282D-02 0.847D-02 0.115D-01 Coeff: -0.709D-01-0.551D-01 0.110D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=4.58D-05 DE=-9.54D-08 OVMax= 6.28D-05 Cycle 10 Pass 1 IDiag 1: E= -259.033153040016 Delta-E= -0.000000008470 Rises=F Damp=F DIIS: error= 4.92D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.033153040016 IErMin=10 ErrMin= 4.92D-06 ErrMax= 4.92D-06 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 7.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-03 0.285D-03 0.468D-04-0.433D-04 0.700D-03-0.338D-02 Coeff-Com: 0.248D-01-0.132D+00-0.228D+00 0.134D+01 Coeff: -0.251D-03 0.285D-03 0.468D-04-0.433D-04 0.700D-03-0.338D-02 Coeff: 0.248D-01-0.132D+00-0.228D+00 0.134D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=3.18D-05 DE=-8.47D-09 OVMax= 3.60D-05 Cycle 11 Pass 1 IDiag 1: E= -259.033153041968 Delta-E= -0.000000001952 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.033153041968 IErMin=11 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 8.06D-11 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.195D-03-0.818D-05-0.258D-03-0.781D-03-0.590D-03 Coeff-Com: 0.486D-02 0.147D-01-0.108D+00-0.100D+00 0.119D+01 Coeff: 0.172D-03-0.195D-03-0.818D-05-0.258D-03-0.781D-03-0.590D-03 Coeff: 0.486D-02 0.147D-01-0.108D+00-0.100D+00 0.119D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=4.82D-07 MaxDP=7.26D-06 DE=-1.95D-09 OVMax= 1.22D-05 Cycle 12 Pass 1 IDiag 1: E= -259.033153042094 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.033153042094 IErMin=12 ErrMin= 4.63D-07 ErrMax= 4.63D-07 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 8.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-04-0.127D-04-0.697D-05 0.234D-04 0.110D-03 0.267D-03 Coeff-Com: -0.154D-02 0.431D-02 0.227D-01-0.657D-01-0.858D-01 0.113D+01 Coeff: 0.111D-04-0.127D-04-0.697D-05 0.234D-04 0.110D-03 0.267D-03 Coeff: -0.154D-02 0.431D-02 0.227D-01-0.657D-01-0.858D-01 0.113D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.55D-06 DE=-1.26D-10 OVMax= 3.27D-06 Cycle 13 Pass 1 IDiag 1: E= -259.033153042102 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -259.033153042102 IErMin=13 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 1.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-05 0.196D-05 0.319D-05-0.553D-05-0.769D-04-0.239D-04 Coeff-Com: 0.145D-03-0.123D-03 0.413D-03 0.148D-01-0.605D-01-0.156D+00 Coeff-Com: 0.120D+01 Coeff: -0.174D-05 0.196D-05 0.319D-05-0.553D-05-0.769D-04-0.239D-04 Coeff: 0.145D-03-0.123D-03 0.413D-03 0.148D-01-0.605D-01-0.156D+00 Coeff: 0.120D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=4.44D-07 DE=-8.30D-12 OVMax= 7.50D-07 Cycle 14 Pass 1 IDiag 1: E= -259.033153042103 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -259.033153042103 IErMin=14 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 1.77D-14 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-05-0.137D-05-0.370D-06 0.217D-06 0.181D-04 0.326D-05 Coeff-Com: 0.132D-04-0.281D-03-0.427D-03-0.111D-02 0.149D-01-0.499D-02 Coeff-Com: -0.300D+00 0.129D+01 Coeff: 0.122D-05-0.137D-05-0.370D-06 0.217D-06 0.181D-04 0.326D-05 Coeff: 0.132D-04-0.281D-03-0.427D-03-0.111D-02 0.149D-01-0.499D-02 Coeff: -0.300D+00 0.129D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=6.23D-09 MaxDP=6.09D-08 DE=-6.82D-13 OVMax= 1.25D-07 SCF Done: E(UB+HF-LYP) = -259.033153042 A.U. after 14 cycles Convg = 0.6226D-08 -V/T = 2.5543 S**2 = 0.7541 KE= 1.666516419219D+02 PE=-7.369964425385D+02 EE= 2.319346494102D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Leave Link 502 at Mon Jun 2 10:20:18 2008, MaxMem= 1468006400 cpu: 6.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25127 -10.33627 -3.65494 -2.30158 -2.28947 Alpha occ. eigenvalues -- -2.28781 -1.16458 -0.58834 -0.49884 -0.47054 Alpha occ. eigenvalues -- -0.46448 -0.38069 -0.37984 -0.37158 -0.37157 Alpha occ. eigenvalues -- -0.33385 -0.17491 Alpha virt. eigenvalues -- -0.08119 -0.07711 -0.01249 0.00140 0.02773 Alpha virt. eigenvalues -- 0.08124 0.09520 0.09800 0.18760 0.29245 Alpha virt. eigenvalues -- 0.31575 0.45652 0.53922 0.53936 0.57494 Alpha virt. eigenvalues -- 0.60666 0.64145 0.70247 0.74147 0.75106 Alpha virt. eigenvalues -- 0.82318 1.67471 3.05088 Beta occ. eigenvalues -- -19.24801 -10.33190 -3.65349 -2.30080 -2.28839 Beta occ. eigenvalues -- -2.28645 -1.15784 -0.57971 -0.48978 -0.46693 Beta occ. eigenvalues -- -0.44505 -0.37739 -0.37432 -0.36837 -0.36825 Beta occ. eigenvalues -- -0.32480 Beta virt. eigenvalues -- -0.10584 -0.07397 -0.05305 -0.00016 0.00823 Beta virt. eigenvalues -- 0.03137 0.08704 0.10474 0.11003 0.19434 Beta virt. eigenvalues -- 0.30193 0.31868 0.46860 0.55003 0.55011 Beta virt. eigenvalues -- 0.58175 0.61608 0.64659 0.71232 0.74990 Beta virt. eigenvalues -- 0.75460 0.83504 1.67914 3.05746 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.25127 -10.33627 -3.65494 -2.30158 -2.28947 1 1 Ag 1S 0.00021 0.00159 0.99388 -0.00020 0.00000 2 2S 0.00023 0.00217 -0.01119 -0.00293 0.00000 3 3S -0.00016 0.00067 0.00406 0.00017 0.00000 4 4PX -0.00002 0.00011 -0.00040 -0.41460 0.77310 5 4PY 0.00003 -0.00020 0.00020 0.66560 0.61584 6 4PZ 0.00000 0.00024 0.00127 -0.61765 0.14471 7 5PX -0.00014 0.00096 -0.00243 -0.00300 0.00452 8 5PY 0.00013 -0.00163 0.00419 0.00491 0.00360 9 5PZ 0.00016 0.00183 -0.00485 -0.00488 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5PX 0.00011 -0.00022 -0.00350 0.02125 -0.00330 30 5PY 0.00120 -0.00118 0.01348 -0.00047 0.01757 31 5PZ -0.00461 0.00648 -0.00569 -0.00406 0.01223 32 3 O 1S 0.00193 -0.00040 -0.00549 -0.00113 0.00346 33 2S -0.00391 0.00063 0.01190 0.00398 -0.00947 34 3S -0.00558 0.00133 0.04628 0.00813 -0.02877 35 4PX -0.00658 0.00791 -0.02563 -0.04046 -0.00521 36 4PY 0.01199 -0.00791 0.01495 -0.02795 -0.02258 37 4PZ 0.00404 -0.00393 -0.01745 0.02855 -0.05349 38 5PX -0.00192 0.00286 -0.01756 -0.02929 -0.00075 39 5PY 0.00349 -0.00207 0.00923 -0.01578 -0.02014 40 5PZ 0.00387 -0.00450 -0.00718 0.01855 -0.03525 16 17 18 19 20 16 7D+2 0.74836 17 7D-2 -0.00163 0.74706 18 8D 0 -0.00009 0.00091 0.05778 19 8D+1 0.00086 0.00410 0.00016 0.05701 20 8D-1 -0.00327 -0.00535 -0.00010 0.00132 0.05583 21 8D+2 0.20870 -0.00130 0.00011 0.00074 -0.00059 22 8D-2 -0.00141 0.20679 0.00024 0.00088 -0.00148 23 2 C 1S 0.00101 0.00338 0.00156 -0.00119 0.00129 24 2S -0.00175 -0.00623 -0.00232 0.00307 -0.00395 25 3S 0.01203 0.00647 -0.02099 -0.00775 0.01905 26 4PX 0.02761 -0.01509 0.00317 0.00986 -0.00118 27 4PY 0.02001 -0.01729 -0.00029 0.00383 0.00613 28 4PZ 0.03025 0.04372 0.00220 -0.00860 0.01517 29 5PX 0.00462 -0.01398 -0.00136 0.00508 -0.00038 30 5PY 0.01224 0.00873 0.00345 0.00007 0.00403 31 5PZ 0.00362 -0.00045 0.00071 -0.00077 0.00182 32 3 O 1S 0.00026 -0.00109 -0.00348 -0.00120 0.00302 33 2S -0.00097 0.00225 0.00794 0.00284 -0.00697 34 3S -0.00330 0.00367 0.01589 0.00220 -0.00897 35 4PX -0.03496 0.01667 -0.00882 -0.01898 0.00275 36 4PY -0.02875 0.02048 0.00413 -0.00626 -0.01502 37 4PZ -0.02719 -0.04525 -0.00537 0.01202 -0.02160 38 5PX -0.01863 0.01237 -0.00480 -0.01041 -0.00004 39 5PY -0.01807 0.00881 0.00183 -0.00480 -0.00725 40 5PZ -0.01564 -0.02287 -0.00312 0.00682 -0.01216 21 22 23 24 25 21 8D+2 0.05825 22 8D-2 -0.00058 0.05734 23 2 C 1S 0.00066 0.00175 1.04816 24 2S -0.00170 -0.00413 -0.10520 0.27322 25 3S 0.00337 0.00176 -0.10298 0.21650 0.25331 26 4PX 0.00588 -0.00570 0.02063 -0.03740 -0.12239 27 4PY 0.00663 -0.00132 -0.02340 0.03928 0.14291 28 4PZ 0.00650 0.01030 -0.01066 0.03272 0.04592 29 5PX 0.00139 -0.00341 0.01138 -0.02621 -0.01998 30 5PY 0.00308 0.00205 -0.01207 0.02608 0.01341 31 5PZ 0.00074 -0.00020 -0.00945 0.02908 0.04973 32 3 O 1S 0.00051 0.00017 0.00531 -0.00352 0.01691 33 2S -0.00113 -0.00019 -0.00960 0.00332 -0.03783 34 3S -0.00082 0.00190 0.01695 -0.06495 -0.06112 35 4PX -0.00930 0.00940 0.02913 -0.07750 0.03345 36 4PY -0.01148 0.00218 -0.04030 0.10658 -0.02766 37 4PZ -0.00942 -0.01404 0.01583 -0.03947 -0.06109 38 5PX -0.00546 0.00460 0.00239 -0.00629 0.01798 39 5PY -0.00590 0.00201 -0.00476 0.01272 -0.01269 40 5PZ -0.00508 -0.00704 0.00748 -0.02053 -0.04212 26 27 28 29 30 26 4PX 0.24428 27 4PY -0.08954 0.27690 28 4PZ -0.02801 0.01395 0.25808 29 5PX 0.02183 0.01673 -0.01166 0.00762 30 5PY 0.02212 0.00457 0.00266 0.00000 0.00734 31 5PZ -0.03458 0.03145 0.08396 -0.00521 -0.00295 32 3 O 1S -0.02192 0.02818 -0.00278 0.00018 -0.00068 33 2S 0.05261 -0.06752 0.00618 0.00216 -0.00169 34 3S 0.00790 -0.00683 -0.01314 0.01032 -0.01054 35 4PX 0.03985 0.26142 -0.01312 0.04014 0.00243 36 4PY 0.26066 -0.09035 0.03666 0.00570 0.04135 37 4PZ -0.00988 0.03259 0.15964 0.00624 0.00616 38 5PX 0.03399 0.07351 0.00544 0.01192 0.00403 39 5PY 0.07207 0.00127 0.00753 0.00560 0.01109 40 5PZ 0.01155 -0.00015 0.03242 0.00432 0.00442 31 32 33 34 35 31 5PZ 0.04703 32 3 O 1S 0.00197 1.05936 33 2S -0.00436 -0.13044 0.30512 34 3S -0.01031 -0.12285 0.26154 0.26356 35 4PX 0.02017 -0.01073 0.01921 0.08172 0.41647 36 4PY -0.01133 0.01447 -0.02604 -0.11148 -0.01576 37 4PZ -0.01374 -0.00426 0.00815 0.03771 -0.02305 38 5PX 0.01098 -0.01083 0.02576 0.03206 0.13669 39 5PY -0.00395 0.01448 -0.03434 -0.04508 0.03001 40 5PZ -0.02470 -0.00374 0.00848 0.02049 -0.02108 36 37 38 39 40 36 4PY 0.41697 37 4PZ 0.01033 0.47886 38 5PX 0.02994 -0.02075 0.05098 39 5PY 0.11565 0.01408 0.01681 0.03879 40 5PZ 0.01450 0.20761 -0.01341 0.00835 0.09797 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 0.98880 2 2S -0.01622 0.08246 3 3S 0.00479 0.00993 0.00536 4 4PX 0.00143 -0.00888 0.00007 0.99990 5 4PY -0.00256 0.01639 0.00028 -0.00255 1.00315 6 4PZ 0.00327 -0.02227 -0.00154 0.00336 -0.00617 7 5PX -0.00318 0.00740 0.00002 0.00390 0.00148 8 5PY 0.00544 -0.01557 -0.00092 0.00159 0.00170 9 5PZ -0.00618 0.02672 0.00381 -0.00246 0.00489 10 6PX 0.00080 0.00070 0.00089 -0.00079 -0.00001 11 6PY -0.00141 -0.00107 -0.00143 -0.00007 -0.00075 12 6PZ 0.00174 0.00083 0.00132 0.00014 -0.00023 13 7D 0 -0.00318 -0.05364 -0.01610 0.00223 -0.00509 14 7D+1 -0.00062 -0.03827 -0.02020 -0.00296 -0.00278 15 7D-1 0.00193 0.07649 0.03605 -0.00257 0.00116 16 7D+2 0.00011 0.01766 0.00955 -0.00210 -0.00144 17 7D-2 -0.00075 0.02218 0.01489 0.00170 0.00053 18 8D 0 -0.00172 -0.01484 -0.00405 0.00068 -0.00141 19 8D+1 -0.00202 -0.01044 -0.00543 -0.00021 -0.00087 20 8D-1 0.00359 0.02109 0.00963 -0.00089 0.00114 21 8D+2 0.00090 0.00497 0.00260 -0.00032 0.00016 22 8D-2 0.00126 0.00662 0.00420 -0.00005 0.00053 23 2 C 1S 0.00577 -0.03796 0.00374 0.00543 -0.00996 24 2S -0.01066 0.08397 -0.00886 -0.01109 0.02025 25 3S -0.00032 0.11628 0.00628 -0.01650 0.03100 26 4PX 0.00143 -0.06222 -0.01165 0.00254 -0.01392 27 4PY -0.00354 0.08642 0.01275 -0.01171 0.01582 28 4PZ 0.00742 -0.03527 0.00799 0.00866 -0.01490 29 5PX -0.00074 -0.00485 0.00051 0.00006 -0.00250 30 5PY 0.00152 0.00709 -0.00084 -0.00248 0.00256 31 5PZ -0.00251 -0.00426 0.00084 0.00224 -0.00391 32 3 O 1S -0.00074 0.00648 -0.00342 -0.00115 0.00218 33 2S 0.00262 -0.01764 0.00678 0.00305 -0.00575 34 3S 0.00277 -0.01553 0.01171 0.00313 -0.00591 35 4PX -0.00029 0.03631 0.01577 -0.00985 0.00292 36 4PY -0.00193 -0.04389 -0.02242 -0.00196 -0.00985 37 4PZ 0.00974 -0.00726 0.01115 0.00929 -0.01483 38 5PX -0.00018 0.00959 0.00399 -0.00390 0.00075 39 5PY -0.00077 -0.01199 -0.00585 -0.00079 -0.00377 40 5PZ 0.00425 -0.00021 0.00361 0.00308 -0.00480 6 7 8 9 10 6 4PZ 1.00679 7 5PX -0.00200 0.00111 8 5PY 0.00431 -0.00153 0.00339 9 5PZ -0.00295 0.00221 -0.00495 0.00955 10 6PX -0.00010 -0.00019 0.00000 0.00043 0.00031 11 6PY 0.00007 0.00016 -0.00015 -0.00065 -0.00026 12 6PZ -0.00059 -0.00023 0.00018 0.00035 0.00023 13 7D 0 0.00227 -0.00146 0.00692 -0.00291 0.00023 14 7D+1 0.00324 0.00533 0.01070 -0.01302 -0.00722 15 7D-1 -0.00675 0.00825 -0.00648 0.02315 0.00132 16 7D+2 -0.00212 0.00590 0.00119 0.00746 -0.00241 17 7D-2 -0.00244 -0.00076 -0.00657 0.01079 0.00503 18 8D 0 0.00125 -0.00046 0.00194 -0.00078 0.00010 19 8D+1 0.00129 0.00144 0.00282 -0.00343 -0.00204 20 8D-1 -0.00255 0.00220 -0.00174 0.00618 0.00039 21 8D+2 -0.00068 0.00160 0.00034 0.00205 -0.00066 22 8D-2 -0.00093 -0.00022 -0.00180 0.00313 0.00144 23 2 C 1S 0.01338 -0.00482 0.00872 -0.01138 0.00132 24 2S -0.02691 0.01268 -0.02228 0.02708 -0.00371 25 3S -0.04376 0.01200 -0.02403 0.03813 -0.00078 26 4PX 0.01808 -0.00029 0.01108 -0.02423 -0.00104 27 4PY -0.02672 0.00670 -0.01203 0.03241 0.00342 28 4PZ 0.01196 -0.00560 0.00901 -0.00444 0.00092 29 5PX 0.00232 -0.00028 0.00198 -0.00175 0.00047 30 5PY -0.00401 0.00175 -0.00179 0.00235 -0.00035 31 5PZ 0.00318 -0.00080 0.00116 0.00030 0.00017 32 3 O 1S -0.00311 0.00052 -0.00060 -0.00021 -0.00159 33 2S 0.00819 -0.00175 0.00234 -0.00060 0.00328 34 3S 0.00841 -0.00390 0.00445 0.00190 0.00488 35 4PX -0.01149 0.00127 -0.00083 0.01422 0.00756 36 4PY 0.01127 0.00381 0.00301 -0.01927 -0.00350 37 4PZ 0.00380 -0.00551 0.00551 0.00929 0.00141 38 5PX -0.00347 0.00080 -0.00062 0.00348 0.00251 39 5PY 0.00343 0.00060 0.00141 -0.00518 -0.00047 40 5PZ -0.00002 -0.00174 0.00137 0.00439 0.00032 11 12 13 14 15 11 6PY 0.00056 12 6PZ -0.00036 0.00044 13 7D 0 -0.00091 -0.00881 0.75488 14 7D+1 0.00099 -0.00373 -0.00272 0.74938 15 7D-1 -0.00878 0.00696 0.00133 0.00647 0.74431 16 7D+2 -0.00532 0.00055 -0.00476 -0.00762 -0.01412 17 7D-2 -0.00305 0.00091 -0.00470 0.01482 -0.01022 18 8D 0 -0.00034 -0.00230 0.20192 -0.00118 0.00212 19 8D+1 0.00030 -0.00103 -0.00035 0.20023 0.00387 20 8D-1 -0.00247 0.00188 0.00051 0.00437 0.19608 21 8D+2 -0.00150 0.00016 -0.00072 0.00012 -0.00380 22 8D-2 -0.00091 0.00031 -0.00091 0.00416 -0.00397 23 2 C 1S -0.00213 0.00201 -0.00152 -0.00142 0.00279 24 2S 0.00596 -0.00558 0.00727 0.00315 -0.00760 25 3S 0.00125 -0.00116 -0.04866 -0.02466 0.05463 26 4PX 0.00416 -0.00222 -0.00627 0.03472 0.02102 27 4PY -0.00302 0.00247 0.02405 0.03121 0.00053 28 4PZ -0.00148 0.00323 0.01679 -0.03395 0.05893 29 5PX -0.00043 0.00052 -0.00633 0.02080 -0.00069 30 5PY 0.00083 -0.00068 0.01196 0.00003 0.01811 31 5PZ -0.00025 0.00035 0.01705 0.00012 -0.00178 32 3 O 1S 0.00216 -0.00069 -0.00454 -0.00114 0.00315 33 2S -0.00442 0.00130 0.00973 0.00415 -0.00896 34 3S -0.00686 0.00310 0.04031 0.00738 -0.02565 35 4PX -0.00430 0.00480 -0.01488 -0.03929 -0.01093 36 4PY 0.01087 -0.00611 0.00787 -0.02805 -0.02022 37 4PZ -0.00184 0.00536 -0.04506 0.02201 -0.03402 38 5PX -0.00066 0.00113 -0.01126 -0.02874 -0.00474 39 5PY 0.00310 -0.00135 0.00604 -0.01644 -0.01892 40 5PZ -0.00034 0.00192 -0.02850 0.01453 -0.02193 16 17 18 19 20 16 7D+2 0.75511 17 7D-2 -0.00031 0.75547 18 8D 0 0.00030 0.00128 0.05414 19 8D+1 0.00079 0.00402 -0.00010 0.05372 20 8D-1 -0.00350 -0.00506 0.00042 0.00149 0.05216 21 8D+2 0.20461 -0.00116 0.00019 0.00074 -0.00080 22 8D-2 -0.00118 0.20301 0.00038 0.00100 -0.00151 23 2 C 1S 0.00079 0.00142 -0.00040 -0.00145 0.00226 24 2S -0.00171 -0.00227 0.00241 0.00386 -0.00655 25 3S 0.01148 0.01201 -0.01365 -0.00583 0.01396 26 4PX 0.02828 -0.01847 -0.00106 0.00896 0.00162 27 4PY 0.02071 -0.01283 0.00383 0.00431 0.00427 28 4PZ 0.02591 0.04172 0.00742 -0.00527 0.00854 29 5PX 0.00548 -0.01423 -0.00201 0.00470 0.00049 30 5PY 0.01255 0.00802 0.00331 0.00035 0.00376 31 5PZ 0.00229 0.00216 0.00492 0.00054 -0.00144 32 3 O 1S 0.00030 -0.00078 -0.00317 -0.00111 0.00280 33 2S -0.00109 0.00152 0.00715 0.00260 -0.00640 34 3S -0.00317 0.00230 0.01423 0.00174 -0.00781 35 4PX -0.03496 0.01861 -0.00632 -0.01772 0.00145 36 4PY -0.02871 0.01825 0.00234 -0.00599 -0.01377 37 4PZ -0.02454 -0.04659 -0.00944 0.00979 -0.01668 38 5PX -0.01906 0.01359 -0.00344 -0.00984 -0.00087 39 5PY -0.01820 0.00803 0.00105 -0.00478 -0.00668 40 5PZ -0.01423 -0.02504 -0.00656 0.00556 -0.00908 21 22 23 24 25 21 8D+2 0.05549 22 8D-2 -0.00056 0.05465 23 2 C 1S 0.00064 0.00104 1.04471 24 2S -0.00173 -0.00261 -0.09553 0.24607 25 3S 0.00296 0.00341 -0.08785 0.17640 0.18901 26 4PX 0.00609 -0.00669 0.01039 -0.01065 -0.08075 27 4PY 0.00672 0.00013 -0.01582 0.01890 0.11097 28 4PZ 0.00517 0.00928 0.01180 -0.02351 -0.04074 29 5PX 0.00165 -0.00337 0.00969 -0.02197 -0.01268 30 5PY 0.00305 0.00179 -0.01282 0.02805 0.01668 31 5PZ 0.00040 0.00042 0.00282 -0.00199 -0.00321 32 3 O 1S 0.00049 0.00027 0.00587 -0.00514 0.01407 33 2S -0.00109 -0.00042 -0.01071 0.00673 -0.03152 34 3S -0.00075 0.00143 0.01317 -0.05461 -0.04499 35 4PX -0.00882 0.00947 0.03516 -0.09208 0.00745 36 4PY -0.01095 0.00140 -0.04382 0.11546 -0.01270 37 4PZ -0.00836 -0.01344 -0.00144 0.00072 0.01424 38 5PX -0.00533 0.00473 0.00624 -0.01574 0.00255 39 5PY -0.00571 0.00169 -0.00647 0.01712 -0.00619 40 5PZ -0.00459 -0.00719 -0.00580 0.01130 0.01274 26 27 28 29 30 26 4PX 0.21232 27 4PY -0.06927 0.25741 28 4PZ 0.02526 -0.03640 0.18181 29 5PX 0.01650 0.02063 -0.00487 0.00701 30 5PY 0.02008 0.00515 0.00708 -0.00051 0.00696 31 5PZ -0.00250 0.00411 0.02791 -0.00045 0.00086 32 3 O 1S -0.02054 0.02729 -0.00635 0.00020 -0.00027 33 2S 0.04927 -0.06518 0.01413 0.00204 -0.00255 34 3S -0.00015 -0.00151 0.00726 0.00927 -0.01222 35 4PX 0.05398 0.24624 -0.04379 0.04342 0.00262 36 4PY 0.24791 -0.08323 0.05883 0.00262 0.04130 37 4PZ -0.05087 0.06772 0.22551 -0.00150 0.00268 38 5PX 0.04292 0.06615 -0.01211 0.01380 0.00450 39 5PY 0.06802 0.00404 0.01652 0.00450 0.01107 40 5PZ -0.02008 0.02652 0.08778 -0.00127 0.00177 31 32 33 34 35 31 5PZ 0.00526 32 3 O 1S 0.00007 1.05909 33 2S -0.00002 -0.12945 0.30160 34 3S 0.00244 -0.12195 0.25912 0.25870 35 4PX -0.00151 -0.01173 0.02200 0.08651 0.40661 36 4PY 0.00268 0.01495 -0.02734 -0.11336 -0.00714 37 4PZ 0.04187 -0.00092 -0.00123 0.02013 0.00889 38 5PX -0.00128 -0.01160 0.02760 0.03614 0.13347 39 5PY 0.00179 0.01497 -0.03537 -0.04727 0.03338 40 5PZ 0.01639 -0.00171 0.00300 0.00800 -0.00089 36 37 38 39 40 36 4PY 0.41412 37 4PZ -0.01089 0.40141 38 5PX 0.03451 -0.00571 0.04944 39 5PY 0.11642 0.00661 0.01893 0.03948 40 5PZ 0.00057 0.16225 -0.00290 0.00305 0.06647 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ag 1S 1.97871 2 2S 0.00305 0.44831 3 3S 0.00487 0.11997 0.08734 4 4PX 0.00000 0.00000 0.00000 1.99938 5 4PY 0.00000 0.00000 0.00000 0.00000 2.00572 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00163 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00064 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00011 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00012 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 -0.00184 0.00087 0.00000 0.00001 24 2S -0.00040 0.02162 -0.01277 -0.00026 -0.00086 25 3S -0.00096 0.04099 -0.02469 -0.00110 -0.00382 26 4PX -0.00016 0.00282 -0.00045 0.00002 -0.00066 27 4PY -0.00039 0.01098 -0.00031 -0.00051 -0.00075 28 4PZ -0.00014 0.02448 0.00348 -0.00042 -0.00108 29 5PX 0.00006 -0.00019 -0.00077 0.00001 -0.00024 30 5PY 0.00066 0.00596 0.00073 -0.00022 0.00001 31 5PZ 0.00272 0.03275 0.01241 -0.00022 -0.00040 32 3 O 1S 0.00000 0.00004 -0.00012 0.00000 0.00000 33 2S 0.00000 -0.00073 0.00155 0.00000 0.00000 34 3S 0.00001 0.00027 0.00748 0.00001 0.00003 35 4PX 0.00000 -0.00035 -0.00007 0.00000 0.00000 36 4PY 0.00000 -0.00127 -0.00062 0.00000 0.00000 37 4PZ 0.00000 -0.00189 -0.00151 0.00000 0.00000 38 5PX 0.00002 0.00081 0.00057 0.00003 0.00002 39 5PY -0.00001 -0.00137 -0.00054 -0.00002 0.00009 40 5PZ -0.00012 -0.00923 -0.00512 -0.00005 -0.00014 6 7 8 9 10 6 4PZ 2.01544 7 5PX 0.00000 0.00349 8 5PY 0.00000 0.00000 0.01614 9 5PZ -0.00284 0.00000 0.00000 0.06670 10 6PX 0.00000 0.00005 0.00000 0.00000 0.00072 11 6PY 0.00000 0.00000 0.00118 0.00000 0.00000 12 6PZ -0.00021 0.00000 0.00000 0.00496 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 -0.00032 -0.00106 -0.00184 0.00003 24 2S -0.00151 0.00432 0.01413 0.02369 -0.00047 25 3S -0.00716 0.00689 0.02577 0.05449 0.00015 26 4PX -0.00120 -0.00074 0.00219 0.00579 -0.00032 27 4PY -0.00279 0.00105 -0.00175 0.01117 0.00010 28 4PZ -0.00014 -0.00005 -0.00168 0.00017 -0.00008 29 5PX -0.00032 -0.00070 0.00084 0.00134 0.00025 30 5PY -0.00062 0.00037 -0.00043 -0.00012 -0.00004 31 5PZ 0.00022 -0.00104 -0.00535 0.00749 -0.00015 32 3 O 1S 0.00000 0.00001 0.00003 0.00001 -0.00004 33 2S 0.00000 -0.00022 -0.00050 -0.00025 0.00044 34 3S 0.00003 -0.00122 -0.00271 -0.00124 0.00135 35 4PX 0.00000 0.00000 -0.00033 -0.00116 0.00029 36 4PY 0.00000 0.00021 -0.00031 -0.00178 -0.00011 37 4PZ 0.00000 0.00052 0.00144 0.00029 0.00000 38 5PX 0.00007 0.00009 -0.00097 -0.00213 0.00055 39 5PY 0.00009 0.00009 -0.00055 -0.00253 -0.00009 40 5PZ -0.00007 0.00122 0.00385 0.00019 0.00008 11 12 13 14 15 11 6PY 0.00153 12 6PZ 0.00000 0.00168 13 7D 0 0.00000 0.00000 1.51490 14 7D+1 0.00000 0.00000 0.00000 1.48976 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.48045 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 0.17418 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.17174 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16860 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 0.00008 0.00007 0.00000 0.00000 -0.00001 24 2S -0.00126 -0.00113 -0.00003 0.00013 0.00034 25 3S 0.00065 0.00158 -0.00226 -0.00143 -0.00590 26 4PX 0.00014 0.00013 -0.00009 0.00034 0.00123 27 4PY -0.00061 0.00023 0.00123 0.00231 -0.00022 28 4PZ -0.00023 0.00087 0.00000 0.00253 0.00810 29 5PX -0.00001 -0.00002 0.00023 0.00141 -0.00011 30 5PY 0.00063 -0.00018 0.00106 -0.00001 0.00004 31 5PZ -0.00047 0.00188 0.00040 0.00004 0.00018 32 3 O 1S -0.00007 -0.00001 0.00000 0.00000 0.00000 33 2S 0.00088 0.00015 0.00000 0.00000 0.00000 34 3S 0.00282 0.00074 -0.00003 0.00003 0.00017 35 4PX -0.00015 -0.00013 0.00000 0.00001 0.00000 36 4PY 0.00014 -0.00022 0.00000 -0.00001 0.00001 37 4PZ 0.00003 0.00002 0.00000 0.00000 -0.00001 38 5PX -0.00018 -0.00020 0.00001 0.00024 -0.00006 39 5PY 0.00027 -0.00026 0.00001 -0.00036 0.00054 40 5PZ 0.00027 -0.00023 -0.00019 -0.00018 -0.00047 16 17 18 19 20 16 7D+2 1.50347 17 7D-2 0.00000 1.50253 18 8D 0 0.00000 0.00000 0.11193 19 8D+1 0.00000 0.00000 0.00000 0.11073 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.10799 21 8D+2 0.17514 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.17366 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00003 -0.00010 -0.00023 24 2S 0.00004 0.00016 0.00001 0.00115 0.00304 25 3S -0.00032 -0.00042 -0.00339 -0.00200 -0.00853 26 4PX 0.00127 0.00014 -0.00022 0.00185 0.00006 27 4PY 0.00014 0.00055 0.00064 0.00117 -0.00074 28 4PZ 0.00123 0.00316 0.00090 0.00122 0.00365 29 5PX 0.00031 0.00078 0.00041 0.00208 0.00001 30 5PY 0.00068 0.00001 0.00143 0.00005 0.00058 31 5PZ 0.00010 0.00005 0.00129 0.00000 0.00001 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 33 2S 0.00000 0.00000 -0.00004 0.00007 0.00028 34 3S 0.00001 -0.00002 -0.00028 0.00019 0.00120 35 4PX -0.00001 0.00000 0.00001 0.00026 0.00008 36 4PY 0.00000 -0.00001 0.00000 -0.00024 0.00069 37 4PZ 0.00000 -0.00001 -0.00014 -0.00021 -0.00055 38 5PX -0.00027 0.00014 0.00009 0.00045 -0.00010 39 5PY 0.00008 -0.00020 0.00005 -0.00103 0.00160 40 5PZ -0.00014 -0.00054 -0.00070 -0.00045 -0.00118 21 22 23 24 25 21 8D+2 0.11374 22 8D-2 0.00000 0.11199 23 2 C 1S -0.00002 -0.00009 2.09287 24 2S 0.00028 0.00092 -0.05034 0.51929 25 3S -0.00046 -0.00063 -0.03438 0.31315 0.44232 26 4PX 0.00151 0.00101 0.00000 0.00000 0.00000 27 4PY 0.00106 0.00004 0.00000 0.00000 0.00000 28 4PZ 0.00099 0.00282 0.00000 0.00000 0.00000 29 5PX 0.00050 0.00119 0.00000 0.00000 0.00000 30 5PY 0.00107 0.00014 0.00000 0.00000 0.00000 31 5PZ 0.00008 0.00002 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00024 0.00173 33 2S 0.00002 0.00001 -0.00026 0.00200 -0.02133 34 3S 0.00004 -0.00021 0.00218 -0.04691 -0.06009 35 4PX -0.00022 0.00018 -0.00180 0.02771 -0.00438 36 4PY 0.00008 -0.00008 -0.00307 0.04729 -0.00564 37 4PZ -0.00015 -0.00053 -0.00008 0.00129 0.00102 38 5PX -0.00091 0.00028 -0.00084 0.00810 -0.00671 39 5PY -0.00003 -0.00038 -0.00142 0.01430 -0.00805 40 5PZ -0.00045 -0.00153 -0.00003 0.00069 0.00196 26 27 28 29 30 26 4PX 0.45660 27 4PY 0.00000 0.53431 28 4PZ 0.00000 0.00000 0.43988 29 5PX 0.02065 0.00000 0.00000 0.01462 30 5PY 0.00000 0.00524 0.00000 0.00000 0.01430 31 5PZ 0.00000 0.00000 0.06028 0.00000 0.00000 32 3 O 1S -0.00176 -0.00300 -0.00008 0.00002 0.00006 33 2S 0.02223 0.03775 0.00090 0.00103 0.00136 34 3S 0.00201 0.00282 -0.00031 0.00731 0.01106 35 4PX -0.00118 0.11195 0.00196 0.00952 0.00043 36 4PY 0.11215 0.02271 0.00429 0.00072 0.00561 37 4PZ 0.00209 0.00451 0.05762 -0.00006 0.00015 38 5PX 0.01384 0.03606 0.00027 0.01144 0.00185 39 5PY 0.03618 0.00022 0.00127 0.00219 0.00728 40 5PZ 0.00034 0.00139 0.04444 -0.00010 0.00027 31 32 33 34 35 31 5PZ 0.05229 32 3 O 1S 0.00002 2.11844 33 2S -0.00022 -0.07094 0.60672 34 3S -0.00060 -0.04485 0.41167 0.52226 35 4PX -0.00025 0.00000 0.00000 0.00000 0.82309 36 4PY -0.00015 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00498 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00033 0.00000 0.00000 0.00000 0.13670 39 5PY -0.00010 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00502 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.83109 37 4PZ 0.00000 0.88026 38 5PX 0.00000 0.00000 0.10042 39 5PY 0.11743 0.00000 0.00000 0.07827 40 5PZ 0.00000 0.18715 0.00000 0.00000 0.16444 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Ag 1S 1.98792 0.99396 0.99396 -0.00001 2 2S 0.69516 0.52545 0.16971 0.35574 3 3S 0.19227 0.17702 0.01525 0.16177 4 4PX 1.99817 0.99901 0.99916 -0.00016 5 4PY 1.99844 0.99912 0.99931 -0.00019 6 4PZ 1.99902 0.99939 0.99963 -0.00024 7 5PX 0.01567 0.00868 0.00699 0.00169 8 5PY 0.05056 0.03241 0.01814 0.01427 9 5PZ 0.16240 0.12363 0.03877 0.08486 10 6PX 0.00262 0.00157 0.00105 0.00053 11 6PY 0.00552 0.00418 0.00134 0.00285 12 6PZ 0.00973 0.00948 0.00025 0.00924 13 7D 0 1.68940 0.84763 0.84177 0.00586 14 7D+1 1.66653 0.82992 0.83661 -0.00669 15 7D-1 1.65287 0.82363 0.82924 -0.00560 16 7D+2 1.68172 0.83837 0.84335 -0.00497 17 7D-2 1.67999 0.83673 0.84326 -0.00654 18 8D 0 0.28621 0.14466 0.14154 0.00312 19 8D+1 0.28693 0.14610 0.14083 0.00527 20 8D-1 0.27645 0.14053 0.13592 0.00460 21 8D+2 0.29226 0.14837 0.14389 0.00448 22 8D-2 0.28882 0.14674 0.14208 0.00466 23 2 C 1S 1.99841 0.99923 0.99918 0.00005 24 2S 0.88745 0.45944 0.42801 0.03142 25 3S 0.68706 0.35599 0.33107 0.02491 26 4PX 0.67782 0.35510 0.32272 0.03239 27 4PY 0.77657 0.39700 0.37957 0.01743 28 4PZ 0.66029 0.37629 0.28401 0.09228 29 5PX 0.07441 0.03763 0.03678 0.00086 30 5PY 0.05940 0.03073 0.02867 0.00206 31 5PZ 0.16292 0.12155 0.04137 0.08018 32 3 O 1S 1.99922 0.99961 0.99961 -0.00001 33 2S 0.99257 0.49802 0.49454 0.00348 34 3S 0.81524 0.40638 0.40886 -0.00248 35 4PX 1.10216 0.55538 0.54678 0.00859 36 4PY 1.12894 0.56540 0.56353 0.00187 37 4PZ 1.13622 0.60754 0.52868 0.07886 38 5PX 0.29934 0.14709 0.15225 -0.00516 39 5PY 0.24298 0.11955 0.12343 -0.00388 40 5PZ 0.38035 0.19148 0.18888 0.00260 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.665451 0.272081 -0.018885 2 C 0.272081 5.195674 0.516591 3 O -0.018885 0.516591 7.599302 Mulliken atomic charges: 1 1 Ag 0.081353 2 C 0.015655 3 O -0.097008 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.081353 2 C 0.015655 3 O -0.097008 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.648304 -0.009036 -0.004729 2 C -0.009036 0.384529 -0.093905 3 O -0.004729 -0.093905 0.182506 Mulliken atomic spin densities: 1 1 Ag 0.634539 2 C 0.281589 3 O 0.083872 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 657.9191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7084 Y= 0.8933 Z= -0.0155 Tot= 1.1402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9721 YY= -31.6765 ZZ= -32.9943 XY= -0.5700 XZ= -0.3511 YZ= 1.0505 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2422 YY= -0.4622 ZZ= -1.7800 XY= -0.5700 XZ= -0.3511 YZ= 1.0505 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 166.8688 YYY= -54.3021 ZZZ= 43.8902 XYY= 56.5111 XXY= -17.7322 XXZ= 14.3428 XZZ= 61.3497 YZZ= -20.7353 YYZ= 13.6791 XYZ= -1.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.7531 YYYY= -233.0931 ZZZZ= -183.0242 XXXY= 140.8865 XXXZ= -110.5023 YYYX= 142.0997 YYYZ= 81.9368 ZZZX= -116.2256 ZZZY= 83.9112 XXYY= -155.7457 XXZZ= -159.0151 YYZZ= -71.9602 XXYZ= 27.7952 YYXZ= -37.8390 ZZXY= 53.2091 N-N= 7.937699816420D+01 E-N=-7.369964420140D+02 KE= 1.666516419219D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.25127 29.12355 2 O -10.33627 15.96782 3 O -3.65494 1.75219 4 O -2.30158 2.77587 5 O -2.28947 2.78070 6 O -2.28781 2.78065 7 O -1.16458 2.83724 8 O -0.58834 2.36698 9 O -0.49884 2.21431 10 O -0.47054 1.98037 11 O -0.46448 2.10476 12 O -0.38069 3.30375 13 O -0.37984 3.32702 14 O -0.37158 3.38655 15 O -0.37157 3.38635 16 O -0.33385 2.72249 17 O -0.17491 0.96921 18 V -0.08119 1.57744 19 V -0.07711 1.39045 20 V -0.01249 0.37039 21 V 0.00140 0.60870 22 V 0.02773 0.32330 23 V 0.08124 0.33340 24 V 0.09520 0.46539 25 V 0.09800 0.42383 26 V 0.18760 1.35261 27 V 0.29245 1.40719 28 V 0.31575 1.29271 29 V 0.45652 2.08146 30 V 0.53922 2.03448 31 V 0.53936 2.02295 32 V 0.57494 2.09334 33 V 0.60666 2.26282 34 V 0.64145 2.80594 35 V 0.70247 2.65550 36 V 0.74147 3.05026 37 V 0.75106 2.49456 38 V 0.82318 2.57857 39 V 1.67471 4.03177 40 V 3.05088 1.68655 Orbital energies and kinetic energies (beta): 1 2 1 O -19.24801 29.12618 2 O -10.33190 15.97021 3 O -3.65349 1.75227 4 O -2.30080 2.77727 5 O -2.28839 2.78157 6 O -2.28645 2.78164 7 O -1.15784 2.82748 8 O -0.57971 2.37123 9 O -0.48978 2.27039 10 O -0.46693 1.98453 11 O -0.44505 2.09588 12 O -0.37739 3.32395 13 O -0.37432 3.33062 14 O -0.36837 3.40655 15 O -0.36825 3.40438 16 O -0.32480 2.66767 17 V -0.10584 0.84233 18 V -0.07397 1.58609 19 V -0.05305 1.31178 20 V -0.00016 0.47788 21 V 0.00823 0.54984 22 V 0.03137 0.31788 23 V 0.08704 0.35671 24 V 0.10474 0.49740 25 V 0.11003 0.47062 26 V 0.19434 1.30399 27 V 0.30193 1.43544 28 V 0.31868 1.29893 29 V 0.46860 2.08765 30 V 0.55003 2.02080 31 V 0.55011 2.00472 32 V 0.58175 2.08897 33 V 0.61608 2.26404 34 V 0.64659 2.85873 35 V 0.71232 2.62400 36 V 0.74990 3.06629 37 V 0.75460 2.47833 38 V 0.83504 2.58423 39 V 1.67914 4.03833 40 V 3.05746 1.68663 Total kinetic energy from orbitals= 1.666516419219D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00010 -0.01790 -0.00639 -0.00597 2 C(13) 0.17851 200.67980 71.60754 66.93957 3 O(17) 0.03488 -21.14501 -7.54506 -7.05322 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.019621 0.018490 -0.038111 2 Atom -0.036643 -0.071761 0.108404 3 Atom -0.182928 -0.239079 0.422007 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.010038 -0.006363 0.019394 2 Atom -0.067556 -0.163499 0.151419 3 Atom -0.089092 -0.284859 0.186429 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0443 0.961 0.343 0.320 0.0501 -0.2875 0.9565 1 Ag(107 Bbb 0.0104 -0.226 -0.081 -0.076 0.7741 0.6163 0.1448 Bcc 0.0338 -0.734 -0.262 -0.245 -0.6311 0.7331 0.2534 Baa -0.1683 -22.586 -8.059 -7.534 -0.4184 0.6696 -0.6136 2 C(13) Bbb -0.1210 -16.240 -5.795 -5.417 0.7740 0.6164 0.1448 Bcc 0.2893 38.826 13.854 12.951 -0.4752 0.4144 0.7762 Baa -0.3072 22.226 7.931 7.414 0.7740 0.6164 0.1448 3 O(17) Bbb -0.2794 20.214 7.213 6.743 -0.5199 0.7492 -0.4103 Bcc 0.5865 -42.440 -15.144 -14.156 -0.3614 0.2423 0.9004 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:20:19 2008, MaxMem= 1468006400 cpu: 2.4 (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: Ag1CONBO Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Ag 1 S Cor( 4S) 1.99687 2 Ag 1 S Val( 5S) 0.87526 3 Ag 1 S Ryd( 6S) 0.00444 4 Ag 1 px Cor( 4p) 1.99893 5 Ag 1 px Val( 5p) 0.00578 6 Ag 1 px Ryd( 6p) 0.00025 7 Ag 1 py Cor( 4p) 1.99808 8 Ag 1 py Val( 5p) 0.02348 9 Ag 1 py Ryd( 6p) 0.00039 10 Ag 1 pz Cor( 4p) 1.99815 11 Ag 1 pz Val( 5p) 0.07764 12 Ag 1 pz Ryd( 6p) 0.00032 13 Ag 1 dxy Val( 4d) 1.97382 14 Ag 1 dxy Ryd( 5d) 0.00007 15 Ag 1 dxz Val( 4d) 1.96159 16 Ag 1 dxz Ryd( 5d) 0.00016 17 Ag 1 dyz Val( 4d) 1.94574 18 Ag 1 dyz Ryd( 5d) 0.00030 19 Ag 1 dx2y2 Val( 4d) 1.97685 20 Ag 1 dx2y2 Ryd( 5d) 0.00005 21 Ag 1 dz2 Val( 4d) 1.98038 22 Ag 1 dz2 Ryd( 5d) 0.00018 23 C 2 S Cor( 1S) 1.99969 24 C 2 S Val( 2S) 1.50662 25 C 2 S Ryd( 3S) 0.02206 26 C 2 px Val( 2p) 0.68750 27 C 2 px Ryd( 3p) 0.00495 28 C 2 py Val( 2p) 0.75719 29 C 2 py Ryd( 3p) 0.00865 30 C 2 pz Val( 2p) 0.74792 31 C 2 pz Ryd( 3p) 0.00804 32 O 3 S Cor( 1S) 1.99988 33 O 3 S Val( 2S) 1.74459 34 O 3 S Ryd( 3S) 0.00310 35 O 3 px Val( 2p) 1.54159 36 O 3 px Ryd( 3p) 0.00078 37 O 3 py Val( 2p) 1.57584 38 O 3 py Ryd( 3p) 0.00088 39 O 3 pz Val( 2p) 1.57000 40 O 3 pz Ryd( 3p) 0.00202 [ 28 electrons found in the effective core potential] WARNING: 4 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 0.18128 35.99203 10.82053 0.00616 46.81872 C 2 0.25738 1.99969 3.69923 0.04370 5.74262 O 3 -0.43867 1.99988 6.43201 0.00678 8.43867 ======================================================================= * Total * 0.00000 39.99159 20.95177 0.05664 61.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 11.99159 ( 99.9299% of 12) Valence 20.95177 ( 99.7703% of 21) Natural Minimal Basis 60.94336 ( 99.9071% of 61) Natural Rydberg Basis 0.05664 ( 0.0929% of 61) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 0.88)4d( 9.84)5p( 0.11) C 2 [core]2S( 1.51)2p( 2.19)3S( 0.02)3p( 0.02) O 3 [core]2S( 1.74)2p( 4.69) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.5943 0.0997 2. C 0.5943 0.0000 2.1274 3. O 0.0997 2.1274 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 0.6940 2. C 2.7217 3. O 2.2271 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.5617 -0.0165 2. C 0.5617 0.0000 1.2936 3. O -0.0165 1.2936 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.5452 2. C 1.8552 3. O 1.2771 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 1.0044 -0.3985 2. C 1.0044 0.0000 2.7452 3. O -0.3985 2.7452 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 0.6059 2. C 3.7496 3. O 2.3467 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ag 1 S Cor( 4S) 0.99889 -3.62926 2 Ag 1 S Val( 5S) 0.72124 -0.14964 3 Ag 1 S Ryd( 6S) 0.00278 0.88698 4 Ag 1 px Cor( 4p) 0.99945 -2.28907 5 Ag 1 px Val( 5p) 0.00375 0.01620 6 Ag 1 px Ryd( 6p) 0.00013 0.13507 7 Ag 1 py Cor( 4p) 0.99899 -2.28990 8 Ag 1 py Val( 5p) 0.01759 0.03642 9 Ag 1 py Ryd( 6p) 0.00022 0.25227 10 Ag 1 pz Cor( 4p) 0.99908 -2.28678 11 Ag 1 pz Val( 5p) 0.06783 0.05839 12 Ag 1 pz Ryd( 6p) 0.00012 0.35177 13 Ag 1 dxy Val( 4d) 0.98588 -0.37677 14 Ag 1 dxy Ryd( 5d) 0.00004 0.64344 15 Ag 1 dxz Val( 4d) 0.98010 -0.37478 16 Ag 1 dxz Ryd( 5d) 0.00008 0.72183 17 Ag 1 dyz Val( 4d) 0.97239 -0.37740 18 Ag 1 dyz Ryd( 5d) 0.00016 0.95322 19 Ag 1 dx2y2 Val( 4d) 0.98813 -0.37683 20 Ag 1 dx2y2 Ryd( 5d) 0.00003 0.60270 21 Ag 1 dz2 Val( 4d) 0.99430 -0.37757 22 Ag 1 dz2 Ryd( 5d) 0.00012 0.74722 23 C 2 S Cor( 1S) 0.99988 -10.23385 24 C 2 S Val( 2S) 0.78648 -0.47137 25 C 2 S Ryd( 3S) 0.01111 0.94971 26 C 2 px Val( 2p) 0.36057 -0.12201 27 C 2 px Ryd( 3p) 0.00249 0.39000 28 C 2 py Val( 2p) 0.38535 -0.09050 29 C 2 py Ryd( 3p) 0.00431 0.53727 30 C 2 pz Val( 2p) 0.44797 -0.19010 31 C 2 pz Ryd( 3p) 0.00751 0.57219 32 O 3 S Cor( 1S) 0.99994 -19.00858 33 O 3 S Val( 2S) 0.87317 -1.01657 34 O 3 S Ryd( 3S) 0.00157 1.62583 35 O 3 px Val( 2p) 0.77331 -0.37709 36 O 3 px Ryd( 3p) 0.00041 0.66032 37 O 3 py Val( 2p) 0.78748 -0.39462 38 O 3 py Ryd( 3p) 0.00044 0.65146 39 O 3 pz Val( 2p) 0.82525 -0.36369 40 O 3 pz Ryd( 3p) 0.00146 0.71405 [ 14 electrons found in the effective core potential] WARNING: 2 low occupancy (<0.9990e) core orbitals found on Ag 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ag 1 -0.23130 17.99640 5.73121 0.00369 23.73130 C 2 -0.00567 0.99988 1.98038 0.02541 3.00567 O 3 -0.26303 0.99994 3.25921 0.00388 4.26303 ======================================================================= * Total * -0.50000 19.99622 10.97080 0.03298 31.00000 Natural Population -------------------------------------------------------- Effective Core 14.00000 Core 5.99622 ( 99.9370% of 6) Valence 10.97080 ( 99.7345% of 11) Natural Minimal Basis 30.96702 ( 99.8936% of 31) Natural Rydberg Basis 0.03298 ( 0.1064% of 31) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 0.72)4d( 4.92)5p( 0.09) C 2 [core]2S( 0.79)2p( 1.19)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.87)2p( 2.39) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.2166 0.0577 2. C 0.2166 0.0000 0.4954 3. O 0.0577 0.4954 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 0.2743 2. C 0.7121 3. O 0.5531 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.2848 -0.0111 2. C 0.2848 0.0000 0.6144 3. O -0.0111 0.6144 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.2736 2. C 0.8991 3. O 0.6032 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.3063 -0.1229 2. C 0.3063 0.0000 1.2734 3. O -0.1229 1.2734 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 0.1834 2. C 1.5797 3. O 1.1504 NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 30.63406 0.36594 6 3 0 8 1 1 0.22 2(2) 0.90 30.69016 0.30984 6 4 0 7 1 0 0.06 3(3) 0.90 30.36650 0.63350 6 4 0 7 3 2 0.22 4(4) 0.90 30.69016 0.30984 6 4 0 7 1 0 0.06 5(1) 0.80 30.75006 0.24994 6 3 0 8 0 1 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 2 low occupancy (<0.9990e) core orbitals found on Ag 1 -------------------------------------------------------- Effective Core 14.00000 Core 5.99621 ( 99.937% of 6) Valence Lewis 10.75385 ( 97.762% of 11) ================== ============================ Total Lewis 30.75006 ( 99.194% of 31) ----------------------------------------------------- Valence non-Lewis 0.23406 ( 0.755% of 31) Rydberg non-Lewis 0.01588 ( 0.051% of 31) ================== ============================ Total non-Lewis 0.24994 ( 0.806% of 31) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99830) BD ( 1)Ag 1 - C 2 ( 66.43%) 0.8150*Ag 1 s( 78.68%)p 0.07( 5.72%)d 0.20( 15.60%) 0.0000 0.8870 0.0097 0.0000 -0.0258 -0.0093 0.0000 0.0845 0.0133 0.0000 -0.2216 -0.0068 -0.2035 0.0009 0.1831 -0.0022 -0.2645 0.0077 -0.0949 0.0013 -0.0437 -0.0111 ( 33.57%) 0.5794* C 2 s( 1.53%)p64.37( 98.47%) 0.0000 0.1236 -0.0035 0.0753 0.0100 0.1340 0.0159 -0.9727 -0.1209 2. (0.99993) BD ( 1) C 2 - O 3 ( 26.83%) 0.5180* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7738 -0.0176 0.6162 -0.0140 0.1447 -0.0033 ( 73.17%) 0.8554* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0010 0.6164 -0.0008 0.1448 -0.0002 3. (0.99869) BD ( 2) C 2 - O 3 ( 30.09%) 0.5486* C 2 s( 27.19%)p 2.68( 72.81%) 0.0002 0.4974 0.1566 0.5266 -0.0547 -0.6648 0.0728 0.0147 -0.0176 ( 69.91%) 0.8361* O 3 s( 40.30%)p 1.48( 59.70%) 0.0000 0.6337 0.0376 -0.4459 0.0142 0.6031 -0.0183 -0.1838 0.0021 4. (0.99889) 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 0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0005 0.0000 5. (0.99944) 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 -0.0003 0.0000 0.0006 0.0000 0.0004 0.0000 0.0006 0.0000 0.0002 0.0000 6. (0.99899) 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 -0.0002 0.0000 0.0005 0.0000 0.0003 0.0000 0.0005 0.0000 0.0001 0.0000 7. (0.99908) 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 0.0000 0.0000 0.0001 0.0000 0.0004 0.0000 8. (0.99988) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 9. (0.99994) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 10. (1.00000) LP ( 1)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0002 0.0000 0.0000 0.0006 -0.0003 0.0000 0.0005 -0.0002 0.0000 0.0000 0.0000 -0.1381 -0.0002 -0.4659 0.0007 -0.4566 0.0005 0.7331 0.0004 -0.1342 0.0001 11. (1.00000) LP ( 2)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0021 0.0005 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0002 0.0000 -0.0013 0.0002 -0.7569 -0.0002 -0.4276 0.0002 0.2944 -0.0001 -0.1649 -0.0001 0.3611 -0.0010 12. (0.99919) LP ( 3)Ag 1 s( 15.58%)p 0.01( 0.09%)d 5.41( 84.33%) -0.0001 0.3946 0.0108 0.0000 0.0045 0.0007 0.0000 0.0014 -0.0010 0.0000 -0.0297 0.0007 0.4259 0.0028 -0.4212 -0.0021 0.6603 0.0039 0.2148 0.0013 -0.0487 -0.0013 13. (0.99706) LP ( 4)Ag 1 s( 0.27%)p 1.37( 0.37%)d99.99( 99.35%) -0.0006 0.0521 0.0050 0.0000 -0.0109 0.0012 0.0000 0.0263 -0.0007 -0.0004 -0.0539 -0.0035 0.3489 0.0016 -0.0418 -0.0001 -0.2372 -0.0004 0.0562 0.0003 0.9004 0.0024 14. (0.97609) LP ( 5)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0010 0.0009 -0.0048 -0.0008 0.0007 -0.0038 -0.0002 0.0002 -0.0009 -0.2512 -0.0017 0.6217 0.0040 0.3726 0.0023 0.6139 0.0043 0.1861 0.0012 15. (0.04340) LP*( 6)Ag 1 s( 9.75%)p 9.18( 89.58%)d 0.07( 0.67%) 0.0000 0.2215 -0.2201 0.0000 0.2500 -0.0019 0.0000 -0.4940 0.0095 0.0000 0.7669 -0.0303 -0.0159 0.0007 0.0286 -0.0021 -0.0589 0.0031 -0.0132 0.0007 0.0445 -0.0005 16. (0.00108) LP*( 7)Ag 1 s( 23.70%)p 2.98( 70.59%)d 0.24( 5.71%) 0.0000 -0.0254 0.4862 0.0000 0.4767 0.1282 0.0000 -0.5200 -0.2062 0.0000 -0.3349 0.1927 -0.0040 0.1279 0.0043 -0.1051 -0.0065 0.1617 -0.0021 0.0582 0.0001 0.0081 17. (0.00034) LP*( 8)Ag 1 s( 37.58%)p 0.62( 23.15%)d 1.04( 39.26%) 0.0000 0.0597 0.6101 0.0000 -0.1740 0.1520 0.0000 0.1444 -0.2156 0.0000 0.3158 0.1052 -0.0075 -0.0696 0.0084 0.2603 -0.0145 -0.4717 -0.0042 -0.0957 0.0047 0.2968 18. (0.96056) LP ( 1) C 2 s( 73.08%)p 0.37( 26.92%) -0.0005 0.8544 -0.0284 -0.3269 -0.0155 0.3791 0.0157 0.1338 0.0157 19. (0.99265) LP ( 1) O 3 s( 59.10%)p 0.69( 40.90%) -0.0003 0.7685 -0.0216 0.3923 0.0070 -0.5030 -0.0087 0.0441 -0.0005 20. (0.83138) LP ( 2) O 3 s( 0.73%)p99.99( 99.27%) 0.0001 0.0851 0.0024 -0.2177 -0.0001 0.0453 -0.0013 0.9712 0.0059 21. (0.00008) RY*( 1)Ag 1 s( 0.00%)p 1.00( 51.75%)d 0.93( 48.25%) 22. (0.00005) RY*( 2)Ag 1 s( 1.27%)p45.39( 57.63%)d32.37( 41.10%) 23. (0.00001) RY*( 3)Ag 1 s( 0.06%)p99.99( 57.02%)d99.99( 42.92%) 24. (0.00001) RY*( 4)Ag 1 s( 4.28%)p22.22( 95.02%)d 0.17( 0.71%) 25. (0.00000) RY*( 5)Ag 1 s( 0.16%)p67.03( 10.59%)d99.99( 89.25%) 26. (0.00000) RY*( 6)Ag 1 s( 7.04%)p 7.84( 55.27%)d 5.35( 37.69%) 27. (0.00000) RY*( 7)Ag 1 s( 17.51%)p 2.31( 40.48%)d 2.40( 42.01%) 28. (0.00000) RY*( 8)Ag 1 s( 0.29%)p 7.50( 2.18%)d99.99( 97.53%) 29. (0.00001) RY*( 9)Ag 1 s( 3.83%)p10.60( 40.55%)d14.54( 55.63%) 30. (0.00900) RY*( 1) C 2 s( 25.03%)p 3.00( 74.97%) 0.0000 -0.0614 0.4965 -0.0822 -0.1546 0.0813 0.3709 0.0933 -0.7524 31. (0.00416) RY*( 2) C 2 s( 14.69%)p 5.81( 85.31%) 0.0000 -0.0599 0.3786 -0.0504 -0.4963 0.0806 0.4824 -0.0735 0.5996 32. (0.00053) RY*( 3) C 2 s( 58.48%)p 0.71( 41.52%) 0.0000 0.0000 0.7647 -0.0413 0.3568 0.0582 -0.4939 -0.0266 0.1953 33. (0.00014) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0176 0.7738 0.0140 0.6162 0.0033 0.1448 34. (0.00157) RY*( 1) O 3 s( 1.43%)p68.75( 98.57%) 0.0000 -0.0054 0.1196 0.0024 0.2673 -0.0045 -0.1126 0.0065 -0.9495 35. (0.00017) RY*( 2) O 3 s( 50.56%)p 0.98( 49.44%) 0.0000 -0.0210 0.7107 0.0230 0.3762 -0.0299 -0.5332 0.0044 0.2590 36. (0.00012) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0010 0.7740 0.0008 0.6164 0.0002 0.1448 37. (0.00003) RY*( 4) O 3 s( 47.88%)p 1.09( 52.12%) 38. (0.16213) BD*( 1)Ag 1 - C 2 ( 33.57%) 0.5794*Ag 1 s( 78.68%)p 0.07( 5.72%)d 0.20( 15.60%) 0.0000 -0.8870 -0.0097 0.0000 0.0258 0.0093 0.0000 -0.0845 -0.0133 0.0000 0.2216 0.0068 0.2035 -0.0009 -0.1831 0.0022 0.2645 -0.0077 0.0949 -0.0013 0.0437 0.0111 ( 66.43%) -0.8150* C 2 s( 1.53%)p64.37( 98.47%) 0.0000 -0.1236 0.0035 -0.0753 -0.0100 -0.1340 -0.0159 0.9727 0.1209 39. (0.02394) BD*( 1) C 2 - O 3 ( 73.17%) 0.8554* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7738 -0.0176 0.6162 -0.0140 0.1447 -0.0033 ( 26.83%) -0.5180* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0010 0.6164 -0.0008 0.1448 -0.0002 40. (0.00317) BD*( 2) C 2 - O 3 ( 69.91%) 0.8361* C 2 s( 27.19%)p 2.68( 72.81%) 0.0002 0.4974 0.1566 0.5266 -0.0547 -0.6648 0.0728 0.0147 -0.0176 ( 30.09%) -0.5486* O 3 s( 40.30%)p 1.48( 59.70%) 0.0000 0.6337 0.0376 -0.4459 0.0142 0.6031 -0.0183 -0.1838 0.0021 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 -- -- -- 171.0 60.4 39.7 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 90.2 308.6 7.4 104.0 126.4 7.0 18. LP ( 1) C 2 -- -- 74.0 130.9 -- -- -- -- 19. LP ( 1) O 3 -- -- 86.2 308.0 -- -- -- -- 20. LP ( 2) O 3 -- -- 12.8 168.6 -- -- -- -- 38. BD*( 1)Ag 1 - C 2 43.7 299.7 -- -- -- 171.0 60.4 39.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 / 15. LP*( 6)Ag 1 0.91 0.50 0.028 1. BD ( 1)Ag 1 - C 2 / 34. RY*( 1) O 3 0.97 1.03 0.040 1. BD ( 1)Ag 1 - C 2 / 38. BD*( 1)Ag 1 - C 2 4.41 0.22 0.043 3. BD ( 2) C 2 - O 3 / 16. LP*( 7)Ag 1 0.31 1.87 0.030 3. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 0.30 1.60 0.028 3. BD ( 2) C 2 - O 3 / 31. RY*( 2) C 2 0.25 1.56 0.025 4. CR ( 1)Ag 1 / 38. BD*( 1)Ag 1 - C 2 1.24 3.54 0.091 4. CR ( 1)Ag 1 / 40. BD*( 2) C 2 - O 3 0.88 4.18 0.076 5. CR ( 2)Ag 1 / 38. BD*( 1)Ag 1 - C 2 0.48 2.20 0.045 6. CR ( 3)Ag 1 / 38. BD*( 1)Ag 1 - C 2 1.17 2.20 0.070 7. CR ( 4)Ag 1 / 38. BD*( 1)Ag 1 - C 2 0.82 2.20 0.059 7. CR ( 4)Ag 1 / 40. BD*( 2) C 2 - O 3 0.34 2.84 0.039 8. CR ( 1) C 2 / 15. LP*( 6)Ag 1 1.55 10.43 0.164 8. CR ( 1) C 2 / 35. RY*( 2) O 3 0.36 11.38 0.080 9. CR ( 1) O 3 / 30. RY*( 1) C 2 1.00 19.43 0.177 9. CR ( 1) O 3 / 31. RY*( 2) C 2 1.16 19.39 0.190 12. LP ( 3)Ag 1 / 32. RY*( 3) C 2 0.52 1.67 0.037 13. LP ( 4)Ag 1 / 40. BD*( 2) C 2 - O 3 1.12 0.93 0.041 14. LP ( 5)Ag 1 / 39. BD*( 1) C 2 - O 3 4.96 0.33 0.051 18. LP ( 1) C 2 / 15. LP*( 6)Ag 1 17.96 0.69 0.140 18. LP ( 1) C 2 / 16. LP*( 7)Ag 1 1.52 1.17 0.054 18. LP ( 1) C 2 / 22. RY*( 2)Ag 1 0.46 1.03 0.028 18. LP ( 1) C 2 / 24. RY*( 4)Ag 1 0.64 0.69 0.027 18. LP ( 1) C 2 / 26. RY*( 6)Ag 1 0.27 0.88 0.020 18. LP ( 1) C 2 / 27. RY*( 7)Ag 1 0.45 1.03 0.028 18. LP ( 1) C 2 / 29. RY*( 9)Ag 1 0.49 1.13 0.030 18. LP ( 1) C 2 / 38. BD*( 1)Ag 1 - C 2 0.96 0.40 0.026 19. LP ( 1) O 3 / 15. LP*( 6)Ag 1 0.33 0.96 0.023 19. LP ( 1) O 3 / 30. RY*( 1) C 2 2.50 1.19 0.069 19. LP ( 1) O 3 / 31. RY*( 2) C 2 2.35 1.15 0.066 19. LP ( 1) O 3 / 38. BD*( 1)Ag 1 - C 2 0.35 0.68 0.021 20. LP ( 2) O 3 / 30. RY*( 1) C 2 2.24 0.79 0.058 20. LP ( 2) O 3 / 31. RY*( 2) C 2 0.95 0.75 0.037 20. LP ( 2) O 3 / 34. RY*( 1) O 3 0.43 1.09 0.030 20. LP ( 2) O 3 / 38. BD*( 1)Ag 1 - C 2 48.19 0.28 0.146 20. LP ( 2) O 3 / 40. BD*( 2) C 2 - O 3 0.52 0.92 0.030 38. BD*( 1)Ag 1 - C 2 / 15. LP*( 6)Ag 1 4.03 0.28 0.094 38. BD*( 1)Ag 1 - C 2 / 16. LP*( 7)Ag 1 0.80 0.77 0.078 38. BD*( 1)Ag 1 - C 2 / 17. LP*( 8)Ag 1 0.64 0.55 0.058 38. BD*( 1)Ag 1 - C 2 / 22. RY*( 2)Ag 1 0.53 0.63 0.057 38. BD*( 1)Ag 1 - C 2 / 24. RY*( 4)Ag 1 0.52 0.29 0.039 38. BD*( 1)Ag 1 - C 2 / 26. RY*( 6)Ag 1 0.34 0.48 0.040 38. BD*( 1)Ag 1 - C 2 / 27. RY*( 7)Ag 1 0.59 0.63 0.061 38. BD*( 1)Ag 1 - C 2 / 29. RY*( 9)Ag 1 0.48 0.73 0.059 38. BD*( 1)Ag 1 - C 2 / 32. RY*( 3) C 2 0.26 1.40 0.059 38. BD*( 1)Ag 1 - C 2 / 34. RY*( 1) O 3 0.30 0.81 0.049 38. BD*( 1)Ag 1 - C 2 / 40. BD*( 2) C 2 - O 3 0.37 0.64 0.048 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COAg) 1. BD ( 1)Ag 1 - C 2 0.99830 -0.30790 38(g),34(v),15(g) 2. BD ( 1) C 2 - O 3 0.99993 -0.46434 3. BD ( 2) C 2 - O 3 0.99869 -1.18311 16(v),30(g),31(g) 4. CR ( 1)Ag 1 0.99889 -3.62926 38(g),40(v) 5. CR ( 2)Ag 1 0.99944 -2.28907 38(g) 6. CR ( 3)Ag 1 0.99899 -2.28990 38(g) 7. CR ( 4)Ag 1 0.99908 -2.28678 38(g),40(v) 8. CR ( 1) C 2 0.99988 -10.23439 15(v),35(v) 9. CR ( 1) O 3 0.99994 -19.00939 31(v),30(v) 10. LP ( 1)Ag 1 1.00000 -0.37187 11. LP ( 2)Ag 1 1.00000 -0.37188 12. LP ( 3)Ag 1 0.99919 -0.36036 32(v) 13. LP ( 4)Ag 1 0.99706 -0.37924 40(v) 14. LP ( 5)Ag 1 0.97609 -0.37877 39(v) 15. LP*( 6)Ag 1 0.04340 0.19332 16. LP*( 7)Ag 1 0.00108 0.68198 17. LP*( 8)Ag 1 0.00034 0.45566 18. LP ( 1) C 2 0.96056 -0.49187 15(v),16(v),38(g),24(v) 29(v),22(v),27(v),26(v) 19. LP ( 1) O 3 0.99265 -0.76812 30(v),31(v),38(v),15(r) 20. LP ( 2) O 3 0.83138 -0.36928 38(v),30(v),31(v),40(g) 34(g) 21. RY*( 1)Ag 1 0.00008 0.30251 22. RY*( 2)Ag 1 0.00005 0.53828 23. RY*( 3)Ag 1 0.00001 0.38573 24. RY*( 4)Ag 1 0.00001 0.19869 25. RY*( 5)Ag 1 0.00000 0.55411 26. RY*( 6)Ag 1 0.00000 0.38439 27. RY*( 7)Ag 1 0.00000 0.53882 28. RY*( 8)Ag 1 0.00000 0.56185 29. RY*( 9)Ag 1 0.00001 0.63441 30. RY*( 1) C 2 0.00900 0.41836 31. RY*( 2) C 2 0.00416 0.37978 32. RY*( 3) C 2 0.00053 1.30599 33. RY*( 4) C 2 0.00014 0.30355 34. RY*( 1) O 3 0.00157 0.71946 35. RY*( 2) O 3 0.00017 1.14509 36. RY*( 3) O 3 0.00012 0.68613 37. RY*( 4) O 3 0.00003 1.09606 38. BD*( 1)Ag 1 - C 2 0.16213 -0.09165 15(g),16(g),17(g),27(g) 22(g),24(g),29(g),40(g) 26(g),34(v),32(g) 39. BD*( 1) C 2 - O 3 0.02394 -0.04649 40. BD*( 2) C 2 - O 3 0.00317 0.54944 ------------------------------- Total Lewis 30.75006 ( 99.1937%) Valence non-Lewis 0.23406 ( 0.7550%) Rydberg non-Lewis 0.01588 ( 0.0512%) ------------------------------- Total unit 1 31.00000 (100.0000%) Charge unit 1 -0.50000 Sorting of NBOs: 9 8 4 6 5 7 3 19 18 2 Sorting of NBOs: 13 14 11 10 20 12 1 38 39 15 Sorting of NBOs: 24 21 33 31 26 23 30 17 22 27 Sorting of NBOs: 40 25 28 29 16 36 34 37 35 32 Reordering of NBOs for storage: 9 8 4 6 5 7 3 19 18 2 Reordering of NBOs for storage: 13 14 11 10 20 12 1 38 39 15 Reordering of NBOs for storage: 17 40 16 24 21 33 31 26 23 30 Reordering of NBOs for storage: 22 27 25 28 29 36 34 37 35 32 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD LP 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* *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ag 1 S Cor( 4S) 0.99798 -3.62778 2 Ag 1 S Val( 5S) 0.15402 -0.10623 3 Ag 1 S Ryd( 6S) 0.00165 0.89260 4 Ag 1 px Cor( 4p) 0.99948 -2.28792 5 Ag 1 px Val( 5p) 0.00203 0.02980 6 Ag 1 px Ryd( 6p) 0.00011 0.13812 7 Ag 1 py Cor( 4p) 0.99909 -2.28884 8 Ag 1 py Val( 5p) 0.00589 0.05066 9 Ag 1 py Ryd( 6p) 0.00017 0.25540 10 Ag 1 pz Cor( 4p) 0.99908 -2.28591 11 Ag 1 pz Val( 5p) 0.00981 0.07670 12 Ag 1 pz Ryd( 6p) 0.00019 0.35586 13 Ag 1 dxy Val( 4d) 0.98794 -0.37412 14 Ag 1 dxy Ryd( 5d) 0.00004 0.65470 15 Ag 1 dxz Val( 4d) 0.98149 -0.37153 16 Ag 1 dxz Ryd( 5d) 0.00008 0.73333 17 Ag 1 dyz Val( 4d) 0.97335 -0.37396 18 Ag 1 dyz Ryd( 5d) 0.00014 0.96563 19 Ag 1 dx2y2 Val( 4d) 0.98871 -0.37389 20 Ag 1 dx2y2 Ryd( 5d) 0.00002 0.61396 21 Ag 1 dz2 Val( 4d) 0.98608 -0.37185 22 Ag 1 dz2 Ryd( 5d) 0.00006 0.75948 23 C 2 S Cor( 1S) 0.99981 -10.22969 24 C 2 S Val( 2S) 0.72014 -0.45070 25 C 2 S Ryd( 3S) 0.01095 0.96021 26 C 2 px Val( 2p) 0.32693 -0.10771 27 C 2 px Ryd( 3p) 0.00246 0.39338 28 C 2 py Val( 2p) 0.37184 -0.08002 29 C 2 py Ryd( 3p) 0.00435 0.53975 30 C 2 pz Val( 2p) 0.29994 -0.15822 31 C 2 pz Ryd( 3p) 0.00053 0.57969 32 O 3 S Cor( 1S) 0.99994 -19.00566 33 O 3 S Val( 2S) 0.87142 -1.00609 34 O 3 S Ryd( 3S) 0.00153 1.62988 35 O 3 px Val( 2p) 0.76827 -0.37170 36 O 3 px Ryd( 3p) 0.00037 0.66218 37 O 3 py Val( 2p) 0.78836 -0.39095 38 O 3 py Ryd( 3p) 0.00044 0.65290 39 O 3 pz Val( 2p) 0.74475 -0.33909 40 O 3 pz Ryd( 3p) 0.00055 0.72112 [ 14 electrons found in the effective core potential] WARNING: 1 low occupancy (<0.9990e) core orbital found on Ag 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ag 1 0.41259 17.99562 5.08932 0.00247 23.08741 C 2 0.26305 0.99981 1.71885 0.01829 2.73695 O 3 -0.17564 0.99994 3.17280 0.00290 4.17564 ======================================================================= * Total * 0.50000 19.99537 9.98097 0.02366 30.00000 Natural Population -------------------------------------------------------- Effective Core 14.00000 Core 5.99537 ( 99.9228% of 6) Valence 9.98097 ( 99.8097% of 10) Natural Minimal Basis 29.97634 ( 99.9211% of 30) Natural Rydberg Basis 0.02366 ( 0.0789% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 0.15)4d( 4.92)5p( 0.02) C 2 [core]2S( 0.72)2p( 1.00)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.87)2p( 2.30) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.1575 0.0193 2. C 0.1575 0.0000 0.5830 3. O 0.0193 0.5830 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 0.1768 2. C 0.7405 3. O 0.6023 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.2769 -0.0054 2. C 0.2769 0.0000 0.6792 3. O -0.0054 0.6792 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.2715 2. C 0.9561 3. O 0.6738 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.6981 -0.2756 2. C 0.6981 0.0000 1.4719 3. O -0.2756 1.4719 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 0.4224 2. C 2.1700 3. O 1.1963 NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 29.92294 0.07706 6 4 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<0.9990e) core orbital found on Ag 1 -------------------------------------------------------- Effective Core 14.00000 Core 5.99532 ( 99.922% of 6) Valence Lewis 9.92762 ( 99.276% of 10) ================== ============================ Total Lewis 29.92294 ( 99.743% of 30) ----------------------------------------------------- Valence non-Lewis 0.06896 ( 0.230% of 30) Rydberg non-Lewis 0.00810 ( 0.027% of 30) ================== ============================ Total non-Lewis 0.07706 ( 0.257% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99026) BD ( 1)Ag 1 - C 2 ( 13.98%) 0.3739*Ag 1 s( 87.19%)p 0.11( 9.40%)d 0.04( 3.41%) 0.0000 0.9281 -0.1023 0.0000 0.0928 -0.0100 0.0000 -0.1715 0.0190 0.0000 0.2340 -0.0276 -0.0477 0.0017 0.0710 0.0029 -0.1368 -0.0024 -0.0337 -0.0002 0.0834 -0.0023 ( 86.02%) 0.9275* C 2 s( 62.97%)p 0.59( 37.03%) 0.0000 0.7919 -0.0503 -0.3168 -0.0093 0.4561 0.0142 -0.2482 -0.0110 2. (0.99993) BD ( 1) C 2 - O 3 ( 26.17%) 0.5115* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7738 -0.0161 0.6163 -0.0128 0.1448 -0.0030 ( 73.83%) 0.8593* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0008 0.6164 0.0007 0.1448 0.0002 3. (0.99962) BD ( 2) C 2 - O 3 ( 26.53%) 0.5151* C 2 s( 0.91%)p99.99( 99.09%) -0.0001 -0.0844 -0.0442 -0.4119 0.0236 0.3182 -0.0295 0.8477 -0.0008 ( 73.47%) 0.8571* O 3 s( 6.12%)p15.35( 93.88%) 0.0000 -0.2469 -0.0142 -0.0103 -0.0068 -0.2093 0.0078 0.9459 0.0027 4. (0.99847) BD ( 3) C 2 - O 3 ( 30.56%) 0.5528* C 2 s( 38.00%)p 1.63( 62.00%) 0.0001 0.5982 0.1487 0.3487 -0.0503 -0.5421 0.0674 0.4440 -0.0179 ( 69.44%) 0.8333* O 3 s( 34.69%)p 1.88( 65.31%) 0.0000 0.5880 0.0330 -0.5041 0.0118 0.5685 -0.0156 0.2745 0.0036 5. (0.99796) CR ( 1)Ag 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0013 0.0000 0.0011 0.0000 -0.0014 0.0000 -0.0006 0.0000 -0.0007 0.0000 6. (0.99947) 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 0.0010 0.0000 -0.0012 0.0000 0.0002 0.0000 -0.0003 0.0000 0.0004 0.0000 7. (0.99907) CR ( 3)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0008 0.0000 -0.0002 0.0000 0.0012 0.0000 0.0009 0.0000 0.0009 0.0000 8. (0.99907) 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 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99981) 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. (0.99994) 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. (1.00000) LP ( 1)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0005 -0.0001 0.0000 -0.0018 0.0004 0.0000 -0.0021 0.0004 0.0000 -0.0007 0.0002 0.0930 -0.0007 -0.3149 0.0026 -0.5197 0.0035 0.7536 -0.0035 -0.2324 0.0018 12. (1.00000) LP ( 2)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0021 -0.0004 0.0000 0.0022 -0.0003 0.0000 -0.0014 0.0002 0.0000 -0.0014 0.0004 0.7721 -0.0037 0.5406 -0.0036 -0.1407 0.0007 -0.0582 0.0003 -0.2975 0.0028 13. (0.99757) LP ( 3)Ag 1 s( 2.42%)p 0.07( 0.17%)d40.29( 97.41%) 0.0005 0.1555 -0.0006 0.0000 0.0119 0.0000 -0.0001 -0.0224 -0.0014 0.0004 0.0319 0.0062 -0.0513 0.0002 -0.2000 0.0001 0.5665 -0.0008 0.0735 0.0000 -0.7779 0.0018 14. (0.97602) LP ( 4)Ag 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 -0.0010 0.0066 -0.0062 -0.0008 0.0053 -0.0049 -0.0002 0.0012 -0.0012 -0.2507 -0.0004 0.6245 0.0005 0.3759 0.0001 0.6089 0.0014 0.1872 0.0001 15. (0.97423) LP ( 5)Ag 1 s( 0.78%)p 0.16( 0.12%)d99.99( 99.09%) 0.0024 0.0884 0.0047 0.0012 0.0061 0.0044 -0.0017 -0.0148 -0.0052 0.0006 0.0304 -0.0016 0.5722 0.0003 -0.4164 0.0010 0.4783 -0.0016 0.2265 -0.0002 0.4584 0.0011 16. (0.00129) LP*( 6)Ag 1 s( 17.80%)p 4.39( 78.20%)d 0.22( 4.00%) 0.0000 -0.1016 0.4094 0.0000 0.5293 0.1177 0.0000 -0.6491 -0.1866 0.0000 -0.0664 0.1655 -0.0041 0.1058 0.0019 -0.0903 -0.0041 0.1342 -0.0016 0.0485 0.0016 0.0158 17. (0.00067) LP*( 7)Ag 1 s( 7.58%)p 9.21( 69.75%)d 2.99( 22.68%) 0.0000 -0.1936 0.1956 0.0000 -0.0839 0.0369 0.0000 -0.0881 -0.0515 0.0000 0.8235 0.0219 -0.0049 -0.0659 0.0052 0.2097 -0.0047 -0.3651 -0.0022 -0.0776 -0.0073 0.1975 18. (0.00017) LP*( 8)Ag 1 s( 39.02%)p 1.33( 51.84%)d 0.23( 9.14%) 0.0000 0.2304 0.5806 0.0000 -0.2362 0.2515 0.0000 0.3558 -0.3767 0.0000 -0.2523 0.2593 -0.0058 0.0476 0.0093 0.0542 -0.0174 -0.1596 -0.0042 -0.0129 0.0099 0.2450 19. (0.99152) LP ( 1) O 3 s( 59.31%)p 0.69( 40.69%) -0.0003 0.7698 -0.0218 0.3821 0.0078 -0.5019 -0.0099 0.0938 0.0007 20. (0.00007) RY*( 1)Ag 1 s( 0.00%)p 1.00( 58.60%)d 0.71( 41.40%) 21. (0.00000) RY*( 2)Ag 1 s( 17.27%)p 4.13( 71.27%)d 0.66( 11.47%) 22. (0.00001) RY*( 3)Ag 1 s( 3.39%)p22.80( 77.28%)d 5.70( 19.33%) 23. (0.00001) RY*( 4)Ag 1 s( 4.36%)p20.08( 87.59%)d 1.84( 8.05%) 24. (0.00000) RY*( 5)Ag 1 s( 0.10%)p94.29( 9.81%)d99.99( 90.08%) 25. (0.00000) RY*( 6)Ag 1 s( 7.18%)p 5.75( 41.27%)d 7.18( 51.55%) 26. (0.00001) RY*( 7)Ag 1 s( 0.29%)p99.99( 31.94%)d99.99( 67.77%) 27. (0.00000) RY*( 8)Ag 1 s( 0.50%)p 6.70( 3.32%)d99.99( 96.19%) 28. (0.00001) RY*( 9)Ag 1 s( 12.13%)p 0.78( 9.43%)d 6.47( 78.44%) 29. (0.00619) RY*( 1) C 2 s( 40.30%)p 1.48( 59.70%) 0.0000 -0.0886 0.6286 -0.0867 -0.4407 0.1156 0.5934 -0.0288 -0.1702 30. (0.00064) RY*( 2) C 2 s( 57.80%)p 0.73( 42.20%) 0.0000 0.0036 0.7603 -0.0413 0.3801 0.0590 -0.5062 -0.0303 0.1233 31. (0.00012) RY*( 3) C 2 s( 0.03%)p99.99( 99.97%) 0.0000 0.0040 0.0159 -0.0075 -0.2430 0.0083 0.0781 0.0049 0.9667 32. (0.00010) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 33. (0.00075) RY*( 1) O 3 s( 14.35%)p 5.97( 85.65%) 0.0000 -0.0098 0.3787 0.0100 0.3351 -0.0141 -0.2252 0.0068 -0.8326 34. (0.00011) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0008 0.7740 -0.0007 0.6164 -0.0002 0.1448 35. (0.00008) RY*( 3) O 3 s( 12.93%)p 6.73( 87.07%) 36. (0.00001) RY*( 4) O 3 s( 72.61%)p 0.38( 27.39%) 37. (0.00392) BD*( 1)Ag 1 - C 2 ( 86.02%) 0.9275*Ag 1 s( 87.19%)p 0.11( 9.40%)d 0.04( 3.41%) 0.0000 0.9281 -0.1023 0.0000 0.0928 -0.0100 0.0000 -0.1715 0.0190 0.0000 0.2340 -0.0276 -0.0477 0.0017 0.0710 0.0029 -0.1368 -0.0024 -0.0337 -0.0002 0.0834 -0.0023 ( 13.98%) -0.3739* C 2 s( 62.97%)p 0.59( 37.03%) 0.0000 0.7919 -0.0503 -0.3168 -0.0093 0.4561 0.0142 -0.2482 -0.0110 38. (0.02406) BD*( 1) C 2 - O 3 ( 73.83%) 0.8593* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7738 -0.0161 0.6163 -0.0128 0.1448 -0.0030 ( 26.17%) -0.5115* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0008 0.6164 0.0007 0.1448 0.0002 39. (0.02508) BD*( 2) C 2 - O 3 ( 73.47%) 0.8571* C 2 s( 0.91%)p99.99( 99.09%) -0.0001 -0.0844 -0.0442 -0.4119 0.0236 0.3182 -0.0295 0.8477 -0.0008 ( 26.53%) -0.5151* O 3 s( 6.12%)p15.35( 93.88%) 0.0000 -0.2469 -0.0142 -0.0103 -0.0068 -0.2093 0.0078 0.9459 0.0027 40. (0.01376) BD*( 3) C 2 - O 3 ( 69.44%) 0.8333* C 2 s( 38.00%)p 1.63( 62.00%) 0.0001 0.5982 0.1487 0.3487 -0.0503 -0.5421 0.0674 0.4440 -0.0179 ( 30.56%) -0.5528* O 3 s( 34.69%)p 1.88( 65.31%) 0.0000 0.5880 0.0330 -0.5041 0.0118 0.5685 -0.0156 0.2745 0.0036 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 -- -- -- 114.4 124.7 22.3 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 82.9 307.5 150.3 323.4 68.5 168.0 85.2 74.1 4. BD ( 3) C 2 - O 3 82.9 307.5 52.8 302.1 30.5 69.4 131.7 28.0 19. LP ( 1) O 3 -- -- 81.6 307.3 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 0.74 1.38 0.040 1. BD ( 1)Ag 1 - C 2 / 39. BD*( 2) C 2 - O 3 0.31 0.59 0.017 1. BD ( 1)Ag 1 - C 2 / 40. BD*( 3) C 2 - O 3 4.02 1.00 0.080 4. BD ( 3) C 2 - O 3 / 16. LP*( 6)Ag 1 0.25 1.61 0.025 4. BD ( 3) C 2 - O 3 / 17. LP*( 7)Ag 1 0.27 1.33 0.024 4. BD ( 3) C 2 - O 3 / 29. RY*( 1) C 2 0.55 1.48 0.036 5. CR ( 1)Ag 1 / 17. LP*( 7)Ag 1 0.33 3.86 0.045 5. CR ( 1)Ag 1 / 18. LP*( 8)Ag 1 0.28 4.28 0.044 5. CR ( 1)Ag 1 / 29. RY*( 1) C 2 0.29 4.01 0.043 5. CR ( 1)Ag 1 / 39. BD*( 2) C 2 - O 3 0.71 3.68 0.065 5. CR ( 1)Ag 1 / 40. BD*( 3) C 2 - O 3 1.60 4.09 0.103 6. CR ( 2)Ag 1 / 39. BD*( 2) C 2 - O 3 0.27 2.34 0.032 7. CR ( 3)Ag 1 / 37. BD*( 1)Ag 1 - C 2 0.52 2.37 0.045 7. CR ( 3)Ag 1 / 39. BD*( 2) C 2 - O 3 0.43 2.34 0.040 8. CR ( 4)Ag 1 / 37. BD*( 1)Ag 1 - C 2 0.89 2.37 0.058 8. CR ( 4)Ag 1 / 40. BD*( 3) C 2 - O 3 0.31 2.75 0.037 9. CR ( 1) C 2 / 35. RY*( 3) O 3 0.37 11.02 0.080 9. CR ( 1) C 2 / 39. BD*( 2) C 2 - O 3 0.29 10.28 0.070 9. CR ( 1) C 2 / 40. BD*( 3) C 2 - O 3 0.36 10.70 0.079 10. CR ( 1) O 3 / 29. RY*( 1) C 2 2.19 19.38 0.261 13. LP ( 3)Ag 1 / 30. RY*( 2) C 2 0.42 1.64 0.033 13. LP ( 3)Ag 1 / 39. BD*( 2) C 2 - O 3 0.29 0.42 0.014 13. LP ( 3)Ag 1 / 40. BD*( 3) C 2 - O 3 0.36 0.84 0.022 14. LP ( 4)Ag 1 / 38. BD*( 1) C 2 - O 3 5.09 0.34 0.052 15. LP ( 5)Ag 1 / 39. BD*( 2) C 2 - O 3 4.47 0.43 0.055 19. LP ( 1) O 3 / 29. RY*( 1) C 2 5.03 1.14 0.096 19. LP ( 1) O 3 / 37. BD*( 1)Ag 1 - C 2 0.83 0.84 0.033 39. BD*( 2) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 2.52 0.42 0.208 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COAg) 1. BD ( 1)Ag 1 - C 2 0.99026 -0.53759 40(g),33(v),39(g) 2. BD ( 1) C 2 - O 3 0.99993 -0.46079 3. BD ( 2) C 2 - O 3 0.99962 -0.55270 4. BD ( 3) C 2 - O 3 0.99847 -1.10207 29(g),17(v),16(v) 5. CR ( 1)Ag 1 0.99796 -3.62766 40(v),39(v),17(g),29(v) 18(g) 6. CR ( 2)Ag 1 0.99947 -2.28791 39(v) 7. CR ( 3)Ag 1 0.99907 -2.28883 37(g),39(v) 8. CR ( 4)Ag 1 0.99907 -2.28591 37(g),40(v) 9. CR ( 1) C 2 0.99981 -10.22966 40(g),35(v),39(g) 10. CR ( 1) O 3 0.99994 -19.00649 29(v) 11. LP ( 1)Ag 1 1.00000 -0.36879 12. LP ( 2)Ag 1 1.00000 -0.36884 13. LP ( 3)Ag 1 0.99757 -0.37599 30(v),40(v),39(v) 14. LP ( 4)Ag 1 0.97602 -0.37513 38(v) 15. LP ( 5)Ag 1 0.97423 -0.37780 39(v) 16. LP*( 6)Ag 1 0.00129 0.50420 17. LP*( 7)Ag 1 0.00067 0.22821 18. LP*( 8)Ag 1 0.00017 0.65725 19. LP ( 1) O 3 0.99152 -0.76142 29(v),37(v) 20. RY*( 1)Ag 1 0.00007 0.27039 21. RY*( 2)Ag 1 0.00000 0.16063 22. RY*( 3)Ag 1 0.00001 0.18743 23. RY*( 4)Ag 1 0.00001 0.18731 24. RY*( 5)Ag 1 0.00000 0.57136 25. RY*( 6)Ag 1 0.00000 0.41914 26. RY*( 7)Ag 1 0.00001 0.87893 27. RY*( 8)Ag 1 0.00000 0.57704 28. RY*( 9)Ag 1 0.00001 0.78356 29. RY*( 1) C 2 0.00619 0.37816 30. RY*( 2) C 2 0.00064 1.26218 31. RY*( 3) C 2 0.00012 0.47907 32. RY*( 4) C 2 0.00010 0.30650 33. RY*( 1) O 3 0.00075 0.84579 34. RY*( 2) O 3 0.00011 0.68731 35. RY*( 3) O 3 0.00008 0.79148 36. RY*( 4) O 3 0.00001 1.33715 37. BD*( 1)Ag 1 - C 2 0.00392 0.08178 38. BD*( 1) C 2 - O 3 0.02406 -0.03928 39. BD*( 2) C 2 - O 3 0.02508 0.04855 40. BD*( 3) C 2 - O 3 0.01376 0.46692 ------------------------------- Total Lewis 29.92294 ( 99.7431%) Valence non-Lewis 0.06896 ( 0.2299%) Rydberg non-Lewis 0.00810 ( 0.0270%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.50000 Sorting of NBOs: 10 9 5 7 6 8 4 19 3 1 Sorting of NBOs: 2 15 13 14 12 11 38 39 37 21 Sorting of NBOs: 23 22 17 20 32 29 25 40 31 16 Sorting of NBOs: 24 27 18 34 28 35 33 26 30 36 Reordering of NBOs for storage: 10 9 5 7 6 8 4 19 3 1 Reordering of NBOs for storage: 2 15 13 14 12 11 38 39 37 17 Reordering of NBOs for storage: 40 16 18 21 23 22 20 32 29 25 Reordering of NBOs for storage: 31 24 27 34 28 35 33 26 30 36 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 10:20:27 2008, MaxMem= 1468006400 cpu: 9.1 (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= 1142. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:20:29 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 10:20:29 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 10:20:31 2008, MaxMem= 1468006400 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.78709859D-01 3.51432158D-01-6.11036615D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.016106740 0.028514782 -0.035280778 2 6 0.015152893 -0.027543262 0.036246686 3 8 0.000953847 -0.000971520 -0.000965908 ------------------------------------------------------------------- Cartesian Forces: Max 0.036246686 RMS 0.022662018 Leave Link 716 at Mon Jun 2 10:20:31 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048130677 RMS 0.027836687 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=-1.09048534D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09150173 RMS(Int)= 0.01502507 Iteration 2 RMS(Cart)= 0.01214197 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000362 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 0.04813 0.00000 0.22602 0.22602 3.92830 R2 2.23573 0.00123 0.00000 0.00107 0.00107 2.23680 A1 2.44685 -0.00257 0.00000 -0.00983 -0.00983 2.43702 Item Value Threshold Converged? Maximum Force 0.048131 0.000450 NO RMS Force 0.027837 0.000300 NO Maximum Displacement 0.094788 0.001800 NO RMS Displacement 0.103608 0.001200 NO Predicted change in Energy=-5.731486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:20:33 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 -2.229990 1.207155 -0.969952 2 6 0 -1.514708 -0.043113 0.528871 3 8 0 -0.796909 -0.975172 0.659582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.078766 0.000000 3 O 3.077605 1.183662 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 210.2668018 3.1440234 3.0977049 Leave Link 202 at Mon Jun 2 10:20:33 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 17 alpha electrons 16 beta electrons nuclear repulsion energy 76.6150291958 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 10:20:33 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 10:20:34 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 10:20:34 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. of initial guess= 0.9993 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= 1611.08659104035 Leave Link 401 at Mon Jun 2 10:20:35 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 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= -258.868061915364 DIIS: error= 5.93D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.868061915364 IErMin= 1 ErrMin= 5.93D-02 ErrMax= 5.93D-02 EMaxC= 1.00D-01 BMatC= 7.81D-01 BMatP= 7.81D-01 IDIUse=3 WtCom= 4.07D-01 WtEn= 5.93D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.50D-02 MaxDP=3.74D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -258.864769456552 Delta-E= 0.003292458812 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.67D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -258.868061915364 IErMin= 1 ErrMin= 5.93D-02 ErrMax= 1.67D-01 EMaxC= 1.00D+00 BMatC= 1.22D+00 BMatP= 7.81D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D+00 0.376D+00 Coeff: 0.624D+00 0.376D+00 Gap= 0.109 Goal= None Shift= 0.000 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.85D-02 MaxDP=3.05D-01 DE= 3.29D-03 OVMax= 2.63D-01 Cycle 3 Pass 1 IDiag 1: E= -258.888260768782 Delta-E= -0.023491312230 Rises=F Damp=F DIIS: error= 7.08D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.888260768782 IErMin= 1 ErrMin= 5.93D-02 ErrMax= 7.08D-02 EMaxC= 1.00D+00 BMatC= 7.51D-01 BMatP= 7.81D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D+00 0.270D+00 0.451D+00 Coeff: 0.279D+00 0.270D+00 0.451D+00 Gap= 0.092 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=1.76D-01 DE=-2.35D-02 OVMax= 2.00D-01 Cycle 4 Pass 1 IDiag 1: E= -258.985318679570 Delta-E= -0.097057910788 Rises=F Damp=F DIIS: error= 4.00D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.985318679570 IErMin= 4 ErrMin= 4.00D-02 ErrMax= 4.00D-02 EMaxC= 1.00D+00 BMatC= 2.63D-01 BMatP= 7.51D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-01 0.862D-01 0.359D+00 0.532D+00 Coeff: 0.231D-01 0.862D-01 0.359D+00 0.532D+00 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=4.95D-03 MaxDP=7.60D-02 DE=-9.71D-02 OVMax= 8.24D-02 Cycle 5 Pass 1 IDiag 1: E= -259.036707444669 Delta-E= -0.051388765099 Rises=F Damp=F DIIS: error= 1.13D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.036707444669 IErMin= 5 ErrMin= 1.13D-02 ErrMax= 1.13D-02 EMaxC= 1.00D+00 BMatC= 1.62D-02 BMatP= 2.63D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02-0.430D-02 0.137D+00 0.295D+00 0.574D+00 Coeff: -0.189D-02-0.430D-02 0.137D+00 0.295D+00 0.574D+00 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.46D-03 MaxDP=1.64D-02 DE=-5.14D-02 OVMax= 1.53D-02 Cycle 6 Pass 1 IDiag 1: E= -259.040538846769 Delta-E= -0.003831402101 Rises=F Damp=F DIIS: error= 9.79D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.040538846769 IErMin= 6 ErrMin= 9.79D-04 ErrMax= 9.79D-04 EMaxC= 1.00D+00 BMatC= 2.64D-04 BMatP= 1.62D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02-0.166D-02 0.347D-01 0.882D-01 0.205D+00 0.675D+00 Coeff: -0.118D-02-0.166D-02 0.347D-01 0.882D-01 0.205D+00 0.675D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=6.29D-04 MaxDP=9.02D-03 DE=-3.83D-03 OVMax= 2.39D-02 Cycle 7 Pass 1 IDiag 1: E= -259.040600807672 Delta-E= -0.000061960903 Rises=F Damp=F DIIS: error= 8.49D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.040600807672 IErMin= 7 ErrMin= 8.49D-04 ErrMax= 8.49D-04 EMaxC= 1.00D+00 BMatC= 1.57D-04 BMatP= 2.64D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-03 0.935D-04-0.611D-02-0.143D-02 0.124D-01 0.470D+00 Coeff-Com: 0.525D+00 Coeff: -0.353D-03 0.935D-04-0.611D-02-0.143D-02 0.124D-01 0.470D+00 Coeff: 0.525D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.16D-04 MaxDP=3.86D-03 DE=-6.20D-05 OVMax= 6.39D-03 Cycle 8 Pass 1 IDiag 1: E= -259.040668651431 Delta-E= -0.000067843759 Rises=F Damp=F DIIS: error= 1.91D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.040668651431 IErMin= 8 ErrMin= 1.91D-04 ErrMax= 1.91D-04 EMaxC= 1.00D+00 BMatC= 4.16D-06 BMatP= 1.57D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.755D-04 0.813D-04-0.134D-02-0.625D-02-0.205D-01-0.211D+00 Coeff-Com: -0.376D+00 0.161D+01 Coeff: 0.755D-04 0.813D-04-0.134D-02-0.625D-02-0.205D-01-0.211D+00 Coeff: -0.376D+00 0.161D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=9.40D-05 MaxDP=1.95D-03 DE=-6.78D-05 OVMax= 1.79D-03 Cycle 9 Pass 1 IDiag 1: E= -259.040672999416 Delta-E= -0.000004347986 Rises=F Damp=F DIIS: error= 8.41D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.040672999416 IErMin= 9 ErrMin= 8.41D-05 ErrMax= 8.41D-05 EMaxC= 1.00D+00 BMatC= 8.06D-07 BMatP= 4.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-04-0.182D-04 0.955D-03-0.306D-03 0.634D-03-0.448D-01 Coeff-Com: -0.299D-01 0.751D-01 0.998D+00 Coeff: 0.246D-04-0.182D-04 0.955D-03-0.306D-03 0.634D-03-0.448D-01 Coeff: -0.299D-01 0.751D-01 0.998D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=3.73D-04 DE=-4.35D-06 OVMax= 5.94D-04 Cycle 10 Pass 1 IDiag 1: E= -259.040673332141 Delta-E= -0.000000332724 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.040673332141 IErMin=10 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D+00 BMatC= 1.68D-08 BMatP= 8.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.704D-05 0.529D-05-0.156D-03 0.609D-03 0.110D-02 0.305D-01 Coeff-Com: 0.405D-01-0.165D+00-0.309D+00 0.140D+01 Coeff: -0.704D-05 0.529D-05-0.156D-03 0.609D-03 0.110D-02 0.305D-01 Coeff: 0.405D-01-0.165D+00-0.309D+00 0.140D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=6.90D-06 MaxDP=1.04D-04 DE=-3.33D-07 OVMax= 1.87D-04 Cycle 11 Pass 1 IDiag 1: E= -259.040673363116 Delta-E= -0.000000030975 Rises=F Damp=F DIIS: error= 8.77D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.040673363116 IErMin=11 ErrMin= 8.77D-06 ErrMax= 8.77D-06 EMaxC= 1.00D+00 BMatC= 3.32D-09 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-06 0.948D-06-0.103D-03 0.246D-04-0.271D-03 0.490D-03 Coeff-Com: -0.489D-03 0.104D-01-0.747D-01-0.156D+00 0.122D+01 Coeff: -0.526D-06 0.948D-06-0.103D-03 0.246D-04-0.271D-03 0.490D-03 Coeff: -0.489D-03 0.104D-01-0.747D-01-0.156D+00 0.122D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=3.36D-05 DE=-3.10D-08 OVMax= 6.63D-05 Cycle 12 Pass 1 IDiag 1: E= -259.040673366249 Delta-E= -0.000000003133 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.040673366249 IErMin=12 ErrMin= 1.81D-06 ErrMax= 1.81D-06 EMaxC= 1.00D+00 BMatC= 3.31D-10 BMatP= 3.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-06-0.490D-06 0.201D-04-0.635D-04-0.684D-04-0.261D-02 Coeff-Com: -0.283D-02 0.133D-01 0.232D-01-0.107D+00-0.326D-01 0.111D+01 Coeff: 0.219D-06-0.490D-06 0.201D-04-0.635D-04-0.684D-04-0.261D-02 Coeff: -0.283D-02 0.133D-01 0.232D-01-0.107D+00-0.326D-01 0.111D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=5.17D-07 MaxDP=7.14D-06 DE=-3.13D-09 OVMax= 1.31D-05 Cycle 13 Pass 1 IDiag 1: E= -259.040673366440 Delta-E= -0.000000000190 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -259.040673366440 IErMin=13 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D+00 BMatC= 8.83D-12 BMatP= 3.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-06-0.672D-07 0.611D-05-0.602D-05 0.828D-05-0.245D-04 Coeff-Com: -0.945D-04-0.537D-03 0.394D-02 0.944D-02-0.670D-01 0.254D-01 Coeff-Com: 0.103D+01 Coeff: 0.146D-06-0.672D-07 0.611D-05-0.602D-05 0.828D-05-0.245D-04 Coeff: -0.945D-04-0.537D-03 0.394D-02 0.944D-02-0.670D-01 0.254D-01 Coeff: 0.103D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=8.77D-08 MaxDP=7.85D-07 DE=-1.90D-10 OVMax= 1.78D-06 Cycle 14 Pass 1 IDiag 1: E= -259.040673366445 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.51D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -259.040673366445 IErMin=14 ErrMin= 2.51D-08 ErrMax= 2.51D-08 EMaxC= 1.00D+00 BMatC= 1.18D-13 BMatP= 8.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-08 0.317D-07-0.129D-05 0.314D-05 0.177D-05 0.995D-04 Coeff-Com: 0.114D-03-0.416D-03-0.108D-02 0.303D-02 0.661D-02-0.456D-01 Coeff-Com: -0.103D+00 0.114D+01 Coeff: -0.548D-08 0.317D-07-0.129D-05 0.314D-05 0.177D-05 0.995D-04 Coeff: 0.114D-03-0.416D-03-0.108D-02 0.303D-02 0.661D-02-0.456D-01 Coeff: -0.103D+00 0.114D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=2.20D-07 DE=-5.06D-12 OVMax= 3.26D-07 Cycle 15 Pass 1 IDiag 1: E= -259.040673366445 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.59D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -259.040673366445 IErMin=15 ErrMin= 8.59D-09 ErrMax= 8.59D-09 EMaxC= 1.00D+00 BMatC= 1.54D-14 BMatP= 1.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-08-0.371D-08-0.262D-07-0.106D-06-0.237D-06-0.971D-05 Coeff-Com: -0.107D-04 0.513D-04 0.505D-04-0.499D-03 0.312D-03 0.638D-02 Coeff-Com: -0.150D-01-0.126D+00 0.113D+01 Coeff: -0.167D-08-0.371D-08-0.262D-07-0.106D-06-0.237D-06-0.971D-05 Coeff: -0.107D-04 0.513D-04 0.505D-04-0.499D-03 0.312D-03 0.638D-02 Coeff: -0.150D-01-0.126D+00 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.43D-09 MaxDP=2.77D-08 DE=-3.98D-13 OVMax= 4.24D-08 SCF Done: E(UB+HF-LYP) = -259.040673366 A.U. after 15 cycles Convg = 0.2430D-08 -V/T = 2.5546 S**2 = 0.7541 KE= 1.666300218642D+02 PE=-7.316910972009D+02 EE= 2.294053727744D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Leave Link 502 at Mon Jun 2 10:20:37 2008, MaxMem= 1468006400 cpu: 6.8 (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= 1132. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:20:38 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 10:20:38 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 10:20:40 2008, MaxMem= 1468006400 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.48139606D-01 3.07955120D-01 1.55481437D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.006600576 0.012060624 -0.015915507 2 6 0.008834534 -0.015448398 0.018395728 3 8 -0.002233958 0.003387774 -0.002480221 ------------------------------------------------------------------- Cartesian Forces: Max 0.018395728 RMS 0.011155733 Leave Link 716 at Mon Jun 2 10:20:40 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021001920 RMS 0.012651964 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= 1.31D+00 RLast= 2.26D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.12079 R2 0.01914 1.14281 A1 0.01963 0.00208 0.25006 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.938 Quartic linear search produced a step of 1.87534. Iteration 1 RMS(Cart)= 0.09026121 RMS(Int)= 0.12924537 Iteration 2 RMS(Cart)= 0.09327996 RMS(Int)= 0.01377601 Iteration 3 RMS(Cart)= 0.01120285 RMS(Int)= 0.00000203 Iteration 4 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000000 Iteration 5 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 3.92830 0.02100 0.42386 0.00000 0.42386 4.35216 R2 2.23680 -0.00430 0.00200 0.00000 0.00200 2.23880 A1 2.43702 -0.00454 -0.01844 0.00000 -0.01844 2.41858 Item Value Threshold Converged? Maximum Force 0.021002 0.000450 NO RMS Force 0.012652 0.000300 NO Maximum Displacement 0.177780 0.001800 NO RMS Displacement 0.194235 0.001200 NO Predicted change in Energy=-1.781165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:20:41 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 -2.287442 1.301232 -1.063325 2 6 0 -1.488742 -0.089896 0.589229 3 8 0 -0.765422 -1.022466 0.692597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.303062 0.000000 3 O 3.286241 1.184720 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 190.3039251 2.7073339 2.6693587 Leave Link 202 at Mon Jun 2 10:20:41 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 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.1102731748 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 10:20:41 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= 1116. 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 10:20:42 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 10:20:42 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. of initial guess= 0.7542 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= 1614.38385804805 Leave Link 401 at Mon Jun 2 10:20:43 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 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= -259.039224263734 DIIS: error= 5.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.039224263734 IErMin= 1 ErrMin= 5.79D-03 ErrMax= 5.79D-03 EMaxC= 1.00D-01 BMatC= 6.99D-03 BMatP= 6.99D-03 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.244 Goal= None Shift= 0.000 GapD= 0.107 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.48D-03 MaxDP=3.99D-02 OVMax= 6.01D-02 Cycle 2 Pass 1 IDiag 1: E= -259.042742418626 Delta-E= -0.003518154892 Rises=F Damp=F DIIS: error= 5.46D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.042742418626 IErMin= 2 ErrMin= 5.46D-03 ErrMax= 5.46D-03 EMaxC= 1.00D-01 BMatC= 5.52D-03 BMatP= 6.99D-03 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.46D-02 Coeff-Com: 0.454D+00 0.546D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.429D+00 0.571D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.48D-03 MaxDP=2.30D-02 DE=-3.52D-03 OVMax= 3.27D-02 Cycle 3 Pass 1 IDiag 1: E= -259.043261609445 Delta-E= -0.000519190820 Rises=F Damp=F DIIS: error= 6.08D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.043261609445 IErMin= 2 ErrMin= 5.46D-03 ErrMax= 6.08D-03 EMaxC= 1.00D-01 BMatC= 4.73D-03 BMatP= 5.52D-03 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.08D-02 Coeff-Com: -0.857D-02 0.482D+00 0.527D+00 Coeff-En: 0.000D+00 0.419D+00 0.581D+00 Coeff: -0.804D-02 0.478D+00 0.530D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.74D-04 MaxDP=1.07D-02 DE=-5.19D-04 OVMax= 1.38D-02 Cycle 4 Pass 1 IDiag 1: E= -259.044126696500 Delta-E= -0.000865087055 Rises=F Damp=F DIIS: error= 1.57D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044126696500 IErMin= 4 ErrMin= 1.57D-03 ErrMax= 1.57D-03 EMaxC= 1.00D-01 BMatC= 6.98D-04 BMatP= 4.73D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 Coeff-Com: -0.352D-01 0.280D+00 0.372D+00 0.383D+00 Coeff-En: 0.000D+00 0.000D+00 0.945D-01 0.906D+00 Coeff: -0.347D-01 0.275D+00 0.368D+00 0.392D+00 Gap= 0.101 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.37D-04 MaxDP=5.90D-03 DE=-8.65D-04 OVMax= 1.59D-02 Cycle 5 Pass 1 IDiag 1: E= -259.044326699127 Delta-E= -0.000200002627 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044326699127 IErMin= 5 ErrMin= 2.56D-04 ErrMax= 2.56D-04 EMaxC= 1.00D-01 BMatC= 8.73D-06 BMatP= 6.98D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: -0.316D-02-0.289D-01-0.165D-01 0.775D-01 0.971D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.315D-02-0.288D-01-0.164D-01 0.773D-01 0.971D+00 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=9.37D-05 MaxDP=8.65D-04 DE=-2.00D-04 OVMax= 2.23D-03 Cycle 6 Pass 1 IDiag 1: E= -259.044331420872 Delta-E= -0.000004721745 Rises=F Damp=F DIIS: error= 7.44D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044331420872 IErMin= 6 ErrMin= 7.44D-05 ErrMax= 7.44D-05 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 8.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-02-0.413D-01-0.438D-01 0.108D-01 0.438D+00 0.633D+00 Coeff: 0.334D-02-0.413D-01-0.438D-01 0.108D-01 0.438D+00 0.633D+00 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=2.38D-04 DE=-4.72D-06 OVMax= 7.72D-04 Cycle 7 Pass 1 IDiag 1: E= -259.044332232876 Delta-E= -0.000000812004 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044332232876 IErMin= 7 ErrMin= 2.68D-05 ErrMax= 2.68D-05 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.905D-03-0.549D-02-0.928D-02-0.670D-02-0.897D-01 0.535D-01 Coeff-Com: 0.106D+01 Coeff: 0.905D-03-0.549D-02-0.928D-02-0.670D-02-0.897D-01 0.535D-01 Coeff: 0.106D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=2.26D-04 DE=-8.12D-07 OVMax= 5.13D-04 Cycle 8 Pass 1 IDiag 1: E= -259.044332381362 Delta-E= -0.000000148486 Rises=F Damp=F DIIS: error= 9.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044332381362 IErMin= 8 ErrMin= 9.43D-06 ErrMax= 9.43D-06 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-03 0.492D-02 0.574D-02-0.839D-04-0.453D-01-0.953D-01 Coeff-Com: 0.728D-01 0.106D+01 Coeff: -0.370D-03 0.492D-02 0.574D-02-0.839D-04-0.453D-01-0.953D-01 Coeff: 0.728D-01 0.106D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.79D-06 MaxDP=4.71D-05 DE=-1.48D-07 OVMax= 1.09D-04 Cycle 9 Pass 1 IDiag 1: E= -259.044332394057 Delta-E= -0.000000012695 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044332394057 IErMin= 9 ErrMin= 2.23D-06 ErrMax= 2.23D-06 EMaxC= 1.00D-01 BMatC= 5.92D-10 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-04-0.494D-03-0.320D-03 0.387D-03 0.169D-01 0.124D-01 Coeff-Com: -0.979D-01-0.202D+00 0.127D+01 Coeff: -0.128D-04-0.494D-03-0.320D-03 0.387D-03 0.169D-01 0.124D-01 Coeff: -0.979D-01-0.202D+00 0.127D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=1.68D-05 DE=-1.27D-08 OVMax= 2.48D-05 Cycle 10 Pass 1 IDiag 1: E= -259.044332395098 Delta-E= -0.000000001041 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044332395098 IErMin=10 ErrMin= 1.28D-06 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 9.17D-11 BMatP= 5.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-04-0.257D-03-0.445D-03 0.588D-04-0.176D-02 0.597D-02 Coeff-Com: 0.219D-01-0.290D-01-0.356D+00 0.136D+01 Coeff: 0.351D-04-0.257D-03-0.445D-03 0.588D-04-0.176D-02 0.597D-02 Coeff: 0.219D-01-0.290D-01-0.356D+00 0.136D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.86D-07 MaxDP=7.26D-06 DE=-1.04D-09 OVMax= 9.95D-06 Cycle 11 Pass 1 IDiag 1: E= -259.044332395198 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.044332395198 IErMin=11 ErrMin= 3.49D-07 ErrMax= 3.49D-07 EMaxC= 1.00D-01 BMatC= 9.59D-12 BMatP= 9.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-04 0.149D-03 0.219D-03-0.155D-03-0.698D-03-0.307D-02 Coeff-Com: -0.714D-03 0.328D-01 0.256D-01-0.556D+00 0.150D+01 Coeff: -0.121D-04 0.149D-03 0.219D-03-0.155D-03-0.698D-03-0.307D-02 Coeff: -0.714D-03 0.328D-01 0.256D-01-0.556D+00 0.150D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=2.23D-06 DE=-1.00D-10 OVMax= 3.22D-06 Cycle 12 Pass 1 IDiag 1: E= -259.044332395209 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 7.58D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.044332395209 IErMin=12 ErrMin= 7.58D-08 ErrMax= 7.58D-08 EMaxC= 1.00D-01 BMatC= 7.34D-13 BMatP= 9.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-05 0.616D-05 0.108D-04 0.332D-04 0.119D-03-0.390D-03 Coeff-Com: -0.119D-02-0.735D-03 0.189D-01-0.351D-01-0.120D+00 0.114D+01 Coeff: -0.139D-05 0.616D-05 0.108D-04 0.332D-04 0.119D-03-0.390D-03 Coeff: -0.119D-02-0.735D-03 0.189D-01-0.351D-01-0.120D+00 0.114D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=3.50D-07 DE=-1.13D-11 OVMax= 5.88D-07 Cycle 13 Pass 1 IDiag 1: E= -259.044332395210 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -259.044332395210 IErMin=13 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D-01 BMatC= 2.10D-14 BMatP= 7.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-06-0.554D-05-0.819D-05 0.411D-05 0.386D-04 0.120D-03 Coeff-Com: 0.437D-04-0.117D-02-0.784D-03 0.203D-01-0.683D-01 0.324D-01 Coeff-Com: 0.102D+01 Coeff: 0.445D-06-0.554D-05-0.819D-05 0.411D-05 0.386D-04 0.120D-03 Coeff: 0.437D-04-0.117D-02-0.784D-03 0.203D-01-0.683D-01 0.324D-01 Coeff: 0.102D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.42D-09 MaxDP=5.03D-08 DE=-4.55D-13 OVMax= 1.29D-07 SCF Done: E(UB+HF-LYP) = -259.044332395 A.U. after 13 cycles Convg = 0.5422D-08 -V/T = 2.5547 S**2 = 0.7537 KE= 1.666250079967D+02 PE=-7.229502841237D+02 EE= 2.251706705570D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 Leave Link 502 at Mon Jun 2 10:20:45 2008, MaxMem= 1468006400 cpu: 6.7 (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= 1116. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:20:46 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 10:20:46 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 10:20:48 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.88451583D-01 2.22494526D-01 6.02428204D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000579341 -0.000447106 -0.001247484 2 6 0.007741432 -0.010925477 0.005182708 3 8 -0.008320772 0.011372583 -0.003935224 ------------------------------------------------------------------- Cartesian Forces: Max 0.011372583 RMS 0.006850019 Leave Link 716 at Mon Jun 2 10:20:49 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014378928 RMS 0.009014357 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 2 3 The second derivative matrix: R1 R2 A1 R1 0.04909 R2 0.01845 1.14948 A1 0.01445 0.00205 0.24968 Eigenvalues --- 0.04775 0.25071 1.14980 RFO step: Lambda=-3.57766040D-04. Quartic linear search produced a step of 0.07954. Iteration 1 RMS(Cart)= 0.02305524 RMS(Int)= 0.00029088 Iteration 2 RMS(Cart)= 0.00023139 RMS(Int)= 0.00000000 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 4.35216 0.00043 0.03372 0.00832 0.04203 4.39419 R2 2.23880 -0.01438 0.00016 -0.01329 -0.01313 2.22567 A1 2.41858 -0.00607 -0.00147 -0.02531 -0.02677 2.39181 Item Value Threshold Converged? Maximum Force 0.014379 0.000450 NO RMS Force 0.009014 0.000300 NO Maximum Displacement 0.031535 0.001800 NO RMS Displacement 0.023033 0.001200 NO Predicted change in Energy=-1.629873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:20:49 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 -2.287793 1.303625 -1.071641 2 6 0 -1.488446 -0.094188 0.605917 3 8 0 -0.765368 -1.020567 0.684225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.325304 0.000000 3 O 3.286748 1.177774 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 178.8428977 2.6953826 2.6553630 Leave Link 202 at Mon Jun 2 10:20:49 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 17 alpha electrons 16 beta electrons nuclear repulsion energy 71.9824026371 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 10:20:50 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= 1115. 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 10:20:50 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 10:20:50 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. of initial guess= 0.7537 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= 1614.57128208721 Leave Link 401 at Mon Jun 2 10:20:51 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 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= -259.044171274795 DIIS: error= 2.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044171274795 IErMin= 1 ErrMin= 2.18D-03 ErrMax= 2.18D-03 EMaxC= 1.00D-01 BMatC= 7.22D-04 BMatP= 7.22D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 GapD= 0.102 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.31D-04 MaxDP=7.94D-03 OVMax= 8.95D-03 Cycle 2 Pass 1 IDiag 1: E= -259.044562737540 Delta-E= -0.000391462745 Rises=F Damp=F DIIS: error= 9.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044562737540 IErMin= 2 ErrMin= 9.38D-04 ErrMax= 9.38D-04 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 7.22D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.38D-03 Coeff-Com: 0.177D+00 0.823D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.175D+00 0.825D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.66D-04 MaxDP=4.78D-03 DE=-3.91D-04 OVMax= 4.89D-03 Cycle 3 Pass 1 IDiag 1: E= -259.044491751926 Delta-E= 0.000070985614 Rises=F Damp=F DIIS: error= 1.97D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.044562737540 IErMin= 2 ErrMin= 9.38D-04 ErrMax= 1.97D-03 EMaxC= 1.00D-01 BMatC= 5.22D-04 BMatP= 1.44D-04 IDIUse=3 WtCom= 1.84D-01 WtEn= 8.16D-01 Coeff-Com: -0.500D-01 0.686D+00 0.364D+00 Coeff-En: 0.000D+00 0.715D+00 0.285D+00 Coeff: -0.918D-02 0.710D+00 0.299D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=2.50D-03 DE= 7.10D-05 OVMax= 3.09D-03 Cycle 4 Pass 1 IDiag 1: E= -259.044593168965 Delta-E= -0.000101417039 Rises=F Damp=F DIIS: error= 2.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044593168965 IErMin= 4 ErrMin= 2.39D-04 ErrMax= 2.39D-04 EMaxC= 1.00D-01 BMatC= 9.46D-06 BMatP= 1.44D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 Coeff-Com: -0.229D-01 0.236D+00 0.318D-01 0.755D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.229D-01 0.235D+00 0.317D-01 0.756D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=3.61D-04 DE=-1.01D-04 OVMax= 5.56D-04 Cycle 5 Pass 1 IDiag 1: E= -259.044595159305 Delta-E= -0.000001990340 Rises=F Damp=F DIIS: error= 7.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044595159305 IErMin= 5 ErrMin= 7.33D-05 ErrMax= 7.33D-05 EMaxC= 1.00D-01 BMatC= 4.90D-07 BMatP= 9.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-02 0.126D-01-0.346D-01 0.357D+00 0.668D+00 Coeff: -0.372D-02 0.126D-01-0.346D-01 0.357D+00 0.668D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=1.05D-04 DE=-1.99D-06 OVMax= 2.87D-04 Cycle 6 Pass 1 IDiag 1: E= -259.044595323069 Delta-E= -0.000000163765 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044595323069 IErMin= 6 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 3.81D-08 BMatP= 4.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-02-0.246D-01-0.189D-01 0.282D-01 0.194D+00 0.820D+00 Coeff: 0.197D-02-0.246D-01-0.189D-01 0.282D-01 0.194D+00 0.820D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=9.04D-06 MaxDP=1.40D-04 DE=-1.64D-07 OVMax= 3.27D-04 Cycle 7 Pass 1 IDiag 1: E= -259.044595348728 Delta-E= -0.000000025659 Rises=F Damp=F DIIS: error= 8.43D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044595348728 IErMin= 7 ErrMin= 8.43D-06 ErrMax= 8.43D-06 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 3.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.117D-01-0.363D-03-0.741D-01-0.929D-01 0.447D+00 Coeff-Com: 0.731D+00 Coeff: 0.138D-02-0.117D-01-0.363D-03-0.741D-01-0.929D-01 0.447D+00 Coeff: 0.731D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=2.67D-05 DE=-2.57D-08 OVMax= 9.82D-05 Cycle 8 Pass 1 IDiag 1: E= -259.044595359054 Delta-E= -0.000000010326 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044595359054 IErMin= 8 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 4.72D-10 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-03 0.264D-02 0.304D-02-0.112D-01-0.303D-01-0.743D-01 Coeff-Com: 0.715D-01 0.104D+01 Coeff: -0.139D-03 0.264D-02 0.304D-02-0.112D-01-0.303D-01-0.743D-01 Coeff: 0.715D-01 0.104D+01 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=1.60D-05 DE=-1.03D-08 OVMax= 4.11D-05 Cycle 9 Pass 1 IDiag 1: E= -259.044595359815 Delta-E= -0.000000000761 Rises=F Damp=F DIIS: error= 5.46D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044595359815 IErMin= 9 ErrMin= 5.46D-07 ErrMax= 5.46D-07 EMaxC= 1.00D-01 BMatC= 3.72D-11 BMatP= 4.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.810D-03-0.581D-04 0.638D-02 0.110D-01-0.321D-01 Coeff-Com: -0.671D-01-0.846D-01 0.117D+01 Coeff: -0.109D-03 0.810D-03-0.581D-04 0.638D-02 0.110D-01-0.321D-01 Coeff: -0.671D-01-0.846D-01 0.117D+01 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=4.05D-06 DE=-7.61D-10 OVMax= 6.15D-06 Cycle 10 Pass 1 IDiag 1: E= -259.044595359875 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044595359875 IErMin=10 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D-01 BMatC= 4.89D-12 BMatP= 3.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-04-0.346D-03-0.271D-03-0.458D-03-0.474D-03 0.145D-01 Coeff-Com: 0.512D-02-0.591D-01-0.271D+00 0.131D+01 Coeff: 0.339D-04-0.346D-03-0.271D-03-0.458D-03-0.474D-03 0.145D-01 Coeff: 0.512D-02-0.591D-01-0.271D+00 0.131D+01 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.80D-06 DE=-5.93D-11 OVMax= 2.28D-06 Cycle 11 Pass 1 IDiag 1: E= -259.044595359881 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 7.66D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.044595359881 IErMin=11 ErrMin= 7.66D-08 ErrMax= 7.66D-08 EMaxC= 1.00D-01 BMatC= 8.63D-13 BMatP= 4.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.971D-05-0.805D-04 0.446D-04-0.755D-03-0.123D-02 0.114D-02 Coeff-Com: 0.125D-01 0.146D-01-0.991D-01-0.156D+00 0.123D+01 Coeff: 0.971D-05-0.805D-04 0.446D-04-0.755D-03-0.123D-02 0.114D-02 Coeff: 0.125D-01 0.146D-01-0.991D-01-0.156D+00 0.123D+01 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=5.28D-07 DE=-6.14D-12 OVMax= 6.95D-07 Cycle 12 Pass 1 IDiag 1: E= -259.044595359882 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.89D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.044595359882 IErMin=12 ErrMin= 1.89D-08 ErrMax= 1.89D-08 EMaxC= 1.00D-01 BMatC= 3.88D-14 BMatP= 8.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.636D-05 0.656D-04 0.198D-04 0.253D-03 0.302D-03-0.185D-02 Coeff-Com: -0.413D-02 0.317D-02 0.532D-01-0.112D+00-0.271D+00 0.133D+01 Coeff: -0.636D-05 0.656D-04 0.198D-04 0.253D-03 0.302D-03-0.185D-02 Coeff: -0.413D-02 0.317D-02 0.532D-01-0.112D+00-0.271D+00 0.133D+01 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.43D-07 DE=-9.09D-13 OVMax= 2.41D-07 Cycle 13 Pass 1 IDiag 1: E= -259.044595359882 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.56D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -259.044595359882 IErMin=13 ErrMin= 2.56D-09 ErrMax= 2.56D-09 EMaxC= 1.00D-01 BMatC= 4.57D-16 BMatP= 3.88D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-06-0.226D-05-0.155D-05-0.145D-05 0.120D-04 0.841D-04 Coeff-Com: -0.931D-06-0.451D-03-0.136D-02 0.109D-01-0.540D-02-0.144D+00 Coeff-Com: 0.114D+01 Coeff: 0.105D-06-0.226D-05-0.155D-05-0.145D-05 0.120D-04 0.841D-04 Coeff: -0.931D-06-0.451D-03-0.136D-02 0.109D-01-0.540D-02-0.144D+00 Coeff: 0.114D+01 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.17D-09 MaxDP=1.31D-08 DE=-1.71D-13 OVMax= 2.65D-08 SCF Done: E(UB+HF-LYP) = -259.044595360 A.U. after 13 cycles Convg = 0.1170D-08 -V/T = 2.5544 S**2 = 0.7535 KE= 1.666522649905D+02 PE=-7.227228896254D+02 EE= 2.250436266380D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:20:54 2008, MaxMem= 1468006400 cpu: 7.2 (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= 1115. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:20:55 2008, MaxMem= 1468006400 cpu: 1.3 (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 10:20:55 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 10:20:57 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.70763274D-01 1.97717711D-01 7.11752810D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000556631 -0.000565662 -0.000711022 2 6 0.000621253 -0.001436307 0.002943034 3 8 -0.001177884 0.002001970 -0.002232012 ------------------------------------------------------------------- Cartesian Forces: Max 0.002943034 RMS 0.001585452 Leave Link 716 at Mon Jun 2 10:20:58 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004669255 RMS 0.003043165 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= 1.61D+00 RLast= 5.15D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.04601 R2 0.03787 1.29445 A1 0.03705 -0.12952 0.17398 Eigenvalues --- 0.03186 0.17246 1.31011 RFO step: Lambda=-8.76155218D-05. Quartic linear search produced a step of 0.72672. Iteration 1 RMS(Cart)= 0.02954582 RMS(Int)= 0.00059597 Iteration 2 RMS(Cart)= 0.00050414 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39419 -0.00002 0.03055 0.00615 0.03669 4.43088 R2 2.22567 -0.00245 -0.00954 0.00261 -0.00693 2.21874 A1 2.39181 -0.00467 -0.01946 -0.02025 -0.03971 2.35210 Item Value Threshold Converged? Maximum Force 0.004669 0.000450 NO RMS Force 0.003043 0.000300 NO Maximum Displacement 0.040487 0.001800 NO RMS Displacement 0.029596 0.001200 NO Predicted change in Energy=-1.017067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:20:58 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 -2.285346 1.302314 -1.079136 2 6 0 -1.491130 -0.095851 0.627342 3 8 0 -0.765131 -1.017593 0.670295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.344720 0.000000 3 O 3.279258 1.174107 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 163.0217985 2.6960679 2.6522055 Leave Link 202 at Mon Jun 2 10:20:58 2008, MaxMem= 1468006400 cpu: 0.1 (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 17 alpha electrons 16 beta electrons nuclear repulsion energy 71.8908266520 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 10:20:59 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= 1116. 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 10:20:59 2008, MaxMem= 1468006400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:20:59 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. of initial guess= 0.7535 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= 1614.68849134010 Leave Link 401 at Mon Jun 2 10:21:00 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 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= -259.043968853546 DIIS: error= 3.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.043968853546 IErMin= 1 ErrMin= 3.00D-03 ErrMax= 3.00D-03 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 1.25D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 GapD= 0.104 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.50D-04 MaxDP=1.15D-02 OVMax= 1.26D-02 Cycle 2 Pass 1 IDiag 1: E= -259.044711782139 Delta-E= -0.000742928593 Rises=F Damp=F DIIS: error= 6.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044711782139 IErMin= 2 ErrMin= 6.18D-04 ErrMax= 6.18D-04 EMaxC= 1.00D-01 BMatC= 5.65D-05 BMatP= 1.25D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.18D-03 Coeff-Com: -0.286D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.285D-01 0.103D+01 Gap= 0.105 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.03D-04 MaxDP=3.27D-03 DE=-7.43D-04 OVMax= 3.40D-03 Cycle 3 Pass 1 IDiag 1: E= -259.044679662408 Delta-E= 0.000032119730 Rises=F Damp=F DIIS: error= 1.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.044711782139 IErMin= 2 ErrMin= 6.18D-04 ErrMax= 1.38D-03 EMaxC= 1.00D-01 BMatC= 2.57D-04 BMatP= 5.65D-05 IDIUse=3 WtCom= 2.12D-01 WtEn= 7.88D-01 Coeff-Com: -0.620D-01 0.746D+00 0.315D+00 Coeff-En: 0.000D+00 0.740D+00 0.260D+00 Coeff: -0.132D-01 0.741D+00 0.272D+00 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=2.17D-03 DE= 3.21D-05 OVMax= 2.43D-03 Cycle 4 Pass 1 IDiag 1: E= -259.044729911074 Delta-E= -0.000050248666 Rises=F Damp=F DIIS: error= 8.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044729911074 IErMin= 4 ErrMin= 8.28D-05 ErrMax= 8.28D-05 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 5.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.139D+00 0.671D-01 0.810D+00 Coeff: -0.168D-01 0.139D+00 0.671D-01 0.810D+00 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.74D-05 MaxDP=1.94D-04 DE=-5.02D-05 OVMax= 6.82D-04 Cycle 5 Pass 1 IDiag 1: E= -259.044730328837 Delta-E= -0.000000417762 Rises=F Damp=F DIIS: error= 6.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044730328837 IErMin= 5 ErrMin= 6.27D-05 ErrMax= 6.27D-05 EMaxC= 1.00D-01 BMatC= 4.16D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02-0.152D-01-0.423D-02 0.381D+00 0.640D+00 Coeff: -0.102D-02-0.152D-01-0.423D-02 0.381D+00 0.640D+00 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=1.30D-04 DE=-4.18D-07 OVMax= 2.91D-04 Cycle 6 Pass 1 IDiag 1: E= -259.044730467182 Delta-E= -0.000000138345 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044730467182 IErMin= 6 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 4.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-02-0.190D-01-0.113D-01-0.220D-01 0.945D-01 0.956D+00 Coeff: 0.163D-02-0.190D-01-0.113D-01-0.220D-01 0.945D-01 0.956D+00 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.54D-06 MaxDP=7.23D-05 DE=-1.38D-07 OVMax= 1.42D-04 Cycle 7 Pass 1 IDiag 1: E= -259.044730481526 Delta-E= -0.000000014343 Rises=F Damp=F DIIS: error= 3.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044730481526 IErMin= 7 ErrMin= 3.91D-06 ErrMax= 3.91D-06 EMaxC= 1.00D-01 BMatC= 4.81D-09 BMatP= 1.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D-03-0.605D-02-0.461D-02-0.499D-01-0.303D-01 0.424D+00 Coeff-Com: 0.666D+00 Coeff: 0.756D-03-0.605D-02-0.461D-02-0.499D-01-0.303D-01 0.424D+00 Coeff: 0.666D+00 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.57D-05 DE=-1.43D-08 OVMax= 5.19D-05 Cycle 8 Pass 1 IDiag 1: E= -259.044730484369 Delta-E= -0.000000002843 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044730484369 IErMin= 8 ErrMin= 2.03D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 9.97D-10 BMatP= 4.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.285D-02 0.990D-03-0.177D-01-0.364D-01-0.787D-01 Coeff-Com: 0.314D+00 0.815D+00 Coeff: -0.115D-03 0.285D-02 0.990D-03-0.177D-01-0.364D-01-0.787D-01 Coeff: 0.314D+00 0.815D+00 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=2.13D-05 DE=-2.84D-09 OVMax= 4.53D-05 Cycle 9 Pass 1 IDiag 1: E= -259.044730485269 Delta-E= -0.000000000900 Rises=F Damp=F DIIS: error= 6.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044730485269 IErMin= 9 ErrMin= 6.42D-07 ErrMax= 6.42D-07 EMaxC= 1.00D-01 BMatC= 6.40D-11 BMatP= 9.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.769D-03 0.581D-03 0.795D-02 0.886D-02-0.526D-01 Coeff-Com: -0.143D+00-0.511D-01 0.123D+01 Coeff: -0.106D-03 0.769D-03 0.581D-03 0.795D-02 0.886D-02-0.526D-01 Coeff: -0.143D+00-0.511D-01 0.123D+01 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.34D-07 MaxDP=4.51D-06 DE=-9.00D-10 OVMax= 8.13D-06 Cycle 10 Pass 1 IDiag 1: E= -259.044730485365 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044730485365 IErMin=10 ErrMin= 2.33D-07 ErrMax= 2.33D-07 EMaxC= 1.00D-01 BMatC= 3.43D-12 BMatP= 6.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-04-0.526D-03-0.345D-03-0.205D-02-0.108D-02 0.267D-01 Coeff-Com: 0.399D-01-0.292D-01-0.519D+00 0.149D+01 Coeff: 0.519D-04-0.526D-03-0.345D-03-0.205D-02-0.108D-02 0.267D-01 Coeff: 0.399D-01-0.292D-01-0.519D+00 0.149D+01 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=9.83D-08 MaxDP=1.55D-06 DE=-9.55D-11 OVMax= 2.43D-06 Cycle 11 Pass 1 IDiag 1: E= -259.044730485371 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.62D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.044730485371 IErMin=11 ErrMin= 4.62D-08 ErrMax= 4.62D-08 EMaxC= 1.00D-01 BMatC= 3.20D-13 BMatP= 3.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-05 0.113D-03 0.817D-04 0.262D-03-0.310D-03-0.556D-02 Coeff-Com: -0.129D-02 0.563D-02 0.108D+00-0.505D+00 0.140D+01 Coeff: -0.973D-05 0.113D-03 0.817D-04 0.262D-03-0.310D-03-0.556D-02 Coeff: -0.129D-02 0.563D-02 0.108D+00-0.505D+00 0.140D+01 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=3.52D-07 DE=-6.14D-12 OVMax= 5.41D-07 Cycle 12 Pass 1 IDiag 1: E= -259.044730485371 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.044730485371 IErMin=12 ErrMin= 1.07D-08 ErrMax= 1.07D-08 EMaxC= 1.00D-01 BMatC= 1.54D-14 BMatP= 3.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-05 0.391D-04 0.234D-04 0.152D-03 0.103D-03-0.176D-02 Coeff-Com: -0.405D-02 0.259D-02 0.335D-01-0.767D-01-0.141D+00 0.119D+01 Coeff: -0.390D-05 0.391D-04 0.234D-04 0.152D-03 0.103D-03-0.176D-02 Coeff: -0.405D-02 0.259D-02 0.335D-01-0.767D-01-0.141D+00 0.119D+01 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.40D-09 MaxDP=9.11D-08 DE=-2.27D-13 OVMax= 1.63D-07 SCF Done: E(UB+HF-LYP) = -259.044730485 A.U. after 12 cycles Convg = 0.7400D-08 -V/T = 2.5542 S**2 = 0.7534 KE= 1.666692766000D+02 PE=-7.225643291967D+02 EE= 2.249594954593D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:02 2008, MaxMem= 1468006400 cpu: 5.5 (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= 1116. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:03 2008, MaxMem= 1468006400 cpu: 1.3 (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 10:21:03 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 10:21:05 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.63212646D-01 1.90007925D-01 6.36511894D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000457296 -0.000574207 -0.000172321 2 6 -0.003360986 0.003964109 0.001274015 3 8 0.002903690 -0.003389902 -0.001101694 ------------------------------------------------------------------- Cartesian Forces: Max 0.003964109 RMS 0.002364990 Leave Link 716 at Mon Jun 2 10:21:06 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004419936 RMS 0.003044883 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 2 3 4 5 Trust test= 1.33D+00 RLast= 5.45D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.04334 R2 0.00554 1.82046 A1 0.03014 -0.13968 0.09798 Eigenvalues --- 0.02761 0.10245 1.83172 RFO step: Lambda=-5.49891019D-05. Quartic linear search produced a step of 0.52545. Iteration 1 RMS(Cart)= 0.02491529 RMS(Int)= 0.00043041 Iteration 2 RMS(Cart)= 0.00038476 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43088 -0.00037 0.01928 -0.00373 0.01555 4.44643 R2 2.21874 0.00442 -0.00364 0.00338 -0.00026 2.21848 A1 2.35210 -0.00285 -0.02086 -0.01351 -0.03437 2.31773 Item Value Threshold Converged? Maximum Force 0.004420 0.000450 NO RMS Force 0.003045 0.000300 NO Maximum Displacement 0.031153 0.001800 NO RMS Displacement 0.025031 0.001200 NO Predicted change in Energy=-4.530042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:06 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 -2.281147 1.297782 -1.082291 2 6 0 -1.495120 -0.094713 0.643827 3 8 0 -0.765340 -1.014199 0.656965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.352948 0.000000 3 O 3.266181 1.173971 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 150.8133939 2.7100730 2.6622335 Leave Link 202 at Mon Jun 2 10:21:06 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 17 alpha electrons 16 beta electrons nuclear repulsion energy 71.9015620043 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 10:21:07 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 10:21:07 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:21:08 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. of initial guess= 0.7534 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= 1614.68246887496 Leave Link 401 at Mon Jun 2 10:21:08 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 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= -259.044264208775 DIIS: error= 2.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044264208775 IErMin= 1 ErrMin= 2.49D-03 ErrMax= 2.49D-03 EMaxC= 1.00D-01 BMatC= 8.67D-04 BMatP= 8.67D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.49D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 GapD= 0.106 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.91D-04 MaxDP=9.74D-03 OVMax= 1.04D-02 Cycle 2 Pass 1 IDiag 1: E= -259.044786959355 Delta-E= -0.000522750580 Rises=F Damp=F DIIS: error= 4.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044786959355 IErMin= 2 ErrMin= 4.91D-04 ErrMax= 4.91D-04 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 8.67D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.91D-03 Coeff-Com: -0.868D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.864D-01 0.109D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=1.04D-03 DE=-5.23D-04 OVMax= 1.91D-03 Cycle 3 Pass 1 IDiag 1: E= -259.044793872262 Delta-E= -0.000006912907 Rises=F Damp=F DIIS: error= 8.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.044793872262 IErMin= 3 ErrMin= 8.91D-05 ErrMax= 8.91D-05 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 1.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-01 0.282D+00 0.743D+00 Coeff: -0.245D-01 0.282D+00 0.743D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.60D-05 MaxDP=8.23D-04 DE=-6.91D-06 OVMax= 1.85D-03 Cycle 4 Pass 1 IDiag 1: E= -259.044794331721 Delta-E= -0.000000459459 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044794331721 IErMin= 3 ErrMin= 8.91D-05 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 2.00D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.731D-02 0.726D-01 0.488D+00 0.446D+00 Coeff-En: 0.000D+00 0.000D+00 0.365D+00 0.635D+00 Coeff: -0.731D-02 0.726D-01 0.488D+00 0.447D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=3.55D-04 DE=-4.59D-07 OVMax= 5.38D-04 Cycle 5 Pass 1 IDiag 1: E= -259.044794902166 Delta-E= -0.000000570445 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044794902166 IErMin= 5 ErrMin= 4.18D-05 ErrMax= 4.18D-05 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-02 0.145D-01 0.265D+00 0.303D+00 0.420D+00 Coeff: -0.206D-02 0.145D-01 0.265D+00 0.303D+00 0.420D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.40D-06 MaxDP=1.18D-04 DE=-5.70D-07 OVMax= 2.40D-04 Cycle 6 Pass 1 IDiag 1: E= -259.044794962444 Delta-E= -0.000000060278 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044794962444 IErMin= 6 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 3.19D-08 BMatP= 2.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.150D-01 0.417D-01 0.644D-01 0.256D+00 0.652D+00 Coeff: 0.103D-02-0.150D-01 0.417D-01 0.644D-01 0.256D+00 0.652D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=3.47D-05 DE=-6.03D-08 OVMax= 5.53D-05 Cycle 7 Pass 1 IDiag 1: E= -259.044794971716 Delta-E= -0.000000009272 Rises=F Damp=F DIIS: error= 5.88D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044794971716 IErMin= 7 ErrMin= 5.88D-06 ErrMax= 5.88D-06 EMaxC= 1.00D-01 BMatC= 3.63D-09 BMatP= 3.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.815D-03-0.972D-02-0.232D-01-0.168D-01 0.589D-01 0.313D+00 Coeff-Com: 0.676D+00 Coeff: 0.815D-03-0.972D-02-0.232D-01-0.168D-01 0.589D-01 0.313D+00 Coeff: 0.676D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=1.32D-05 DE=-9.27D-09 OVMax= 2.86D-05 Cycle 8 Pass 1 IDiag 1: E= -259.044794973293 Delta-E= -0.000000001577 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044794973293 IErMin= 8 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 3.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-04 0.123D-02-0.990D-02-0.110D-01-0.256D-01-0.746D-01 Coeff-Com: 0.110D+00 0.101D+01 Coeff: -0.647D-04 0.123D-02-0.990D-02-0.110D-01-0.256D-01-0.746D-01 Coeff: 0.110D+00 0.101D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.65D-07 MaxDP=8.94D-06 DE=-1.58D-09 OVMax= 1.56D-05 Cycle 9 Pass 1 IDiag 1: E= -259.044794973613 Delta-E= -0.000000000320 Rises=F Damp=F DIIS: error= 5.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044794973613 IErMin= 9 ErrMin= 5.72D-07 ErrMax= 5.72D-07 EMaxC= 1.00D-01 BMatC= 3.29D-11 BMatP= 3.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03 0.127D-02 0.508D-02 0.593D-02 0.168D-02-0.345D-01 Coeff-Com: -0.128D+00-0.226D+00 0.137D+01 Coeff: -0.112D-03 0.127D-02 0.508D-02 0.593D-02 0.168D-02-0.345D-01 Coeff: -0.128D+00-0.226D+00 0.137D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=4.27D-06 DE=-3.20D-10 OVMax= 5.98D-06 Cycle 10 Pass 1 IDiag 1: E= -259.044794973668 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044794973668 IErMin=10 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 3.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-04-0.484D-03-0.794D-03-0.114D-02 0.638D-03 0.176D-01 Coeff-Com: 0.279D-01 0.670D-02-0.429D+00 0.138D+01 Coeff: 0.389D-04-0.484D-03-0.794D-03-0.114D-02 0.638D-03 0.176D-01 Coeff: 0.279D-01 0.670D-02-0.429D+00 0.138D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.01D-08 MaxDP=1.09D-06 DE=-5.47D-11 OVMax= 1.58D-06 Cycle 11 Pass 1 IDiag 1: E= -259.044794973671 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.46D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.044794973671 IErMin=11 ErrMin= 5.46D-08 ErrMax= 5.46D-08 EMaxC= 1.00D-01 BMatC= 1.79D-13 BMatP= 1.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.580D-05-0.654D-04-0.200D-03-0.233D-03 0.318D-03 0.642D-03 Coeff-Com: 0.697D-02 0.944D-02-0.629D-01-0.566D-01 0.110D+01 Coeff: 0.580D-05-0.654D-04-0.200D-03-0.233D-03 0.318D-03 0.642D-03 Coeff: 0.697D-02 0.944D-02-0.629D-01-0.566D-01 0.110D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=2.89D-07 DE=-2.96D-12 OVMax= 5.90D-07 Cycle 12 Pass 1 IDiag 1: E= -259.044794973671 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.50D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.044794973671 IErMin=12 ErrMin= 1.50D-08 ErrMax= 1.50D-08 EMaxC= 1.00D-01 BMatC= 3.53D-14 BMatP= 1.79D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-05 0.716D-04 0.173D-03 0.142D-03-0.377D-03-0.170D-02 Coeff-Com: -0.517D-02-0.472D-02 0.707D-01-0.150D+00-0.242D+00 0.133D+01 Coeff: -0.586D-05 0.716D-04 0.173D-03 0.142D-03-0.377D-03-0.170D-02 Coeff: -0.517D-02-0.472D-02 0.707D-01-0.150D+00-0.242D+00 0.133D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.89D-09 MaxDP=7.30D-08 DE=-3.41D-13 OVMax= 1.45D-07 SCF Done: E(UB+HF-LYP) = -259.044794974 A.U. after 12 cycles Convg = 0.6886D-08 -V/T = 2.5542 S**2 = 0.7534 KE= 1.666727835590D+02 PE=-7.225969126788D+02 EE= 2.249777721417D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:10 2008, MaxMem= 1468006400 cpu: 5.7 (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= 1118. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:11 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 10:21:11 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 10:21:13 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.64871762D-01 1.96093114D-01 4.66297432D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000318838 -0.000468530 0.000143598 2 6 -0.003596630 0.004460972 0.000397873 3 8 0.003277791 -0.003992442 -0.000541471 ------------------------------------------------------------------- Cartesian Forces: Max 0.004460972 RMS 0.002588711 Leave Link 716 at Mon Jun 2 10:21:13 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005162568 RMS 0.003095808 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= 1.42D+00 RLast= 3.77D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.04381 R2 0.00164 1.80706 A1 0.01639 0.00881 0.05069 Eigenvalues --- 0.03049 0.06396 1.80711 RFO step: Lambda=-2.58860232D-05. Quartic linear search produced a step of 0.71303. Iteration 1 RMS(Cart)= 0.02097418 RMS(Int)= 0.00025848 Iteration 2 RMS(Cart)= 0.00023686 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 4.44643 -0.00049 0.01109 -0.01227 -0.00118 4.44525 R2 2.21848 0.00516 -0.00018 0.00317 0.00299 2.22147 A1 2.31773 -0.00136 -0.02451 -0.00255 -0.02706 2.29067 Item Value Threshold Converged? Maximum Force 0.005163 0.000450 NO RMS Force 0.003096 0.000300 NO Maximum Displacement 0.022053 0.001800 NO RMS Displacement 0.021074 0.001200 NO Predicted change in Energy=-2.643763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:14 2008, MaxMem= 1468006400 cpu: 0.5 (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 -2.276044 1.291284 -1.081909 2 6 0 -1.499489 -0.091878 0.655115 3 8 0 -0.766074 -1.010536 0.645295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.352324 0.000000 3 O 3.249864 1.175553 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 142.1138755 2.7331647 2.6815918 Leave Link 202 at Mon Jun 2 10:21:14 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 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.0028968692 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 10:21:14 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 10:21:15 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:21:15 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. of initial guess= 0.7534 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= 1614.58631867324 Leave Link 401 at Mon Jun 2 10:21:16 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 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= -259.044512012946 DIIS: error= 1.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044512012946 IErMin= 1 ErrMin= 1.87D-03 ErrMax= 1.87D-03 EMaxC= 1.00D-01 BMatC= 5.19D-04 BMatP= 5.19D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 GapD= 0.107 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.19D-04 MaxDP=7.41D-03 OVMax= 7.64D-03 Cycle 2 Pass 1 IDiag 1: E= -259.044821402352 Delta-E= -0.000309389406 Rises=F Damp=F DIIS: error= 3.52D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044821402352 IErMin= 2 ErrMin= 3.52D-04 ErrMax= 3.52D-04 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 5.19D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.52D-03 Coeff-Com: -0.453D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.452D-01 0.105D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=1.51D-03 DE=-3.09D-04 OVMax= 2.05D-03 Cycle 3 Pass 1 IDiag 1: E= -259.044808976617 Delta-E= 0.000012425736 Rises=F Damp=F DIIS: error= 8.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.044821402352 IErMin= 2 ErrMin= 3.52D-04 ErrMax= 8.50D-04 EMaxC= 1.00D-01 BMatC= 9.47D-05 BMatP= 2.10D-05 IDIUse=3 WtCom= 2.55D-01 WtEn= 7.45D-01 Coeff-Com: -0.649D-01 0.755D+00 0.310D+00 Coeff-En: 0.000D+00 0.739D+00 0.261D+00 Coeff: -0.166D-01 0.743D+00 0.274D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.58D-05 MaxDP=1.24D-03 DE= 1.24D-05 OVMax= 1.53D-03 Cycle 4 Pass 1 IDiag 1: E= -259.044828419182 Delta-E= -0.000019442565 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044828419182 IErMin= 4 ErrMin= 4.99D-05 ErrMax= 4.99D-05 EMaxC= 1.00D-01 BMatC= 5.02D-07 BMatP= 2.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.137D+00 0.765D-01 0.801D+00 Coeff: -0.152D-01 0.137D+00 0.765D-01 0.801D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.98D-05 MaxDP=3.35D-04 DE=-1.94D-05 OVMax= 1.03D-03 Cycle 5 Pass 1 IDiag 1: E= -259.044828482543 Delta-E= -0.000000063361 Rises=F Damp=F DIIS: error= 5.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044828482543 IErMin= 4 ErrMin= 4.99D-05 ErrMax= 5.12D-05 EMaxC= 1.00D-01 BMatC= 5.41D-07 BMatP= 5.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-02 0.291D-02 0.146D-01 0.524D+00 0.462D+00 Coeff: -0.323D-02 0.291D-02 0.146D-01 0.524D+00 0.462D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.48D-04 DE=-6.34D-08 OVMax= 3.58D-04 Cycle 6 Pass 1 IDiag 1: E= -259.044828668451 Delta-E= -0.000000185908 Rises=F Damp=F DIIS: error= 6.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044828668451 IErMin= 6 ErrMin= 6.07D-06 ErrMax= 6.07D-06 EMaxC= 1.00D-01 BMatC= 4.34D-09 BMatP= 5.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.180D-01-0.695D-02 0.355D-01 0.463D-02 0.984D+00 Coeff: 0.122D-02-0.180D-01-0.695D-02 0.355D-01 0.463D-02 0.984D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.98D-05 DE=-1.86D-07 OVMax= 3.79D-05 Cycle 7 Pass 1 IDiag 1: E= -259.044828671224 Delta-E= -0.000000002773 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044828671224 IErMin= 7 ErrMin= 2.09D-06 ErrMax= 2.09D-06 EMaxC= 1.00D-01 BMatC= 7.39D-10 BMatP= 4.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.650D-03-0.681D-02-0.350D-02-0.137D-01-0.239D-01 0.335D+00 Coeff-Com: 0.712D+00 Coeff: 0.650D-03-0.681D-02-0.350D-02-0.137D-01-0.239D-01 0.335D+00 Coeff: 0.712D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.39D-07 MaxDP=9.94D-06 DE=-2.77D-09 OVMax= 2.27D-05 Cycle 8 Pass 1 IDiag 1: E= -259.044828671578 Delta-E= -0.000000000354 Rises=F Damp=F DIIS: error= 8.80D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044828671578 IErMin= 8 ErrMin= 8.80D-07 ErrMax= 8.80D-07 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 7.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-04 0.132D-02 0.366D-03-0.137D-01-0.115D-01-0.801D-01 Coeff-Com: 0.220D+00 0.883D+00 Coeff: -0.308D-04 0.132D-02 0.366D-03-0.137D-01-0.115D-01-0.801D-01 Coeff: 0.220D+00 0.883D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=5.23D-06 DE=-3.54D-10 OVMax= 5.37D-06 Cycle 9 Pass 1 IDiag 1: E= -259.044828671683 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 4.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044828671683 IErMin= 9 ErrMin= 4.10D-07 ErrMax= 4.10D-07 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.986D-03 0.665D-03 0.538D-02 0.805D-02-0.398D-01 Coeff-Com: -0.175D+00-0.162D+00 0.136D+01 Coeff: -0.111D-03 0.986D-03 0.665D-03 0.538D-02 0.805D-02-0.398D-01 Coeff: -0.175D+00-0.162D+00 0.136D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=3.39D-06 DE=-1.05D-10 OVMax= 4.10D-06 Cycle 10 Pass 1 IDiag 1: E= -259.044828671705 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044828671705 IErMin=10 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 1.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-04-0.281D-03-0.200D-03 0.115D-03-0.119D-02 0.136D-01 Coeff-Com: 0.133D-01-0.359D-01-0.294D+00 0.130D+01 Coeff: 0.226D-04-0.281D-03-0.200D-03 0.115D-03-0.119D-02 0.136D-01 Coeff: 0.133D-01-0.359D-01-0.294D+00 0.130D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.48D-08 MaxDP=8.38D-07 DE=-2.19D-11 OVMax= 1.29D-06 Cycle 11 Pass 1 IDiag 1: E= -259.044828671707 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.10D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.044828671707 IErMin=11 ErrMin= 4.10D-08 ErrMax= 4.10D-08 EMaxC= 1.00D-01 BMatC= 1.72D-13 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-04-0.102D-03-0.444D-04-0.442D-03-0.358D-03 0.387D-02 Coeff-Com: 0.129D-01 0.176D-01-0.133D+00 0.831D-01 0.102D+01 Coeff: 0.103D-04-0.102D-03-0.444D-04-0.442D-03-0.358D-03 0.387D-02 Coeff: 0.129D-01 0.176D-01-0.133D+00 0.831D-01 0.102D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.61D-07 DE=-1.76D-12 OVMax= 2.79D-07 Cycle 12 Pass 1 IDiag 1: E= -259.044828671707 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.69D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.044828671707 IErMin=12 ErrMin= 5.69D-09 ErrMax= 5.69D-09 EMaxC= 1.00D-01 BMatC= 2.06D-15 BMatP= 1.72D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-05 0.311D-04 0.142D-04 0.106D-03 0.964D-04-0.133D-02 Coeff-Com: -0.329D-02-0.365D-02 0.412D-01-0.640D-01-0.239D+00 0.127D+01 Coeff: -0.295D-05 0.311D-04 0.142D-04 0.106D-03 0.964D-04-0.133D-02 Coeff: -0.329D-02-0.365D-02 0.412D-01-0.640D-01-0.239D+00 0.127D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.11D-09 MaxDP=2.30D-08 DE=-1.71D-13 OVMax= 4.85D-08 SCF Done: E(UB+HF-LYP) = -259.044828672 A.U. after 12 cycles Convg = 0.2114D-08 -V/T = 2.5542 S**2 = 0.7534 KE= 1.666692451785D+02 PE=-7.228012787743D+02 EE= 2.250843080549D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:17 2008, MaxMem= 1468006400 cpu: 5.7 (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= 1118. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:18 2008, MaxMem= 1468006400 cpu: 1.6 (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 10:21:18 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 10:21:20 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.70892248D-01 2.08254312D-01 2.70521490D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000151280 -0.000276398 0.000260128 2 6 -0.001979453 0.002553106 -0.000159058 3 8 0.001828174 -0.002276708 -0.000101071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002553106 RMS 0.001459249 Leave Link 716 at Mon Jun 2 10:21:21 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002924565 RMS 0.001708283 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= 1.27D+00 RLast= 2.72D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.04091 R2 0.03672 1.43912 A1 0.00540 0.07471 0.05136 Eigenvalues --- 0.03860 0.04869 1.44410 RFO step: Lambda=-8.31574587D-06. Quartic linear search produced a step of 0.36900. Iteration 1 RMS(Cart)= 0.00809215 RMS(Int)= 0.00001239 Iteration 2 RMS(Cart)= 0.00001107 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 4.44525 -0.00041 -0.00044 -0.01105 -0.01148 4.43377 R2 2.22147 0.00292 0.00110 0.00155 0.00265 2.22412 A1 2.29067 -0.00019 -0.00998 0.00375 -0.00624 2.28444 Item Value Threshold Converged? Maximum Force 0.002925 0.000450 NO RMS Force 0.001708 0.000300 NO Maximum Displacement 0.007355 0.001800 NO RMS Displacement 0.008098 0.001200 NO Predicted change in Energy=-6.823349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:21 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 -2.273403 1.287392 -1.079455 2 6 0 -1.501507 -0.089625 0.656309 3 8 0 -0.766697 -1.008897 0.641647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.346248 0.000000 3 O 3.241189 1.176954 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 140.1849353 2.7484675 2.6956172 Leave Link 202 at Mon Jun 2 10:21:21 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 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.1098252777 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 10:21:21 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= 1117. 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 10:21:22 2008, MaxMem= 1468006400 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:21:22 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. of initial guess= 0.7534 Leave Link 401 at Mon Jun 2 10:21:23 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 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= -259.044818630750 DIIS: error= 3.73D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044818630750 IErMin= 1 ErrMin= 3.73D-04 ErrMax= 3.73D-04 EMaxC= 1.00D-01 BMatC= 3.12D-05 BMatP= 3.12D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.73D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=1.49D-03 OVMax= 3.24D-03 Cycle 2 Pass 1 IDiag 1: E= -259.044835018877 Delta-E= -0.000016388127 Rises=F Damp=F DIIS: error= 2.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044835018877 IErMin= 2 ErrMin= 2.74D-04 ErrMax= 2.74D-04 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 3.12D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 Coeff-Com: 0.280D+00 0.720D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.279D+00 0.721D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.65D-05 MaxDP=9.59D-04 DE=-1.64D-05 OVMax= 1.24D-03 Cycle 3 Pass 1 IDiag 1: E= -259.044832171328 Delta-E= 0.000002847548 Rises=F Damp=F DIIS: error= 4.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.044835018877 IErMin= 2 ErrMin= 2.74D-04 ErrMax= 4.48D-04 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 1.09D-05 IDIUse=3 WtCom= 3.21D-01 WtEn= 6.79D-01 Coeff-Com: -0.558D-01 0.636D+00 0.420D+00 Coeff-En: 0.000D+00 0.641D+00 0.359D+00 Coeff: -0.179D-01 0.639D+00 0.379D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.80D-05 MaxDP=6.48D-04 DE= 2.85D-06 OVMax= 7.74D-04 Cycle 4 Pass 1 IDiag 1: E= -259.044837412050 Delta-E= -0.000005240721 Rises=F Damp=F DIIS: error= 4.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044837412050 IErMin= 4 ErrMin= 4.71D-05 ErrMax= 4.71D-05 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-01 0.322D+00 0.195D+00 0.513D+00 Coeff: -0.295D-01 0.322D+00 0.195D+00 0.513D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=1.83D-04 DE=-5.24D-06 OVMax= 4.47D-04 Cycle 5 Pass 1 IDiag 1: E= -259.044837522559 Delta-E= -0.000000110509 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044837522559 IErMin= 5 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 3.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-02 0.754D-02 0.532D-02 0.227D+00 0.764D+00 Coeff: -0.385D-02 0.754D-02 0.532D-02 0.227D+00 0.764D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=2.65D-05 DE=-1.11D-07 OVMax= 5.07D-05 Cycle 6 Pass 1 IDiag 1: E= -259.044837533865 Delta-E= -0.000000011306 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044837533865 IErMin= 6 ErrMin= 2.75D-06 ErrMax= 2.75D-06 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 2.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-02-0.251D-01-0.222D-01 0.102D-02-0.120D+00 0.116D+01 Coeff: 0.281D-02-0.251D-01-0.222D-01 0.102D-02-0.120D+00 0.116D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=1.60D-05 DE=-1.13D-08 OVMax= 4.14D-05 Cycle 7 Pass 1 IDiag 1: E= -259.044837535244 Delta-E= -0.000000001379 Rises=F Damp=F DIIS: error= 7.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044837535244 IErMin= 7 ErrMin= 7.49D-07 ErrMax= 7.49D-07 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.777D-03-0.474D-02-0.464D-02-0.237D-01-0.125D+00 0.221D+00 Coeff-Com: 0.937D+00 Coeff: 0.777D-03-0.474D-02-0.464D-02-0.237D-01-0.125D+00 0.221D+00 Coeff: 0.937D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.06D-07 MaxDP=4.02D-06 DE=-1.38D-09 OVMax= 1.38D-05 Cycle 8 Pass 1 IDiag 1: E= -259.044837535349 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 5.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044837535349 IErMin= 8 ErrMin= 5.94D-07 ErrMax= 5.94D-07 EMaxC= 1.00D-01 BMatC= 4.71D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-03 0.326D-02 0.301D-02-0.673D-02 0.493D-03-0.150D+00 Coeff-Com: 0.408D+00 0.741D+00 Coeff: -0.268D-03 0.326D-02 0.301D-02-0.673D-02 0.493D-03-0.150D+00 Coeff: 0.408D+00 0.741D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=2.48D-06 DE=-1.05D-10 OVMax= 7.84D-06 Cycle 9 Pass 1 IDiag 1: E= -259.044837535377 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 8.54D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044837535377 IErMin= 9 ErrMin= 8.54D-08 ErrMax= 8.54D-08 EMaxC= 1.00D-01 BMatC= 5.67D-13 BMatP= 4.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.835D-04 0.634D-03 0.599D-03 0.878D-03 0.762D-02-0.261D-01 Coeff-Com: -0.529D-01 0.126D-02 0.107D+01 Coeff: -0.835D-04 0.634D-03 0.599D-03 0.878D-03 0.762D-02-0.261D-01 Coeff: -0.529D-01 0.126D-02 0.107D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.95D-08 MaxDP=4.81D-07 DE=-2.79D-11 OVMax= 9.80D-07 Cycle 10 Pass 1 IDiag 1: E= -259.044837535378 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.66D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044837535378 IErMin=10 ErrMin= 1.66D-08 ErrMax= 1.66D-08 EMaxC= 1.00D-01 BMatC= 3.34D-14 BMatP= 5.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-04-0.120D-03-0.139D-03 0.283D-03-0.255D-03 0.593D-02 Coeff-Com: -0.132D-01-0.358D-01-0.287D-01 0.107D+01 Coeff: 0.118D-04-0.120D-03-0.139D-03 0.283D-03-0.255D-03 0.593D-02 Coeff: -0.132D-01-0.358D-01-0.287D-01 0.107D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.65D-09 MaxDP=7.46D-08 DE=-1.14D-12 OVMax= 1.92D-07 SCF Done: E(UB+HF-LYP) = -259.044837535 A.U. after 10 cycles Convg = 0.7654D-08 -V/T = 2.5543 S**2 = 0.7535 KE= 1.666645637847D+02 PE=-7.230104579198D+02 EE= 2.251912313221D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:25 2008, MaxMem= 1468006400 cpu: 5.5 (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= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:26 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 10:21:26 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 10:21:28 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.75867390D-01 2.16624739D-01 1.80150715D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000060457 -0.000137904 0.000175390 2 6 -0.000535022 0.000749146 -0.000217407 3 8 0.000474565 -0.000611242 0.000042017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749146 RMS 0.000414831 Leave Link 716 at Mon Jun 2 10:21:28 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000777078 RMS 0.000471721 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= 1.30D+00 RLast= 1.33D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.03304 R2 0.08459 1.28831 A1 0.00299 0.04703 0.06075 Eigenvalues --- 0.02736 0.05896 1.29578 RFO step: Lambda=-1.68206335D-06. Quartic linear search produced a step of 0.43206. Iteration 1 RMS(Cart)= 0.00435228 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43377 -0.00023 -0.00496 -0.00531 -0.01027 4.42349 R2 2.22412 0.00078 0.00114 0.00009 0.00123 2.22536 A1 2.28444 0.00010 -0.00270 0.00387 0.00118 2.28561 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.004115 0.001800 NO RMS Displacement 0.004352 0.001200 NO Predicted change in Energy=-1.737085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:28 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 -2.272267 1.285454 -1.077278 2 6 0 -1.502203 -0.088330 0.654519 3 8 0 -0.767137 -1.008254 0.641260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.340812 0.000000 3 O 3.237265 1.177608 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 140.5436003 2.7567597 2.7037262 Leave Link 202 at Mon Jun 2 10:21:29 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 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.1876391335 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 10:21:29 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= 1117. 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 10:21:30 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 10:21:30 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. of initial guess= 0.7535 Leave Link 401 at Mon Jun 2 10:21:30 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 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= -259.044835971298 DIIS: error= 1.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044835971298 IErMin= 1 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 5.20D-06 BMatP= 5.20D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.17D-05 MaxDP=7.34D-04 OVMax= 1.49D-03 Cycle 2 Pass 1 IDiag 1: E= -259.044838727862 Delta-E= -0.000002756564 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044838727862 IErMin= 1 ErrMin= 1.22D-04 ErrMax= 1.59D-04 EMaxC= 1.00D-01 BMatC= 3.78D-06 BMatP= 5.20D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: 0.438D+00 0.562D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.437D+00 0.563D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.12D-05 MaxDP=4.42D-04 DE=-2.76D-06 OVMax= 5.65D-04 Cycle 3 Pass 1 IDiag 1: E= -259.044838818172 Delta-E= -0.000000090310 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.044838818172 IErMin= 1 ErrMin= 1.22D-04 ErrMax= 1.71D-04 EMaxC= 1.00D-01 BMatC= 3.75D-06 BMatP= 3.78D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: -0.378D-01 0.510D+00 0.528D+00 Coeff-En: 0.000D+00 0.479D+00 0.521D+00 Coeff: -0.377D-01 0.510D+00 0.528D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=2.86D-04 DE=-9.03D-08 OVMax= 3.48D-04 Cycle 4 Pass 1 IDiag 1: E= -259.044839554537 Delta-E= -0.000000736364 Rises=F Damp=F DIIS: error= 3.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044839554537 IErMin= 4 ErrMin= 3.20D-05 ErrMax= 3.20D-05 EMaxC= 1.00D-01 BMatC= 1.94D-07 BMatP= 3.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-01 0.271D+00 0.322D+00 0.436D+00 Coeff: -0.285D-01 0.271D+00 0.322D+00 0.436D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=9.98D-05 DE=-7.36D-07 OVMax= 2.63D-04 Cycle 5 Pass 1 IDiag 1: E= -259.044839612959 Delta-E= -0.000000058422 Rises=F Damp=F DIIS: error= 5.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044839612959 IErMin= 5 ErrMin= 5.72D-06 ErrMax= 5.72D-06 EMaxC= 1.00D-01 BMatC= 6.47D-09 BMatP= 1.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-02-0.220D-01 0.366D-02 0.125D+00 0.897D+00 Coeff: -0.341D-02-0.220D-01 0.366D-02 0.125D+00 0.897D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=1.91D-05 DE=-5.84D-08 OVMax= 7.20D-05 Cycle 6 Pass 1 IDiag 1: E= -259.044839617516 Delta-E= -0.000000004557 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044839617516 IErMin= 6 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 7.03D-10 BMatP= 6.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-02-0.298D-01-0.408D-01-0.104D-01-0.306D-01 0.111D+01 Coeff: 0.349D-02-0.298D-01-0.408D-01-0.104D-01-0.306D-01 0.111D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=1.77D-05 DE=-4.56D-09 OVMax= 3.78D-05 Cycle 7 Pass 1 IDiag 1: E= -259.044839618224 Delta-E= -0.000000000708 Rises=F Damp=F DIIS: error= 6.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044839618224 IErMin= 7 ErrMin= 6.41D-07 ErrMax= 6.41D-07 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 7.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02-0.522D-02-0.127D-01-0.135D-01-0.141D+00 0.384D+00 Coeff-Com: 0.787D+00 Coeff: 0.131D-02-0.522D-02-0.127D-01-0.135D-01-0.141D+00 0.384D+00 Coeff: 0.787D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.44D-07 MaxDP=2.60D-06 DE=-7.08D-10 OVMax= 9.56D-06 Cycle 8 Pass 1 IDiag 1: E= -259.044839618294 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044839618294 IErMin= 8 ErrMin= 2.77D-07 ErrMax= 2.77D-07 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-03 0.406D-02 0.453D-02-0.252D-02-0.174D-01-0.107D+00 Coeff-Com: 0.260D+00 0.859D+00 Coeff: -0.304D-03 0.406D-02 0.453D-02-0.252D-02-0.174D-01-0.107D+00 Coeff: 0.260D+00 0.859D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.66D-06 DE=-7.00D-11 OVMax= 4.37D-06 Cycle 9 Pass 1 IDiag 1: E= -259.044839618305 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 6.77D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044839618305 IErMin= 9 ErrMin= 6.77D-08 ErrMax= 6.77D-08 EMaxC= 1.00D-01 BMatC= 5.87D-13 BMatP= 1.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.283D-03 0.931D-03 0.543D-03 0.128D-01-0.281D-01 Coeff-Com: -0.696D-01-0.665D-01 0.115D+01 Coeff: -0.101D-03 0.283D-03 0.931D-03 0.543D-03 0.128D-01-0.281D-01 Coeff: -0.696D-01-0.665D-01 0.115D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.62D-08 MaxDP=4.42D-07 DE=-1.10D-11 OVMax= 6.29D-07 Cycle 10 Pass 1 IDiag 1: E= -259.044839618305 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.21D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044839618305 IErMin=10 ErrMin= 3.21D-08 ErrMax= 3.21D-08 EMaxC= 1.00D-01 BMatC= 8.30D-14 BMatP= 5.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D-04-0.319D-03-0.501D-03 0.434D-03-0.123D-02 0.127D-01 Coeff-Com: -0.134D-01-0.548D-01-0.151D+00 0.121D+01 Coeff: 0.366D-04-0.319D-03-0.501D-03 0.434D-03-0.123D-02 0.127D-01 Coeff: -0.134D-01-0.548D-01-0.151D+00 0.121D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=2.05D-07 DE=-6.82D-13 OVMax= 2.28D-07 Cycle 11 Pass 1 IDiag 1: E= -259.044839618305 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.03D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -259.044839618305 IErMin=11 ErrMin= 8.03D-09 ErrMax= 8.03D-09 EMaxC= 1.00D-01 BMatC= 8.29D-15 BMatP= 8.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-05 0.255D-04-0.143D-04-0.238D-03-0.103D-02 0.551D-03 Coeff-Com: 0.139D-01 0.156D-01-0.973D-01-0.275D+00 0.134D+01 Coeff: 0.384D-05 0.255D-04-0.143D-04-0.238D-03-0.103D-02 0.551D-03 Coeff: 0.139D-01 0.156D-01-0.973D-01-0.275D+00 0.134D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.08D-09 MaxDP=7.10D-08 DE= 0.00D+00 OVMax= 9.16D-08 SCF Done: E(UB+HF-LYP) = -259.044839618 A.U. after 11 cycles Convg = 0.4082D-08 -V/T = 2.5543 S**2 = 0.7535 KE= 1.666619880737D+02 PE=-7.231615142026D+02 EE= 2.252670473770D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:32 2008, MaxMem= 1468006400 cpu: 5.4 (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= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:33 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 10:21:33 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 10:21:35 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.78534631D-01 2.20613847D-01 1.52896598D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000016144 -0.000053357 0.000062062 2 6 0.000121456 -0.000103851 -0.000103663 3 8 -0.000137600 0.000157208 0.000041601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157208 RMS 0.000099231 Leave Link 716 at Mon Jun 2 10:21:35 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000205304 RMS 0.000134489 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= 1.20D+00 RLast= 1.04D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.02582 R2 0.08768 1.49412 A1 0.00757 0.03277 0.05528 Eigenvalues --- 0.01969 0.05543 1.50010 RFO step: Lambda=-2.74487643D-07. Quartic linear search produced a step of 0.25039. Iteration 1 RMS(Cart)= 0.00185373 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000117 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 4.42349 -0.00008 -0.00257 -0.00140 -0.00397 4.41952 R2 2.22536 -0.00021 0.00031 -0.00025 0.00006 2.22541 A1 2.28561 0.00007 0.00029 0.00149 0.00179 2.28740 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.002374 0.001800 NO RMS Displacement 0.001854 0.001200 NO Predicted change in Energy=-2.258160D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:36 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 -2.272057 1.284990 -1.076425 2 6 0 -1.502228 -0.088003 0.653263 3 8 0 -0.767322 -1.008117 0.641663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.338711 0.000000 3 O 3.236417 1.177638 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 141.1124513 2.7589951 2.7060864 Leave Link 202 at Mon Jun 2 10:21:36 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 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.2167596765 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 10:21:36 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= 1117. 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 10:21:37 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:21:37 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. of initial guess= 0.7535 Leave Link 401 at Mon Jun 2 10:21:37 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 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= -259.044837992258 DIIS: error= 1.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044837992258 IErMin= 1 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 2.92D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.94D-05 MaxDP=5.54D-04 OVMax= 6.78D-04 Cycle 2 Pass 1 IDiag 1: E= -259.044839807398 Delta-E= -0.000001815140 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044839807398 IErMin= 2 ErrMin= 3.57D-05 ErrMax= 3.57D-05 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 2.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-01 0.962D+00 Coeff: 0.382D-01 0.962D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=1.71D-04 DE=-1.82D-06 OVMax= 2.20D-04 Cycle 3 Pass 1 IDiag 1: E= -259.044839657714 Delta-E= 0.000000149685 Rises=F Damp=F DIIS: error= 9.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.044839807398 IErMin= 2 ErrMin= 3.57D-05 ErrMax= 9.07D-05 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 2.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-01 0.719D+00 0.340D+00 Coeff: -0.588D-01 0.719D+00 0.340D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.98D-06 MaxDP=1.38D-04 DE= 1.50D-07 OVMax= 1.81D-04 Cycle 4 Pass 1 IDiag 1: E= -259.044839883581 Delta-E= -0.000000225867 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044839883581 IErMin= 4 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 2.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-01 0.334D+00 0.201D+00 0.498D+00 Coeff: -0.323D-01 0.334D+00 0.201D+00 0.498D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=4.17D-05 DE=-2.26D-07 OVMax= 1.05D-04 Cycle 5 Pass 1 IDiag 1: E= -259.044839891187 Delta-E= -0.000000007606 Rises=F Damp=F DIIS: error= 4.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044839891187 IErMin= 5 ErrMin= 4.76D-06 ErrMax= 4.76D-06 EMaxC= 1.00D-01 BMatC= 3.58D-09 BMatP= 3.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-02 0.876D-02 0.300D-01 0.274D+00 0.690D+00 Coeff: -0.231D-02 0.876D-02 0.300D-01 0.274D+00 0.690D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=8.99D-06 DE=-7.61D-09 OVMax= 2.85D-05 Cycle 6 Pass 1 IDiag 1: E= -259.044839892565 Delta-E= -0.000000001379 Rises=F Damp=F DIIS: error= 7.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044839892565 IErMin= 6 ErrMin= 7.02D-07 ErrMax= 7.02D-07 EMaxC= 1.00D-01 BMatC= 6.25D-11 BMatP= 3.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-02-0.297D-01-0.190D-01-0.319D-01-0.278D-01 0.111D+01 Coeff: 0.260D-02-0.297D-01-0.190D-01-0.319D-01-0.278D-01 0.111D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.78D-07 MaxDP=5.61D-06 DE=-1.38D-09 OVMax= 1.15D-05 Cycle 7 Pass 1 IDiag 1: E= -259.044839892668 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044839892668 IErMin= 7 ErrMin= 2.20D-07 ErrMax= 2.20D-07 EMaxC= 1.00D-01 BMatC= 6.54D-12 BMatP= 6.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.740D-04 0.241D-02-0.904D-03-0.185D-01-0.741D-01-0.698D-01 Coeff-Com: 0.116D+01 Coeff: -0.740D-04 0.241D-02-0.904D-03-0.185D-01-0.741D-01-0.698D-01 Coeff: 0.116D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=1.77D-06 DE=-1.03D-10 OVMax= 4.10D-06 Cycle 8 Pass 1 IDiag 1: E= -259.044839892679 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 5.71D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044839892679 IErMin= 8 ErrMin= 5.71D-08 ErrMax= 5.71D-08 EMaxC= 1.00D-01 BMatC= 4.38D-13 BMatP= 6.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-03 0.229D-02 0.192D-02 0.732D-02 0.170D-01-0.722D-01 Coeff-Com: -0.271D+00 0.131D+01 Coeff: -0.217D-03 0.229D-02 0.192D-02 0.732D-02 0.170D-01-0.722D-01 Coeff: -0.271D+00 0.131D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.16D-08 MaxDP=4.41D-07 DE=-1.14D-11 OVMax= 7.97D-07 Cycle 9 Pass 1 IDiag 1: E= -259.044839892680 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044839892680 IErMin= 9 ErrMin= 1.88D-08 ErrMax= 1.88D-08 EMaxC= 1.00D-01 BMatC= 5.26D-14 BMatP= 4.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-04-0.126D-04 0.125D-03 0.124D-02 0.526D-02-0.422D-03 Coeff-Com: -0.698D-01 0.116D+00 0.948D+00 Coeff: -0.122D-04-0.126D-04 0.125D-03 0.124D-02 0.526D-02-0.422D-03 Coeff: -0.698D-01 0.116D+00 0.948D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.14D-09 MaxDP=1.32D-07 DE=-5.68D-13 OVMax= 1.96D-07 SCF Done: E(UB+HF-LYP) = -259.044839893 A.U. after 9 cycles Convg = 0.8144D-08 -V/T = 2.5543 S**2 = 0.7535 KE= 1.666616777025D+02 PE=-7.232179658409D+02 EE= 2.252946885692D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:39 2008, MaxMem= 1468006400 cpu: 4.8 (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= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:40 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 =-1.78989777D-01 2.21109655D-01 1.56108315D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000004455 -0.000025530 0.000008497 2 6 0.000136927 -0.000143059 -0.000021703 3 8 -0.000141382 0.000168589 0.000013206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168589 RMS 0.000099451 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 0.000216249 RMS 0.000125729 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 1.22D+00 RLast= 4.35D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.02018 R2 0.04982 1.46805 A1 0.00980 0.07054 0.05505 Eigenvalues --- 0.01690 0.05307 1.47329 RFO step: Lambda=-3.27720397D-08. Quartic linear search produced a step of 0.27938. Iteration 1 RMS(Cart)= 0.00054270 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41952 -0.00002 -0.00111 -0.00002 -0.00113 4.41839 R2 2.22541 -0.00022 0.00002 -0.00015 -0.00013 2.22528 A1 2.28740 0.00001 0.00050 0.00000 0.00050 2.28790 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.000674 0.001800 YES RMS Displacement 0.000543 0.001200 YES Predicted change in Energy=-3.021881D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3387 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1776 -DE/DX = -0.0002 ! ! A1 A(1,2,3) 131.0582 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 1 0.075 Angstoms. Leave Link 103 at Mon Jun 2 10:21:43 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 -2.272057 1.284990 -1.076425 2 6 0 -1.502228 -0.088003 0.653263 3 8 0 -0.767322 -1.008117 0.641663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.338711 0.000000 3 O 3.236417 1.177638 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 141.1124513 2.7589951 2.7060864 Leave Link 202 at Mon Jun 2 10:21:43 2008, MaxMem= 1468006400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25904 -10.34472 -3.62353 -2.26458 -2.26139 Alpha occ. eigenvalues -- -2.26055 -1.17572 -0.57556 -0.48258 -0.47096 Alpha occ. eigenvalues -- -0.43001 -0.35322 -0.35276 -0.34939 -0.34936 Alpha occ. eigenvalues -- -0.33226 -0.18126 Alpha virt. eigenvalues -- -0.07434 -0.07432 -0.01787 -0.00585 0.02259 Alpha virt. eigenvalues -- 0.08828 0.09171 0.11982 0.16245 0.26862 Alpha virt. eigenvalues -- 0.31016 0.48529 0.55224 0.55226 0.57119 Alpha virt. eigenvalues -- 0.59152 0.61647 0.67399 0.70238 0.72475 Alpha virt. eigenvalues -- 0.77526 1.33582 1.68407 Beta occ. eigenvalues -- -19.25653 -10.34175 -3.62228 -2.26407 -2.26051 Beta occ. eigenvalues -- -2.25976 -1.17075 -0.56938 -0.47015 -0.46833 Beta occ. eigenvalues -- -0.41890 -0.34927 -0.34852 -0.34547 -0.34540 Beta occ. eigenvalues -- -0.32532 Beta virt. eigenvalues -- -0.11745 -0.06859 -0.05188 -0.00679 0.00276 Beta virt. eigenvalues -- 0.02641 0.09710 0.10234 0.13123 0.16842 Beta virt. eigenvalues -- 0.27625 0.31213 0.49388 0.56548 0.56551 Beta virt. eigenvalues -- 0.57847 0.60236 0.62167 0.68111 0.70955 Beta virt. eigenvalues -- 0.72779 0.78572 1.34155 1.68710 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.25904 -10.34472 -3.62353 -2.26458 -2.26139 1 1 Ag 1S 0.00012 0.00063 0.99549 -0.00083 0.00000 2 2S 0.00012 0.00112 -0.00882 -0.00015 0.00000 3 3S -0.00009 0.00072 0.00367 0.00020 0.00000 4 4PX 0.00000 0.00004 -0.00059 -0.46009 0.77282 5 4PY 0.00000 -0.00007 0.00082 0.70475 0.61571 6 4PZ 0.00001 0.00008 -0.00030 -0.53762 0.14574 7 5PX -0.00008 0.00072 -0.00188 -0.00298 0.00529 8 5PY 0.00007 -0.00123 0.00333 0.00456 0.00421 9 5PZ 0.00014 0.00138 -0.00415 -0.00346 0.00100 10 6PX -0.00009 -0.00005 0.00053 0.00068 -0.00115 11 6PY 0.00012 0.00010 -0.00097 -0.00103 -0.00092 12 6PZ -0.00005 -0.00014 0.00128 0.00071 -0.00022 13 7D 0 -0.00002 -0.00003 -0.00003 -0.00027 -0.00001 14 7D+1 0.00002 -0.00002 0.00068 0.00001 -0.00008 15 7D-1 -0.00002 0.00005 -0.00099 0.00004 0.00004 16 7D+2 -0.00001 0.00001 -0.00031 -0.00005 -0.00051 17 7D-2 -0.00001 0.00002 -0.00055 -0.00025 0.00012 18 8D 0 0.00010 0.00025 -0.00067 0.00018 0.00003 19 8D+1 -0.00009 0.00033 -0.00107 -0.00003 0.00011 20 8D-1 0.00010 -0.00058 0.00185 -0.00002 0.00005 21 8D+2 0.00004 -0.00016 0.00051 0.00002 0.00016 22 8D-2 0.00010 -0.00027 0.00083 0.00009 -0.00006 23 2 C 1S 0.00009 0.99771 -0.00025 0.00094 0.00000 24 2S -0.00011 0.01394 -0.00158 -0.00175 0.00000 25 3S 0.00241 -0.00507 0.00684 -0.00127 0.00000 26 4PX -0.00006 0.00236 -0.00002 0.00079 0.00033 27 4PY 0.00008 -0.00291 0.00016 -0.00165 0.00027 28 4PZ -0.00001 -0.00025 -0.00058 0.00279 0.00006 29 5PX 0.00091 0.00003 -0.00156 -0.00046 0.00001 30 5PY -0.00113 -0.00041 0.00313 0.00050 0.00001 31 5PZ -0.00005 0.00160 -0.00497 0.00032 0.00000 32 3 O 1S 0.99881 -0.00022 0.00000 0.00000 0.00000 33 2S 0.00672 0.00038 0.00018 -0.00052 0.00000 34 3S -0.00485 -0.00229 -0.00053 0.00129 0.00000 35 4PX -0.00112 0.00028 0.00001 0.00004 -0.00002 36 4PY 0.00140 -0.00036 0.00004 -0.00002 -0.00001 37 4PZ 0.00003 0.00007 -0.00021 -0.00014 0.00000 38 5PX 0.00103 0.00135 0.00026 -0.00014 -0.00014 39 5PY -0.00129 -0.00158 -0.00077 0.00035 -0.00011 40 5PZ -0.00004 -0.00051 0.00189 -0.00071 -0.00003 6 7 8 9 10 O O O O O EIGENVALUES -- -2.26055 -1.17572 -0.57556 -0.48258 -0.47096 1 1 Ag 1S -0.00027 -0.00690 0.00826 0.00737 0.00000 2 2S 0.00011 -0.00142 -0.04001 -0.05476 0.00000 3 3S -0.00010 -0.00922 0.02983 0.00096 0.00000 4 4PX -0.43431 -0.00242 0.00901 0.01244 -0.00527 5 4PY 0.34890 0.00394 -0.01585 -0.01966 -0.00420 6 4PZ 0.82900 -0.00384 0.01933 0.01723 -0.00099 7 5PX -0.00297 0.00122 -0.00858 -0.01046 0.00443 8 5PY 0.00239 0.00008 0.00987 0.01427 0.00353 9 5PZ 0.00563 -0.00686 0.00385 -0.00480 0.00083 10 6PX 0.00066 0.00060 0.00951 -0.00041 0.00470 11 6PY -0.00054 -0.00002 -0.01416 0.00000 0.00375 12 6PZ -0.00122 -0.00311 0.00942 0.00219 0.00088 13 7D 0 -0.00019 -0.00070 -0.01977 -0.00743 0.01114 14 7D+1 -0.00023 0.00083 -0.02871 -0.06215 0.03773 15 7D-1 0.00030 -0.00102 0.05042 0.09890 0.02167 16 7D+2 -0.00001 -0.00044 0.01391 0.03312 0.04220 17 7D-2 -0.00031 -0.00105 0.02310 0.06833 -0.01629 18 8D 0 0.00000 0.00061 -0.00005 0.00621 0.00279 19 8D+1 -0.00001 0.00282 -0.00971 -0.01234 0.00971 20 8D-1 0.00004 -0.00467 0.01459 0.01770 0.00508 21 8D+2 0.00003 -0.00159 0.00471 0.00754 0.01346 22 8D-2 0.00009 -0.00341 0.00911 0.01875 -0.00474 23 2 C 1S -0.00023 -0.11637 0.15299 0.01120 0.00000 24 2S 0.00049 0.24111 -0.37584 -0.01018 0.00000 25 3S -0.00037 0.08665 -0.25483 -0.06502 0.00000 26 4PX -0.00053 0.14838 -0.05189 0.01283 0.30532 27 4PY 0.00078 -0.18553 0.05971 -0.10746 0.24314 28 4PZ -0.00050 -0.00336 0.02320 0.38889 0.05711 29 5PX -0.00001 -0.02637 0.04243 -0.00663 0.05176 30 5PY 0.00000 0.03418 -0.05607 -0.00745 0.04122 31 5PZ 0.00007 -0.00454 0.01189 0.06714 0.00968 32 3 O 1S 0.00000 -0.21154 -0.12951 0.00767 0.00000 33 2S -0.00005 0.46963 0.29047 -0.01404 0.00000 34 3S 0.00048 0.30271 0.40174 -0.03162 0.00000 35 4PX -0.00006 -0.14247 0.29115 -0.12534 0.48612 36 4PY 0.00008 0.17852 -0.36794 0.01775 0.38712 37 4PZ 0.00001 0.00165 0.00995 0.59451 0.09093 38 5PX -0.00009 0.01358 0.07310 -0.03970 0.19062 39 5PY 0.00010 -0.01724 -0.09161 -0.00236 0.15180 40 5PZ 0.00003 0.00079 -0.00078 0.22231 0.03566 11 12 13 14 15 O O O O O EIGENVALUES -- -0.43001 -0.35322 -0.35276 -0.34939 -0.34936 1 1 Ag 1S 0.00260 -0.00001 -0.00246 -0.00001 0.00011 2 2S 0.11463 0.00000 -0.00242 -0.00013 0.00189 3 3S 0.02968 0.00000 0.00079 -0.00001 0.00000 4 4PX -0.01035 -0.00045 -0.00022 0.00023 -0.00022 5 4PY 0.02093 -0.00036 0.00030 0.00015 0.00037 6 4PZ -0.03380 -0.00008 -0.00012 0.00006 -0.00025 7 5PX 0.01396 0.00101 -0.00065 0.00126 -0.00082 8 5PY -0.03129 0.00081 0.00279 0.00095 0.00049 9 5PZ 0.05861 0.00017 -0.00842 0.00004 0.00299 10 6PX 0.00228 -0.00503 0.00427 0.00095 -0.00071 11 6PY -0.00362 -0.00403 -0.00511 0.00067 0.00088 12 6PZ 0.00321 -0.00095 -0.00094 0.00013 0.00054 13 7D 0 0.16656 0.12653 0.57213 -0.14524 -0.47212 14 7D+1 0.12221 0.44112 -0.11797 -0.50576 0.41307 15 7D-1 -0.24127 0.22257 0.05878 -0.46105 -0.26657 16 7D+2 -0.05506 0.65565 0.15643 0.51242 0.08474 17 7D-2 -0.06662 -0.22299 0.60984 -0.04887 0.53153 18 8D 0 0.05383 0.03650 0.16178 -0.04153 -0.13400 19 8D+1 0.03974 0.12728 -0.03514 -0.14439 0.11818 20 8D-1 -0.07797 0.06424 0.01968 -0.13171 -0.07655 21 8D+2 -0.01752 0.18913 0.04550 0.14699 0.02435 22 8D-2 -0.02025 -0.06433 0.17572 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-0.00081 -0.00068 0.99892 6 4PZ 0.00124 0.00681 0.00642 0.00091 -0.00185 7 5PX -0.00284 -0.00743 -0.00553 0.00623 0.00114 8 5PY 0.00570 0.02291 0.01505 0.00097 0.00467 9 5PZ -0.00906 -0.05784 -0.03450 -0.00113 0.00294 10 6PX 0.00013 -0.00590 -0.00291 -0.00151 0.00005 11 6PY -0.00019 0.01128 0.00571 -0.00003 -0.00164 12 6PZ 0.00010 -0.01648 -0.00877 0.00001 0.00020 13 7D 0 0.00036 0.00363 -0.00056 0.00113 -0.00282 14 7D+1 0.00023 -0.01542 -0.01476 -0.00033 -0.00112 15 7D-1 -0.00063 0.02169 0.02225 -0.00106 0.00172 16 7D+2 -0.00026 0.00738 0.00704 -0.00086 -0.00038 17 7D-2 -0.00073 0.01473 0.01328 0.00052 0.00009 18 8D 0 -0.00080 -0.00370 -0.00249 0.00028 -0.00062 19 8D+1 -0.00118 -0.00411 -0.00417 -0.00001 -0.00019 20 8D-1 0.00204 0.00780 0.00732 -0.00024 0.00042 21 8D+2 0.00054 0.00226 0.00216 -0.00004 0.00008 22 8D-2 0.00081 0.00418 0.00396 -0.00004 0.00008 23 2 C 1S 0.00430 0.00422 0.01563 0.00308 -0.00605 24 2S -0.01081 -0.01434 -0.03783 -0.00677 0.01330 25 3S -0.00573 -0.06459 -0.06510 -0.00797 0.01691 26 4PX 0.00216 0.01322 0.01461 0.00194 -0.00840 27 4PY -0.00098 0.01791 -0.00170 -0.00591 0.00899 28 4PZ -0.00736 -0.14694 -0.07089 0.00271 -0.00300 29 5PX -0.00027 0.00796 0.00673 0.00041 -0.00150 30 5PY 0.00308 0.01335 0.00417 -0.00115 0.00128 31 5PZ -0.01168 -0.09939 -0.05372 0.00026 0.00065 32 3 O 1S 0.00029 0.00115 -0.00389 -0.00051 0.00099 33 2S -0.00010 -0.00399 0.00823 0.00164 -0.00309 34 3S 0.00231 0.01470 0.02324 0.00110 -0.00251 35 4PX 0.00029 -0.00870 -0.00011 -0.00403 0.00151 36 4PY -0.00398 -0.01755 -0.01893 -0.00166 -0.00344 37 4PZ 0.01538 0.12124 0.08116 0.00596 -0.01149 38 5PX -0.00098 -0.01466 -0.00737 -0.00152 0.00022 39 5PY -0.00142 -0.00366 -0.00413 -0.00097 -0.00088 40 5PZ 0.01129 0.09395 0.05697 0.00246 -0.00521 6 7 8 9 10 6 4PZ 1.00065 7 5PX -0.00186 0.00114 8 5PY 0.00385 -0.00229 0.00530 9 5PZ 0.00033 0.00411 -0.00997 0.02056 10 6PX -0.00032 0.00027 -0.00073 0.00173 0.00032 11 6PY 0.00061 -0.00050 0.00140 -0.00322 -0.00041 12 6PZ -0.00240 0.00076 -0.00200 0.00447 0.00050 13 7D 0 0.00455 -0.00462 0.01079 -0.02159 -0.00044 14 7D+1 0.00152 -0.00275 0.00495 -0.00609 -0.00504 15 7D-1 -0.00421 0.00521 -0.01103 0.01681 0.00245 16 7D+2 -0.00096 0.00239 -0.00060 0.00292 -0.00121 17 7D-2 -0.00069 -0.00024 -0.00044 0.00032 0.00419 18 8D 0 0.00099 -0.00117 0.00255 -0.00471 0.00003 19 8D+1 0.00037 -0.00073 0.00126 -0.00140 -0.00145 20 8D-1 -0.00092 0.00134 -0.00272 0.00373 0.00063 21 8D+2 -0.00015 0.00066 -0.00008 0.00065 -0.00035 22 8D-2 -0.00005 -0.00012 -0.00004 -0.00001 0.00122 23 2 C 1S 0.00925 -0.00430 0.00828 -0.01226 0.00020 24 2S -0.02044 0.01116 -0.02106 0.02998 -0.00085 25 3S -0.02940 0.01634 -0.03442 0.05920 0.00233 26 4PX 0.01330 -0.00646 0.01965 -0.03704 -0.00153 27 4PY -0.01629 0.01044 -0.02014 0.03959 0.00414 28 4PZ -0.00398 0.00221 -0.00969 0.03172 0.00320 29 5PX 0.00176 -0.00062 0.00177 -0.00210 0.00020 30 5PY -0.00123 0.00048 0.00041 -0.00259 -0.00045 31 5PZ -0.00459 0.00340 -0.00950 0.02268 0.00218 32 3 O 1S -0.00150 0.00078 -0.00133 0.00148 -0.00137 33 2S 0.00439 -0.00232 0.00395 -0.00440 0.00277 34 3S 0.00481 -0.00287 0.00409 -0.00205 0.00372 35 4PX -0.00754 0.00649 -0.01028 0.02781 0.00710 36 4PY 0.00547 -0.00149 0.01202 -0.02832 -0.00270 37 4PZ 0.01281 -0.00961 0.01867 -0.02460 -0.00276 38 5PX -0.00257 0.00239 -0.00334 0.00875 0.00247 39 5PY 0.00111 -0.00005 0.00288 -0.00620 -0.00032 40 5PZ 0.00718 -0.00527 0.01140 -0.01901 -0.00202 11 12 13 14 15 11 6PY 0.00081 12 6PZ -0.00089 0.00119 13 7D 0 0.00060 -0.00681 0.75438 14 7D+1 0.00207 -0.00401 -0.00059 0.74605 15 7D-1 -0.00787 0.00748 -0.00191 0.00414 0.74369 16 7D+2 -0.00427 0.00117 -0.00186 -0.00217 -0.00604 17 7D-2 -0.00356 0.00204 -0.00085 0.00668 -0.00596 18 8D 0 -0.00012 -0.00158 0.21395 0.00006 0.00006 19 8D+1 0.00058 -0.00112 -0.00057 0.21380 0.00121 20 8D-1 -0.00214 0.00195 0.00096 0.00115 0.21262 21 8D+2 -0.00122 0.00031 -0.00009 -0.00010 -0.00153 22 8D-2 -0.00104 0.00060 0.00008 0.00174 -0.00165 23 2 C 1S -0.00003 -0.00090 0.00482 0.00209 -0.00481 24 2S 0.00069 0.00161 -0.01002 -0.00741 0.01456 25 3S -0.00491 0.00845 -0.04174 -0.01192 0.03316 26 4PX 0.00639 -0.00635 0.01049 0.02045 -0.00135 27 4PY -0.00436 0.00647 0.00007 0.01155 0.00848 28 4PZ -0.00552 0.00876 -0.01660 -0.02732 0.05295 29 5PX 0.00009 -0.00014 -0.00681 0.01970 0.00177 30 5PY 0.00107 -0.00110 0.01725 0.00443 0.01064 31 5PZ -0.00402 0.00569 -0.00182 -0.00824 0.01785 32 3 O 1S 0.00180 -0.00035 -0.00346 -0.00050 0.00186 33 2S -0.00360 0.00050 0.00761 0.00248 -0.00593 34 3S -0.00503 0.00153 0.02894 0.00022 -0.01082 35 4PX -0.00504 0.00723 -0.01612 -0.02161 -0.00375 36 4PY 0.00938 -0.00660 0.00886 -0.01833 -0.00866 37 4PZ 0.00593 -0.00608 -0.00222 0.02283 -0.04282 38 5PX -0.00134 0.00233 -0.00918 -0.01602 -0.00431 39 5PY 0.00255 -0.00135 0.00204 -0.01308 -0.00647 40 5PZ 0.00411 -0.00487 0.00196 0.01441 -0.02817 16 17 18 19 20 16 7D+2 0.74903 17 7D-2 -0.00072 0.74850 18 8D 0 -0.00025 -0.00033 0.06089 19 8D+1 0.00004 0.00106 -0.00002 0.06134 20 8D-1 -0.00108 -0.00075 0.00026 0.00021 0.06104 21 8D+2 0.21568 -0.00016 0.00002 0.00014 -0.00020 22 8D-2 -0.00038 0.21533 -0.00001 0.00023 -0.00016 23 2 C 1S -0.00089 -0.00057 0.00134 -0.00011 -0.00031 24 2S 0.00330 0.00390 -0.00235 0.00018 0.00053 25 3S 0.00555 0.00234 -0.00924 -0.00119 0.00519 26 4PX 0.01022 -0.00836 -0.00010 0.00448 0.00180 27 4PY 0.00977 -0.00637 0.00230 0.00376 0.00033 28 4PZ 0.01656 0.02231 0.00104 -0.00536 0.00936 29 5PX 0.00745 -0.01437 -0.00194 0.00543 0.00070 30 5PY 0.01218 0.00643 0.00436 0.00131 0.00309 31 5PZ 0.00657 0.00603 0.00174 -0.00182 0.00343 32 3 O 1S 0.00007 -0.00087 -0.00172 -0.00059 0.00152 33 2S -0.00056 0.00162 0.00397 0.00144 -0.00355 34 3S 0.00016 0.00630 0.01055 0.00036 -0.00441 35 4PX -0.01940 0.00774 -0.00234 -0.00715 -0.00199 36 4PY -0.01418 0.01413 -0.00172 -0.00621 -0.00088 37 4PZ -0.01823 -0.02963 0.00341 0.01043 -0.01932 38 5PX -0.01159 0.00620 -0.00200 -0.00487 -0.00169 39 5PY -0.00912 0.00684 -0.00059 -0.00424 -0.00121 40 5PZ -0.01048 -0.01394 0.00140 0.00559 -0.01044 21 22 23 24 25 21 8D+2 0.06212 22 8D-2 -0.00008 0.06197 23 2 C 1S 0.00008 0.00045 1.04905 24 2S -0.00016 -0.00089 -0.10681 0.27422 25 3S 0.00055 -0.00074 -0.11504 0.24578 0.30103 26 4PX 0.00370 -0.00260 0.01980 -0.03406 -0.12726 27 4PY 0.00293 -0.00152 -0.02195 0.03511 0.14667 28 4PZ 0.00381 0.00596 -0.01241 0.03261 0.05595 29 5PX 0.00232 -0.00394 0.01121 -0.02619 -0.01955 30 5PY 0.00352 0.00163 -0.01224 0.02759 0.01334 31 5PZ 0.00163 0.00162 -0.00783 0.02256 0.04772 32 3 O 1S 0.00028 0.00020 0.00519 -0.00319 0.01575 33 2S -0.00061 -0.00026 -0.00900 0.00167 -0.03728 34 3S -0.00013 0.00184 0.01937 -0.07002 -0.06366 35 4PX -0.00477 0.00318 0.03016 -0.07999 0.02819 36 4PY -0.00356 0.00298 -0.03967 0.10382 -0.02173 37 4PZ -0.00645 -0.00914 0.00767 -0.01438 -0.05818 38 5PX -0.00311 0.00188 0.00276 -0.00715 0.01437 39 5PY -0.00233 0.00189 -0.00476 0.01208 -0.00863 40 5PZ -0.00343 -0.00423 0.00550 -0.01319 -0.04009 26 27 28 29 30 26 4PX 0.22972 27 4PY -0.08654 0.25940 28 4PZ -0.02761 0.02091 0.21423 29 5PX 0.01332 0.01728 -0.00308 0.00642 30 5PY 0.02271 -0.00059 -0.00607 -0.00103 0.00723 31 5PZ -0.02619 0.02295 0.06885 -0.00271 -0.00362 32 3 O 1S -0.02280 0.02826 0.00156 0.00081 -0.00118 33 2S 0.05541 -0.06867 -0.00388 0.00048 -0.00008 34 3S 0.00912 -0.00935 -0.00893 0.00958 -0.01125 35 4PX 0.03175 0.26628 0.01883 0.03833 -0.00283 36 4PY 0.26583 -0.08411 -0.01014 -0.00008 0.04341 37 4PZ 0.02073 -0.01252 0.18981 0.00755 -0.00078 38 5PX 0.03614 0.07408 0.00944 0.01113 0.00326 39 5PY 0.07253 0.00615 -0.00136 0.00408 0.01083 40 5PZ 0.01607 -0.00968 0.05220 0.00436 0.00116 31 32 33 34 35 31 5PZ 0.03502 32 3 O 1S 0.00067 1.05944 33 2S -0.00225 -0.13083 0.30627 34 3S -0.00333 -0.12247 0.26147 0.26196 35 4PX 0.01925 -0.01101 0.01885 0.08841 0.41778 36 4PY -0.01547 0.01406 -0.02440 -0.11273 -0.01483 37 4PZ 0.00264 -0.00100 0.00309 0.00726 -0.01422 38 5PX 0.00788 -0.01172 0.02757 0.03596 0.13355 39 5PY -0.00327 0.01484 -0.03498 -0.04629 0.03501 40 5PZ -0.01303 -0.00053 0.00154 0.00481 -0.01040 36 37 38 39 40 36 4PY 0.42112 37 4PZ 0.00347 0.46457 38 5PX 0.03455 -0.00844 0.04888 39 5PY 0.11507 0.00191 0.01949 0.03844 40 5PZ 0.00438 0.19646 -0.00602 0.00152 0.08895 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 0.99131 2 2S -0.00938 0.03055 3 3S 0.00403 0.00932 0.00551 4 4PX 0.00015 -0.00315 -0.00058 0.99848 5 4PY -0.00028 0.00591 0.00128 -0.00073 0.99946 6 4PZ 0.00038 -0.00834 -0.00230 0.00102 -0.00194 7 5PX -0.00201 0.00446 0.00115 0.00493 0.00101 8 5PY 0.00346 -0.00903 -0.00273 0.00099 0.00353 9 5PZ -0.00400 0.01456 0.00549 -0.00136 0.00279 10 6PX 0.00059 0.00062 0.00071 -0.00111 0.00003 11 6PY -0.00107 -0.00114 -0.00118 0.00002 -0.00115 12 6PZ 0.00140 0.00156 0.00125 -0.00001 0.00001 13 7D 0 -0.00283 -0.03196 -0.01787 0.00114 -0.00263 14 7D+1 0.00040 -0.01689 -0.01544 -0.00088 -0.00170 15 7D-1 0.00026 0.03671 0.02950 -0.00157 0.00157 16 7D+2 -0.00039 0.00767 0.00717 -0.00105 -0.00034 17 7D-2 -0.00167 0.00773 0.00984 0.00045 0.00069 18 8D 0 -0.00151 -0.00786 -0.00426 0.00023 -0.00050 19 8D+1 -0.00113 -0.00394 -0.00400 -0.00006 -0.00027 20 8D-1 0.00220 0.00876 0.00753 -0.00030 0.00040 21 8D+2 0.00048 0.00184 0.00189 -0.00007 0.00010 22 8D-2 0.00051 0.00191 0.00273 -0.00007 0.00021 23 2 C 1S 0.00266 -0.02373 -0.00052 0.00319 -0.00599 24 2S -0.00671 0.05265 0.00090 -0.00690 0.01292 25 3S 0.00347 0.07765 0.01543 -0.00843 0.01633 26 4PX -0.00160 -0.04558 -0.01915 0.00215 -0.00805 27 4PY 0.00118 0.06056 0.02307 -0.00629 0.00933 28 4PZ 0.00352 -0.01414 0.00418 0.00359 -0.00603 29 5PX -0.00097 -0.00209 0.00101 0.00050 -0.00136 30 5PY 0.00217 0.00249 -0.00177 -0.00118 0.00153 31 5PZ -0.00407 0.00056 0.00216 0.00047 -0.00074 32 3 O 1S 0.00052 0.00478 -0.00188 -0.00051 0.00098 33 2S -0.00067 -0.01306 0.00315 0.00165 -0.00307 34 3S 0.00063 -0.00952 0.00990 0.00113 -0.00238 35 4PX 0.00267 0.02817 0.02113 -0.00407 0.00138 36 4PY -0.00471 -0.03266 -0.02766 -0.00132 -0.00372 37 4PZ 0.00575 -0.01157 0.00480 0.00544 -0.00900 38 5PX 0.00049 0.00655 0.00469 -0.00158 0.00008 39 5PY -0.00158 -0.00741 -0.00628 -0.00081 -0.00110 40 5PZ 0.00410 -0.00348 0.00168 0.00214 -0.00352 6 7 8 9 10 6 4PZ 1.00088 7 5PX -0.00147 0.00074 8 5PY 0.00292 -0.00129 0.00273 9 5PZ 0.00089 0.00200 -0.00435 0.00789 10 6PX -0.00007 0.00005 -0.00019 0.00050 0.00021 11 6PY 0.00009 -0.00012 0.00034 -0.00086 -0.00019 12 6PZ -0.00112 0.00017 -0.00045 0.00101 0.00018 13 7D 0 0.00211 -0.00337 0.00825 -0.00991 0.00006 14 7D+1 0.00213 0.00074 0.00651 -0.00800 -0.00562 15 7D-1 -0.00442 0.00602 -0.00786 0.01630 0.00214 16 7D+2 -0.00129 0.00292 -0.00022 0.00398 -0.00125 17 7D-2 -0.00164 -0.00032 -0.00251 0.00382 0.00438 18 8D 0 0.00056 -0.00085 0.00199 -0.00195 0.00008 19 8D+1 0.00043 0.00029 0.00158 -0.00174 -0.00155 20 8D-1 -0.00090 0.00151 -0.00176 0.00356 0.00055 21 8D+2 -0.00021 0.00078 0.00003 0.00093 -0.00035 22 8D-2 -0.00027 -0.00013 -0.00063 0.00098 0.00122 23 2 C 1S 0.00844 -0.00333 0.00609 -0.00810 0.00067 24 2S -0.01809 0.00866 -0.01537 0.01915 -0.00200 25 3S -0.02449 0.01173 -0.02304 0.03535 -0.00016 26 4PX 0.01108 -0.00465 0.01497 -0.02725 -0.00039 27 4PY -0.01544 0.00938 -0.01771 0.03450 0.00344 28 4PZ 0.00431 -0.00344 0.00460 0.00098 0.00044 29 5PX 0.00126 -0.00011 0.00081 -0.00015 0.00040 30 5PY -0.00173 0.00082 -0.00047 -0.00019 -0.00026 31 5PZ 0.00028 -0.00020 -0.00013 0.00211 0.00027 32 3 O 1S -0.00143 0.00065 -0.00107 0.00106 -0.00145 33 2S 0.00423 -0.00200 0.00333 -0.00348 0.00297 34 3S 0.00410 -0.00199 0.00203 0.00202 0.00416 35 4PX -0.00604 0.00508 -0.00765 0.02112 0.00654 36 4PY 0.00543 -0.00183 0.01168 -0.02747 -0.00232 37 4PZ 0.00510 -0.00368 0.00367 0.00698 -0.00019 38 5PX -0.00166 0.00150 -0.00160 0.00454 0.00216 39 5PY 0.00124 -0.00024 0.00283 -0.00620 -0.00023 40 5PZ 0.00173 -0.00127 0.00109 0.00323 -0.00017 11 12 13 14 15 11 6PY 0.00039 12 6PZ -0.00028 0.00032 13 7D 0 -0.00035 -0.00654 0.76052 14 7D+1 0.00197 -0.00406 -0.00063 0.75635 15 7D-1 -0.00808 0.00733 -0.00081 0.00238 0.75509 16 7D+2 -0.00439 0.00120 -0.00190 -0.00278 -0.00509 17 7D-2 -0.00366 0.00229 -0.00163 0.00546 -0.00394 18 8D 0 -0.00022 -0.00165 0.20739 -0.00017 0.00060 19 8D+1 0.00052 -0.00108 -0.00059 0.20783 0.00109 20 8D-1 -0.00216 0.00190 0.00114 0.00111 0.20656 21 8D+2 -0.00121 0.00032 -0.00012 -0.00014 -0.00152 22 8D-2 -0.00103 0.00064 -0.00010 0.00166 -0.00135 23 2 C 1S -0.00095 0.00047 0.00234 0.00247 -0.00448 24 2S 0.00293 -0.00177 -0.00398 -0.00780 0.01296 25 3S -0.00014 0.00144 -0.02956 -0.01236 0.02946 26 4PX 0.00432 -0.00333 0.00472 0.02071 0.00084 27 4PY -0.00291 0.00434 0.00407 0.01024 0.00941 28 4PZ -0.00040 0.00179 -0.00216 -0.02116 0.03855 29 5PX -0.00030 0.00043 -0.00821 0.01986 0.00301 30 5PY 0.00071 -0.00061 0.01701 0.00473 0.01106 31 5PZ -0.00041 0.00056 0.00788 -0.00649 0.01188 32 3 O 1S 0.00195 -0.00054 -0.00322 -0.00057 0.00189 33 2S -0.00396 0.00097 0.00698 0.00277 -0.00614 34 3S -0.00585 0.00268 0.02770 0.00017 -0.01032 35 4PX -0.00360 0.00528 -0.01259 -0.02167 -0.00516 36 4PY 0.00898 -0.00599 0.00760 -0.01755 -0.00959 37 4PZ 0.00089 0.00191 -0.01601 0.01904 -0.03215 38 5PX -0.00056 0.00124 -0.00715 -0.01612 -0.00558 39 5PY 0.00253 -0.00125 0.00164 -0.01311 -0.00686 40 5PZ 0.00052 0.00065 -0.00803 0.01236 -0.02161 16 17 18 19 20 16 7D+2 0.75812 17 7D-2 -0.00015 0.75824 18 8D 0 -0.00014 -0.00018 0.05673 19 8D+1 0.00002 0.00104 -0.00006 0.05719 20 8D-1 -0.00112 -0.00068 0.00034 0.00028 0.05678 21 8D+2 0.20996 -0.00011 0.00004 0.00015 -0.00029 22 8D-2 -0.00031 0.20970 0.00003 0.00030 -0.00022 23 2 C 1S -0.00110 -0.00148 0.00046 -0.00016 0.00003 24 2S 0.00354 0.00562 -0.00042 0.00038 -0.00035 25 3S 0.00593 0.00571 -0.00587 -0.00077 0.00353 26 4PX 0.01030 -0.00985 -0.00171 0.00417 0.00268 27 4PY 0.01068 -0.00407 0.00382 0.00363 -0.00002 28 4PZ 0.01375 0.01980 0.00307 -0.00356 0.00601 29 5PX 0.00791 -0.01462 -0.00216 0.00524 0.00102 30 5PY 0.01247 0.00629 0.00433 0.00139 0.00295 31 5PZ 0.00590 0.00657 0.00303 -0.00127 0.00222 32 3 O 1S 0.00011 -0.00073 -0.00157 -0.00056 0.00143 33 2S -0.00070 0.00123 0.00354 0.00135 -0.00329 34 3S 0.00014 0.00596 0.00993 0.00027 -0.00410 35 4PX -0.01922 0.00856 -0.00135 -0.00668 -0.00236 36 4PY -0.01452 0.01294 -0.00243 -0.00592 -0.00056 37 4PZ -0.01647 -0.02909 0.00194 0.00936 -0.01713 38 5PX -0.01178 0.00667 -0.00156 -0.00467 -0.00186 39 5PY -0.00936 0.00651 -0.00081 -0.00412 -0.00111 40 5PZ -0.00962 -0.01429 0.00033 0.00508 -0.00931 21 22 23 24 25 21 8D+2 0.05816 22 8D-2 -0.00009 0.05801 23 2 C 1S 0.00004 0.00010 1.04634 24 2S -0.00012 -0.00019 -0.09946 0.25432 25 3S 0.00058 0.00041 -0.10287 0.21432 0.24399 26 4PX 0.00365 -0.00300 0.01318 -0.01715 -0.09919 27 4PY 0.00300 -0.00076 -0.01811 0.02459 0.12984 28 4PZ 0.00305 0.00514 0.00666 -0.01301 -0.02252 29 5PX 0.00236 -0.00387 0.01023 -0.02383 -0.01470 30 5PY 0.00345 0.00153 -0.01325 0.02999 0.01780 31 5PZ 0.00146 0.00176 0.00169 -0.00024 0.00278 32 3 O 1S 0.00028 0.00025 0.00552 -0.00417 0.01397 33 2S -0.00060 -0.00040 -0.00968 0.00380 -0.03322 34 3S -0.00014 0.00159 0.01728 -0.06438 -0.05404 35 4PX -0.00451 0.00324 0.03382 -0.08869 0.01152 36 4PY -0.00339 0.00255 -0.04076 0.10695 -0.01730 37 4PZ -0.00594 -0.00873 -0.00726 0.01879 0.01207 38 5PX -0.00300 0.00193 0.00494 -0.01237 0.00481 39 5PY -0.00227 0.00173 -0.00489 0.01265 -0.00836 40 5PZ -0.00323 -0.00425 -0.00560 0.01228 0.00990 26 27 28 29 30 26 4PX 0.21231 27 4PY -0.07798 0.25341 28 4PZ 0.01014 -0.01441 0.15925 29 5PX 0.01058 0.01926 0.00154 0.00620 30 5PY 0.02102 0.00044 -0.00268 -0.00144 0.00710 31 5PZ -0.00597 0.00674 0.02942 0.00038 -0.00071 32 3 O 1S -0.02215 0.02805 -0.00100 0.00077 -0.00087 33 2S 0.05365 -0.06792 0.00235 0.00052 -0.00076 34 3S 0.00588 -0.00822 0.00355 0.00927 -0.01243 35 4PX 0.03870 0.25929 -0.00177 0.04034 -0.00238 36 4PY 0.26084 -0.08341 0.00301 -0.00135 0.04353 37 4PZ -0.00839 0.01133 0.24146 0.00201 -0.00381 38 5PX 0.04022 0.07123 -0.00088 0.01215 0.00369 39 5PY 0.07225 0.00566 0.00168 0.00382 0.01096 40 5PZ -0.00522 0.00713 0.09432 0.00056 -0.00125 31 32 33 34 35 31 5PZ 0.00613 32 3 O 1S -0.00040 1.05926 33 2S 0.00046 -0.13012 0.30368 34 3S 0.00339 -0.12202 0.26012 0.25987 35 4PX 0.00642 -0.01145 0.02021 0.08998 0.41290 36 4PY -0.00935 0.01407 -0.02443 -0.11218 -0.01206 37 4PZ 0.04512 0.00134 -0.00403 -0.00344 0.00706 38 5PX 0.00111 -0.01214 0.02858 0.03787 0.13258 39 5PY -0.00195 0.01504 -0.03526 -0.04685 0.03560 40 5PZ 0.01764 0.00091 -0.00264 -0.00302 0.00269 36 37 38 39 40 36 4PY 0.42157 37 4PZ -0.00768 0.39959 38 5PX 0.03602 0.00089 0.04858 39 5PY 0.11687 -0.00059 0.02006 0.03950 40 5PZ -0.00285 0.15921 0.00037 -0.00026 0.06373 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ag 1S 1.98442 2 2S -0.00181 0.41731 3 3S 0.00564 0.15474 0.12066 4 4PX 0.00000 0.00000 0.00000 1.99649 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99839 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00208 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00153 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00016 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00017 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 -0.00043 0.00048 0.00000 0.00000 24 2S -0.00005 0.00553 -0.00701 -0.00003 -0.00012 25 3S -0.00011 0.00380 -0.01953 -0.00030 -0.00110 26 4PX 0.00000 0.00153 0.00012 0.00000 -0.00011 27 4PY 0.00000 0.00663 0.00101 -0.00009 -0.00016 28 4PZ 0.00005 0.01715 0.00396 -0.00006 -0.00014 29 5PX 0.00008 -0.00076 -0.00082 0.00002 -0.00009 30 5PY 0.00060 0.00364 0.00045 -0.00008 -0.00004 31 5PZ 0.00228 0.02862 0.01224 -0.00003 -0.00001 32 3 O 1S 0.00000 0.00001 -0.00006 0.00000 0.00000 33 2S 0.00000 -0.00030 0.00076 0.00000 0.00000 34 3S 0.00000 0.00030 0.00512 0.00000 0.00000 35 4PX 0.00000 -0.00018 -0.00027 0.00000 0.00000 36 4PY 0.00000 -0.00072 -0.00091 0.00000 0.00000 37 4PZ 0.00000 -0.00118 -0.00125 0.00000 0.00000 38 5PX 0.00000 0.00052 0.00019 0.00001 0.00000 39 5PY -0.00001 -0.00107 -0.00110 -0.00001 0.00001 40 5PZ -0.00005 -0.00657 -0.00465 -0.00001 -0.00004 6 7 8 9 10 6 4PZ 2.00153 7 5PX 0.00000 0.00188 8 5PY 0.00000 0.00000 0.00803 9 5PZ 0.00023 0.00000 0.00000 0.02845 10 6PX 0.00000 0.00021 0.00000 0.00000 0.00053 11 6PY 0.00000 0.00000 0.00114 0.00000 0.00000 12 6PZ -0.00021 0.00000 0.00000 0.00361 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 -0.00015 -0.00051 -0.00090 0.00001 24 2S -0.00022 0.00215 0.00706 0.01199 -0.00023 25 3S -0.00225 0.00499 0.01822 0.03777 0.00033 26 4PX -0.00021 -0.00086 0.00197 0.00461 -0.00014 27 4PY -0.00050 0.00113 -0.00030 0.00947 0.00011 28 4PZ -0.00001 0.00009 -0.00065 -0.00169 -0.00007 29 5PX -0.00012 -0.00022 0.00035 0.00039 0.00019 30 5PY -0.00022 0.00018 -0.00001 -0.00086 -0.00004 31 5PZ 0.00021 -0.00055 -0.00297 -0.00024 -0.00017 32 3 O 1S 0.00000 0.00001 0.00002 0.00002 -0.00003 33 2S 0.00000 -0.00016 -0.00040 -0.00033 0.00037 34 3S 0.00000 -0.00043 -0.00082 0.00000 0.00111 35 4PX 0.00000 -0.00003 -0.00043 -0.00089 0.00019 36 4PY 0.00000 -0.00008 -0.00057 -0.00154 -0.00007 37 4PZ 0.00000 0.00024 0.00062 0.00014 0.00003 38 5PX 0.00001 0.00001 -0.00060 -0.00120 0.00037 39 5PY 0.00001 -0.00003 -0.00059 -0.00171 -0.00004 40 5PZ -0.00002 0.00059 0.00173 0.00034 0.00012 11 12 13 14 15 11 6PY 0.00120 12 6PZ 0.00000 0.00150 13 7D 0 0.00000 0.00000 1.51490 14 7D+1 0.00000 0.00000 0.00000 1.50239 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.49878 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 0.17855 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.17867 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.17763 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 -0.00001 0.00000 0.00000 0.00000 24 2S -0.00051 -0.00003 -0.00006 -0.00009 -0.00030 25 3S 0.00136 0.00336 -0.00100 -0.00045 -0.00206 26 4PX 0.00016 0.00018 -0.00012 -0.00001 -0.00001 27 4PY -0.00040 0.00035 0.00006 0.00030 -0.00030 28 4PZ -0.00019 0.00042 0.00008 0.00068 0.00228 29 5PX -0.00001 -0.00002 0.00029 0.00078 0.00012 30 5PY 0.00045 -0.00021 0.00119 0.00023 -0.00024 31 5PZ -0.00054 0.00121 0.00009 0.00025 0.00089 32 3 O 1S -0.00006 -0.00001 0.00000 0.00000 0.00000 33 2S 0.00075 0.00011 0.00000 0.00000 0.00000 34 3S 0.00234 0.00068 -0.00001 0.00000 0.00002 35 4PX -0.00012 -0.00013 0.00000 0.00000 0.00000 36 4PY 0.00004 -0.00020 0.00000 0.00000 0.00000 37 4PZ 0.00011 -0.00005 0.00000 0.00000 0.00000 38 5PX -0.00013 -0.00019 0.00000 0.00007 -0.00005 39 5PY 0.00010 -0.00021 0.00000 -0.00014 0.00009 40 5PZ 0.00037 -0.00028 -0.00001 -0.00008 -0.00022 16 17 18 19 20 16 7D+2 1.50715 17 7D-2 0.00000 1.50674 18 8D 0 0.00000 0.00000 0.11763 19 8D+1 0.00000 0.00000 0.00000 0.11853 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.11782 21 8D+2 0.18037 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.18011 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00002 0.00000 0.00001 24 2S -0.00002 -0.00005 -0.00021 0.00006 -0.00003 25 3S -0.00010 -0.00012 -0.00141 -0.00024 -0.00192 26 4PX 0.00015 0.00000 0.00012 0.00034 0.00046 27 4PY -0.00001 0.00008 0.00075 0.00076 -0.00003 28 4PZ 0.00026 0.00058 0.00006 0.00077 0.00235 29 5PX 0.00034 0.00045 0.00045 0.00162 0.00021 30 5PY 0.00036 -0.00006 0.00170 0.00033 0.00000 31 5PZ 0.00019 0.00032 0.00065 0.00018 0.00058 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 -0.00001 0.00002 0.00006 34 3S 0.00000 -0.00001 -0.00010 0.00002 0.00035 35 4PX 0.00000 0.00000 0.00000 0.00005 -0.00004 36 4PY 0.00000 0.00000 0.00000 -0.00011 0.00002 37 4PZ 0.00000 0.00000 0.00002 -0.00010 -0.00028 38 5PX -0.00008 0.00004 0.00002 0.00019 -0.00026 39 5PY 0.00002 -0.00008 -0.00001 -0.00062 0.00020 40 5PZ -0.00005 -0.00015 0.00007 -0.00033 -0.00092 21 22 23 24 25 21 8D+2 0.12028 22 8D-2 0.00000 0.11998 23 2 C 1S 0.00000 -0.00001 2.09538 24 2S 0.00001 0.00008 -0.05173 0.52854 25 3S -0.00007 0.00003 -0.03926 0.36671 0.54502 26 4PX 0.00052 0.00018 0.00000 0.00000 0.00000 27 4PY 0.00016 0.00009 0.00000 0.00000 0.00000 28 4PZ 0.00043 0.00114 0.00000 0.00000 0.00000 29 5PX 0.00062 0.00094 0.00000 0.00000 0.00000 30 5PY 0.00080 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00023 0.00042 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00021 0.00167 33 2S 0.00000 0.00001 -0.00025 0.00110 -0.02181 34 3S 0.00000 -0.00012 0.00269 -0.05317 -0.06696 35 4PX -0.00005 0.00003 -0.00190 0.02874 -0.00440 36 4PY 0.00002 -0.00006 -0.00298 0.04496 -0.00542 37 4PZ -0.00005 -0.00017 0.00000 0.00001 -0.00008 38 5PX -0.00032 0.00010 -0.00078 0.00743 -0.00648 39 5PY 0.00002 -0.00027 -0.00122 0.01178 -0.00719 40 5PZ -0.00021 -0.00063 0.00000 -0.00001 -0.00016 26 27 28 29 30 26 4PX 0.44203 27 4PY 0.00000 0.51281 28 4PZ 0.00000 0.00000 0.37348 29 5PX 0.01287 0.00000 0.00000 0.01262 30 5PY 0.00000 -0.00008 0.00000 0.00000 0.01434 31 5PZ 0.00000 0.00000 0.05294 0.00000 0.00000 32 3 O 1S -0.00195 -0.00306 0.00000 0.00008 0.00013 33 2S 0.02482 0.03892 0.00001 0.00025 0.00027 34 3S 0.00404 0.00592 0.00002 0.00725 0.01141 35 4PX -0.00161 0.11955 0.00005 0.00871 -0.00046 36 4PY 0.11980 0.02111 0.00003 -0.00013 0.00616 37 4PZ 0.00004 0.00000 0.06845 0.00001 0.00001 38 5PX 0.01295 0.03837 0.00003 0.01017 0.00153 39 5PY 0.03823 0.00059 0.00000 0.00175 0.00734 40 5PZ 0.00004 0.00001 0.05574 0.00001 0.00000 31 32 33 34 35 31 5PZ 0.04115 32 3 O 1S 0.00000 2.11870 33 2S 0.00001 -0.07123 0.60994 34 3S 0.00000 -0.04480 0.41240 0.52183 35 4PX 0.00003 0.00000 0.00000 0.00000 0.83068 36 4PY 0.00003 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00864 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00003 0.00000 0.00000 0.00000 0.13466 39 5PY 0.00002 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00283 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.84268 37 4PZ 0.00000 0.86416 38 5PX 0.00000 0.00000 0.09746 39 5PY 0.11736 0.00000 0.00000 0.07794 40 5PZ 0.00000 0.17997 0.00000 0.00000 0.15268 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Ag 1S 1.99105 0.99553 0.99552 0.00000 2 2S 0.62676 0.55047 0.07629 0.47417 3 3S 0.26976 0.25023 0.01953 0.23070 4 4PX 1.99783 0.99880 0.99903 -0.00023 5 4PY 1.99794 0.99885 0.99909 -0.00024 6 4PZ 1.99823 0.99897 0.99926 -0.00028 7 5PX 0.01105 0.00600 0.00505 0.00096 8 5PY 0.03283 0.01898 0.01385 0.00513 9 5PZ 0.08763 0.05669 0.03095 0.02574 10 6PX 0.00264 0.00154 0.00110 0.00044 11 6PY 0.00590 0.00405 0.00184 0.00221 12 6PZ 0.00987 0.00824 0.00163 0.00662 13 7D 0 1.69395 0.84511 0.84884 -0.00373 14 7D+1 1.68260 0.83748 0.84512 -0.00764 15 7D-1 1.67663 0.83406 0.84257 -0.00850 16 7D+2 1.68857 0.84096 0.84761 -0.00665 17 7D-2 1.68783 0.84029 0.84755 -0.00726 18 8D 0 0.29830 0.15216 0.14613 0.00603 19 8D+1 0.30013 0.15348 0.14665 0.00682 20 8D-1 0.29621 0.15149 0.14472 0.00677 21 8D+2 0.30277 0.15460 0.14817 0.00644 22 8D-2 0.30185 0.15421 0.14764 0.00657 23 2 C 1S 1.99848 0.99926 0.99922 0.00004 24 2S 0.90207 0.46280 0.43927 0.02353 25 3S 0.80085 0.40567 0.39517 0.01050 26 4PX 0.66013 0.33896 0.32117 0.01779 27 4PY 0.75327 0.37880 0.37446 0.00434 28 4PZ 0.57824 0.32349 0.25476 0.06873 29 5PX 0.05842 0.02898 0.02943 -0.00045 30 5PY 0.04883 0.02528 0.02355 0.00173 31 5PZ 0.14954 0.10685 0.04269 0.06415 32 3 O 1S 1.99922 0.99961 0.99961 -0.00001 33 2S 0.99532 0.49893 0.49638 0.00255 34 3S 0.80910 0.40389 0.40521 -0.00132 35 4PX 1.11217 0.55814 0.55403 0.00411 36 4PY 1.13942 0.56928 0.57015 -0.00087 37 4PZ 1.11928 0.59271 0.52657 0.06613 38 5PX 0.29407 0.14548 0.14859 -0.00311 39 5PY 0.24116 0.11976 0.12139 -0.00163 40 5PZ 0.38011 0.18991 0.19020 -0.00029 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.808901 0.167957 -0.016524 2 C 0.167957 5.248294 0.533569 3 O -0.016524 0.533569 7.572802 Mulliken atomic charges: 1 1 Ag 0.039666 2 C 0.050180 3 O -0.089846 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.039666 2 C 0.050180 3 O -0.089846 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.766966 -0.017295 -0.005601 2 C -0.017295 0.273653 -0.065995 3 O -0.005601 -0.065995 0.137163 Mulliken atomic spin densities: 1 1 Ag 0.744070 2 C 0.190364 3 O 0.065567 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 726.2373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4549 Y= 0.5620 Z= 0.0397 Tot= 0.7242 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9895 YY= -31.9995 ZZ= -32.2258 XY= 0.2322 XZ= -0.2971 YZ= 0.7015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4154 YY= -0.5945 ZZ= -0.8209 XY= 0.2322 XZ= -0.2971 YZ= 0.7015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 173.4858 YYY= -60.7417 ZZZ= 49.5393 XYY= 58.4670 XXY= -21.5949 XXZ= 16.2851 XZZ= 61.4245 YZZ= -22.5457 YYZ= 15.8734 XYZ= -0.5717 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -758.3371 YYYY= -277.7357 ZZZZ= -223.2986 XXXY= 167.1208 XXXZ= -131.7196 YYYX= 165.4027 YYYZ= 102.1783 ZZZX= -135.9199 ZZZY= 102.8526 XXYY= -171.5637 XXZZ= -170.7057 YYZZ= -85.8439 XXYZ= 34.2146 YYXZ= -45.4840 ZZXY= 60.1940 N-N= 7.221675967649D+01 E-N=-7.232179678545D+02 KE= 1.666616777025D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.25904 29.12362 2 O -10.34472 15.97068 3 O -3.62353 1.75247 4 O -2.26458 2.77918 5 O -2.26139 2.77986 6 O -2.26055 2.77986 7 O -1.17572 2.84819 8 O -0.57556 2.53438 9 O -0.48258 1.98167 10 O -0.47096 1.99483 11 O -0.43001 1.90214 12 O -0.35322 3.33385 13 O -0.35276 3.34431 14 O -0.34939 3.35971 15 O -0.34936 3.35972 16 O -0.33226 3.03799 17 O -0.18126 0.78329 18 V -0.07434 1.57041 19 V -0.07432 1.48137 20 V -0.01787 0.26032 21 V -0.00585 0.53260 22 V 0.02259 0.32579 23 V 0.08828 0.32749 24 V 0.09171 0.37701 25 V 0.11982 0.46957 26 V 0.16245 1.10913 27 V 0.26862 1.31336 28 V 0.31016 1.34351 29 V 0.48529 1.97119 30 V 0.55224 2.04981 31 V 0.55226 2.05846 32 V 0.57119 1.97261 33 V 0.59152 2.19046 34 V 0.61647 2.43926 35 V 0.67399 3.08203 36 V 0.70238 2.74775 37 V 0.72475 2.51995 38 V 0.77526 2.71409 39 V 1.33582 1.70256 40 V 1.68407 3.97126 Orbital energies and kinetic energies (beta): 1 2 1 O -19.25653 29.12566 2 O -10.34175 15.97212 3 O -3.62228 1.75256 4 O -2.26407 2.78073 5 O -2.26051 2.78114 6 O -2.25976 2.78127 7 O -1.17075 2.84007 8 O -0.56938 2.53678 9 O -0.47015 1.95589 10 O -0.46833 1.99552 11 O -0.41890 1.94841 12 O -0.34927 3.36198 13 O -0.34852 3.37305 14 O -0.34547 3.38749 15 O -0.34540 3.38744 16 O -0.32532 3.01582 17 V -0.11745 0.73900 18 V -0.06859 1.60363 19 V -0.05188 1.44900 20 V -0.00679 0.28570 21 V 0.00276 0.45499 22 V 0.02641 0.29474 23 V 0.09710 0.35497 24 V 0.10234 0.40634 25 V 0.13123 0.45926 26 V 0.16842 1.09716 27 V 0.27625 1.33578 28 V 0.31213 1.34618 29 V 0.49388 1.97931 30 V 0.56548 2.02605 31 V 0.56551 2.04110 32 V 0.57847 1.94890 33 V 0.60236 2.18661 34 V 0.62167 2.52630 35 V 0.68111 3.06286 36 V 0.70955 2.69945 37 V 0.72779 2.50241 38 V 0.78572 2.71952 39 V 1.34155 1.70555 40 V 1.68710 3.97498 Total kinetic energy from orbitals= 1.666616777025D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00018 -0.03221 -0.01149 -0.01074 2 C(13) 0.13973 157.08534 56.05195 52.39803 3 O(17) 0.02332 -14.13841 -5.04494 -4.71607 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.015006 0.013635 -0.028641 2 Atom -0.030370 -0.062375 0.092745 3 Atom -0.165271 -0.208455 0.373726 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004508 -0.002601 0.012555 2 Atom -0.032707 -0.117152 0.106926 3 Atom -0.033289 -0.190116 0.097549 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0321 0.697 0.249 0.232 0.0282 -0.2619 0.9647 1 Ag(107 Bbb 0.0109 -0.237 -0.085 -0.079 0.7738 0.6167 0.1448 Bcc 0.0212 -0.460 -0.164 -0.153 -0.6328 0.7424 0.2200 Baa -0.1292 -17.332 -6.184 -5.781 -0.4449 0.6921 -0.5684 2 C(13) Bbb -0.0783 -10.511 -3.751 -3.506 0.7740 0.6164 0.1448 Bcc 0.2075 27.843 9.935 9.287 -0.4506 0.3755 0.8099 Baa -0.2273 16.450 5.870 5.487 0.7740 0.6164 0.1448 3 O(17) Bbb -0.2228 16.123 5.753 5.378 -0.5580 0.7721 -0.3041 Bcc 0.4502 -32.573 -11.623 -10.865 -0.2992 0.1546 0.9416 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:21:44 2008, MaxMem= 1468006400 cpu: 1.8 (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: Ag1CONBO Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Ag 1 S Cor( 4S) 1.99882 2 Ag 1 S Val( 5S) 0.87693 3 Ag 1 S Ryd( 6S) 0.00108 4 Ag 1 px Cor( 4p) 1.99973 5 Ag 1 px Val( 5p) 0.00439 6 Ag 1 px Ryd( 6p) 0.00015 7 Ag 1 py Cor( 4p) 1.99946 8 Ag 1 py Val( 5p) 0.01429 9 Ag 1 py Ryd( 6p) 0.00022 10 Ag 1 pz Cor( 4p) 1.99941 11 Ag 1 pz Val( 5p) 0.03213 12 Ag 1 pz Ryd( 6p) 0.00010 13 Ag 1 dxy Val( 4d) 1.99128 14 Ag 1 dxy Ryd( 5d) 0.00004 15 Ag 1 dxz Val( 4d) 1.98563 16 Ag 1 dxz Ryd( 5d) 0.00008 17 Ag 1 dyz Val( 4d) 1.97678 18 Ag 1 dyz Ryd( 5d) 0.00022 19 Ag 1 dx2y2 Val( 4d) 1.99257 20 Ag 1 dx2y2 Ryd( 5d) 0.00004 21 Ag 1 dz2 Val( 4d) 1.99409 22 Ag 1 dz2 Ryd( 5d) 0.00022 23 C 2 S Cor( 1S) 1.99976 24 C 2 S Val( 2S) 1.59719 25 C 2 S Ryd( 3S) 0.02143 26 C 2 px Val( 2p) 0.65050 27 C 2 px Ryd( 3p) 0.00553 28 C 2 py Val( 2p) 0.72739 29 C 2 py Ryd( 3p) 0.00917 30 C 2 pz Val( 2p) 0.65371 31 C 2 pz Ryd( 3p) 0.00828 32 O 3 S Cor( 1S) 1.99988 33 O 3 S Val( 2S) 1.75291 34 O 3 S Ryd( 3S) 0.00325 35 O 3 px Val( 2p) 1.55615 36 O 3 px Ryd( 3p) 0.00072 37 O 3 py Val( 2p) 1.58687 38 O 3 py Ryd( 3p) 0.00092 39 O 3 pz Val( 2p) 1.55717 40 O 3 pz Ryd( 3p) 0.00148 [ 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 0.13233 35.99743 10.86809 0.00215 46.86767 C 2 0.32702 1.99976 3.62880 0.04442 5.67298 O 3 -0.45935 1.99988 6.45311 0.00636 8.45935 ======================================================================= * Total * 0.00000 39.99707 20.94999 0.05294 61.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 11.99707 ( 99.9756% of 12) Valence 20.94999 ( 99.7619% of 21) Natural Minimal Basis 60.94706 ( 99.9132% of 61) Natural Rydberg Basis 0.05294 ( 0.0868% of 61) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 0.88)4d( 9.94)5p( 0.05) C 2 [core]2S( 1.60)2p( 2.03)3S( 0.02)3p( 0.02) O 3 [core]2S( 1.75)2p( 4.70) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.3403 0.0565 2. C 0.3403 0.0000 2.1760 3. O 0.0565 2.1760 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 0.3968 2. C 2.5163 3. O 2.2324 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.3442 -0.0152 2. C 0.3442 0.0000 1.3066 3. O -0.0152 1.3066 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.3290 2. C 1.6508 3. O 1.2913 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.6014 -0.1434 2. C 0.6014 0.0000 2.7603 3. O -0.1434 2.7603 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 0.4580 2. C 3.3617 3. O 2.6169 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ag 1 S Cor( 4S) 0.99955 -3.61723 2 Ag 1 S Val( 5S) 0.80054 -0.16600 3 Ag 1 S Ryd( 6S) 0.00061 0.58499 4 Ag 1 px Cor( 4p) 0.99986 -2.26141 5 Ag 1 px Val( 5p) 0.00262 0.00383 6 Ag 1 px Ryd( 6p) 0.00008 0.10470 7 Ag 1 py Cor( 4p) 0.99972 -2.26168 8 Ag 1 py Val( 5p) 0.00952 0.01784 9 Ag 1 py Ryd( 6p) 0.00012 0.15255 10 Ag 1 pz Cor( 4p) 0.99969 -2.25995 11 Ag 1 pz Val( 5p) 0.02595 0.03871 12 Ag 1 pz Ryd( 6p) 0.00004 0.19753 13 Ag 1 dxy Val( 4d) 0.99524 -0.35120 14 Ag 1 dxy Ryd( 5d) 0.00002 0.60956 15 Ag 1 dxz Val( 4d) 0.99239 -0.34987 16 Ag 1 dxz Ryd( 5d) 0.00004 0.64920 17 Ag 1 dyz Val( 4d) 0.98758 -0.34993 18 Ag 1 dyz Ryd( 5d) 0.00011 0.74629 19 Ag 1 dx2y2 Val( 4d) 0.99614 -0.35132 20 Ag 1 dx2y2 Ryd( 5d) 0.00002 0.58781 21 Ag 1 dz2 Val( 4d) 0.99806 -0.35064 22 Ag 1 dz2 Ryd( 5d) 0.00012 0.67562 23 C 2 S Cor( 1S) 0.99991 -10.24166 24 C 2 S Val( 2S) 0.82008 -0.47528 25 C 2 S Ryd( 3S) 0.01095 0.69762 26 C 2 px Val( 2p) 0.33331 -0.09838 27 C 2 px Ryd( 3p) 0.00276 0.33192 28 C 2 py Val( 2p) 0.36378 -0.06631 29 C 2 py Ryd( 3p) 0.00470 0.37250 30 C 2 pz Val( 2p) 0.38556 -0.16937 31 C 2 pz Ryd( 3p) 0.00791 0.35672 32 O 3 S Cor( 1S) 0.99994 -19.01789 33 O 3 S Val( 2S) 0.87707 -1.03067 34 O 3 S Ryd( 3S) 0.00163 1.58874 35 O 3 px Val( 2p) 0.77901 -0.38918 36 O 3 px Ryd( 3p) 0.00036 0.64437 37 O 3 py Val( 2p) 0.79233 -0.40497 38 O 3 py Ryd( 3p) 0.00047 0.63203 39 O 3 pz Val( 2p) 0.81101 -0.37024 40 O 3 pz Ryd( 3p) 0.00119 0.68021 [ 14 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ag 1 -0.30802 17.99882 5.80805 0.00115 23.80802 C 2 0.07103 0.99991 1.90273 0.02633 2.92897 O 3 -0.26301 0.99994 3.25942 0.00366 4.26301 ======================================================================= * Total * -0.50000 19.99866 10.97020 0.03114 31.00000 Natural Population -------------------------------------------------------- Effective Core 14.00000 Core 5.99866 ( 99.9777% of 6) Valence 10.97020 ( 99.7291% of 11) Natural Minimal Basis 30.96886 ( 99.8996% of 31) Natural Rydberg Basis 0.03114 ( 0.1004% of 31) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 0.80)4d( 4.97)5p( 0.04) C 2 [core]2S( 0.82)2p( 1.08)3S( 0.01)3p( 0.02) O 3 [core]2S( 0.88)2p( 2.38) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.1494 0.0412 2. C 0.1494 0.0000 0.5145 3. O 0.0412 0.5145 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 0.1907 2. C 0.6639 3. O 0.5557 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.1798 -0.0108 2. C 0.1798 0.0000 0.6290 3. O -0.0108 0.6290 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.1690 2. C 0.8088 3. O 0.6182 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.1078 0.0106 2. C 0.1078 0.0000 1.3046 3. O 0.0106 1.3046 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 0.1184 2. C 1.4125 3. O 1.3152 NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 30.76055 0.23945 6 3 0 8 1 1 0.15 2(2) 0.90 30.78272 0.21728 6 4 0 7 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 14.00000 Core 5.99866 ( 99.978% of 6) Valence Lewis 10.78406 ( 98.037% of 11) ================== ============================ Total Lewis 30.78272 ( 99.299% of 31) ----------------------------------------------------- Valence non-Lewis 0.21020 ( 0.678% of 31) Rydberg non-Lewis 0.00707 ( 0.023% of 31) ================== ============================ Total non-Lewis 0.21728 ( 0.701% of 31) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.91484) BD ( 1)Ag 1 - C 2 ( 85.92%) 0.9270*Ag 1 s( 88.41%)p 0.02( 2.18%)d 0.11( 9.41%) 0.0000 0.9403 -0.0002 0.0000 -0.0205 -0.0058 0.0000 0.0572 0.0081 0.0000 -0.1341 -0.0034 -0.1382 -0.0004 0.1434 -0.0003 -0.2216 0.0037 -0.0712 0.0004 0.0128 -0.0082 ( 14.08%) 0.3752* C 2 s( 4.32%)p22.16( 95.68%) 0.0000 0.0292 0.2057 -0.0122 0.0468 0.1678 0.1062 -0.6491 -0.7027 2. (0.99996) BD ( 1) C 2 - O 3 ( 25.35%) 0.5035* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7738 -0.0172 0.6162 -0.0137 0.1448 -0.0032 ( 74.65%) 0.8640* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0016 0.6164 0.0012 0.1448 0.0003 3. (0.92317) BD ( 2) C 2 - O 3 ( 15.35%) 0.3918* C 2 s( 8.02%)p11.47( 91.98%) 0.0000 -0.2472 0.1382 -0.2749 0.0718 0.1804 0.0412 0.7016 -0.5591 ( 84.65%) 0.9200* O 3 s( 4.17%)p22.96( 95.83%) 0.0000 -0.2038 -0.0142 0.0788 -0.0051 -0.3159 0.0067 0.9232 -0.0015 4. (0.97891) BD ( 3) C 2 - O 3 ( 26.29%) 0.5127* C 2 s( 22.61%)p 3.42( 77.39%) -0.0001 -0.4095 -0.2417 -0.4705 0.0324 0.6444 -0.1044 -0.2278 0.2711 ( 73.71%) 0.8586* O 3 s( 36.65%)p 1.73( 63.35%) 0.0000 -0.6043 -0.0367 0.4831 -0.0156 -0.5233 0.0192 -0.3545 0.0014 5. (0.99955) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 6. (0.99986) 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 -0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 7. (0.99972) 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 0.0001 0.0000 0.0000 0.0000 8. (0.99969) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 9. (0.99991) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 10. (0.99994) 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. (1.00000) LP ( 1)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0012 0.0001 0.0000 0.0010 -0.0005 0.0000 0.0007 -0.0002 0.0000 -0.0003 0.0000 -0.3041 -0.0012 -0.5303 -0.0011 -0.3747 -0.0009 0.6948 0.0025 -0.0561 -0.0002 12. (1.00000) LP ( 2)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0039 0.0002 0.0000 0.0001 -0.0002 0.0000 -0.0003 0.0005 0.0000 -0.0015 0.0001 -0.7182 -0.0025 -0.3203 -0.0009 0.3830 0.0009 -0.3231 -0.0012 0.3612 0.0005 13. (0.99985) LP ( 3)Ag 1 s( 8.71%)p 0.00( 0.01%)d10.48( 91.28%) 0.0000 0.2951 0.0071 0.0000 0.0060 0.0010 0.0000 -0.0072 -0.0017 0.0000 -0.0015 0.0022 0.3123 0.0017 -0.3980 -0.0017 0.7176 0.0034 0.1932 0.0010 -0.3232 -0.0019 14. (0.99874) LP ( 4)Ag 1 s( 0.85%)p 0.09( 0.07%)d99.99( 99.08%) -0.0002 0.0920 0.0010 0.0000 -0.0046 0.0018 0.0000 0.0114 -0.0021 -0.0001 -0.0238 -0.0008 0.4612 0.0022 -0.1939 -0.0010 0.0040 0.0011 0.1246 0.0007 0.8515 0.0016 15. (0.99236) LP ( 5)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0003 0.0003 -0.0032 -0.0002 0.0003 -0.0026 0.0000 0.0001 -0.0006 -0.2494 -0.0012 0.6319 0.0028 0.3842 0.0016 0.5956 0.0032 0.1900 0.0008 16. (0.01903) LP*( 6)Ag 1 s( 3.30%)p29.22( 96.29%)d 0.13( 0.42%) 0.0000 0.1330 -0.1236 0.0000 0.3233 -0.0001 0.0000 -0.5762 0.0075 0.0000 0.7248 -0.0314 -0.0093 -0.0059 0.0161 0.0153 -0.0334 -0.0318 -0.0076 -0.0065 0.0255 0.0260 17. (0.00086) LP*( 7)Ag 1 s( 26.56%)p 2.60( 68.99%)d 0.17( 4.46%) 0.0000 -0.0263 0.5146 0.0000 0.4489 0.1356 0.0000 -0.4529 -0.1893 0.0000 -0.4716 0.0807 -0.0019 0.0701 0.0021 0.0084 -0.0024 -0.0710 -0.0009 0.0070 -0.0019 0.1857 18. (0.00020) LP*( 8)Ag 1 s( 18.63%)p 1.53( 28.52%)d 2.84( 52.85%) 0.0000 0.0333 0.4304 0.0000 -0.2563 0.1330 0.0000 0.2436 -0.1745 0.0000 0.3332 0.0315 -0.0026 -0.0746 0.0024 0.2692 -0.0048 -0.5279 -0.0014 -0.1043 0.0027 0.4010 19. (0.98302) LP ( 1) C 2 s( 76.44%)p 0.31( 23.56%) -0.0001 0.8738 -0.0280 -0.3064 -0.0141 0.3580 0.0142 0.1138 0.0150 20. (0.99321) LP ( 1) O 3 s( 59.32%)p 0.69( 40.68%) -0.0003 0.7698 -0.0228 0.4006 0.0065 -0.4951 -0.0077 -0.0339 -0.0020 21. (0.00005) RY*( 1)Ag 1 s( 4.57%)p14.80( 67.63%)d 6.08( 27.80%) 22. (0.00004) RY*( 2)Ag 1 s( 1.18%)p74.04( 87.31%)d 9.76( 11.51%) 23. (0.00000) RY*( 3)Ag 1 s( 3.70%)p25.38( 93.86%)d 0.66( 2.44%) 24. (0.00000) RY*( 4)Ag 1 s( 0.36%)p99.99( 99.60%)d 0.13( 0.05%) 25. (0.00000) RY*( 5)Ag 1 s( 0.01%)p99.99( 1.12%)d99.99( 98.87%) 26. (0.00000) RY*( 6)Ag 1 s( 4.09%)p 2.95( 12.09%)d20.47( 83.82%) 27. (0.00000) RY*( 7)Ag 1 s( 17.37%)p 1.78( 30.90%)d 2.98( 51.73%) 28. (0.00000) RY*( 8)Ag 1 s( 0.25%)p 9.97( 2.51%)d99.99( 97.24%) 29. (0.00000) RY*( 9)Ag 1 s( 22.02%)p 0.41( 8.92%)d 3.14( 69.06%) 30. (0.00510) RY*( 1) C 2 s( 26.54%)p 2.77( 73.46%) 0.0000 -0.0822 0.5085 -0.0877 -0.5331 0.1087 0.6166 0.0062 0.2249 31. (0.00034) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0172 0.7738 0.0137 0.6163 0.0032 0.1447 32. (0.00005) RY*( 3) C 2 s( 62.08%)p 0.61( 37.92%) 33. (0.00127) RY*( 1) O 3 s( 0.30%)p99.99( 99.70%) 0.0000 -0.0065 0.0546 0.0027 0.2138 -0.0029 -0.0396 -0.0019 -0.9745 34. (0.00017) RY*( 2) O 3 s( 9.14%)p 9.94( 90.86%) 0.0000 -0.0248 0.3012 0.0165 0.5641 -0.0206 -0.7486 -0.0005 0.1713 35. (0.00004) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 36. (0.00001) RY*( 4) O 3 s( 90.42%)p 0.11( 9.58%) 37. (0.08522) BD*( 1)Ag 1 - C 2 ( 14.08%) 0.3752*Ag 1 s( 88.41%)p 0.02( 2.18%)d 0.11( 9.41%) 0.0000 -0.9403 0.0002 0.0000 0.0205 0.0058 0.0000 -0.0572 -0.0081 0.0000 0.1341 0.0034 0.1382 0.0004 -0.1434 0.0003 0.2216 -0.0037 0.0712 -0.0004 -0.0128 0.0082 ( 85.92%) -0.9270* C 2 s( 4.32%)p22.16( 95.68%) 0.0000 -0.0292 -0.2057 0.0122 -0.0468 -0.1678 -0.1062 0.6491 0.7027 38. (0.00732) BD*( 1) C 2 - O 3 ( 74.65%) 0.8640* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7738 -0.0172 0.6162 -0.0137 0.1448 -0.0032 ( 25.35%) -0.5035* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0016 0.6164 0.0012 0.1448 0.0003 39. (0.07894) BD*( 2) C 2 - O 3 ( 84.65%) 0.9200* C 2 s( 8.02%)p11.47( 91.98%) 0.0000 -0.2472 0.1382 -0.2749 0.0718 0.1804 0.0412 0.7016 -0.5591 ( 15.35%) -0.3918* O 3 s( 4.17%)p22.96( 95.83%) 0.0000 -0.2038 -0.0142 0.0788 -0.0051 -0.3159 0.0067 0.9232 -0.0015 40. (0.01863) BD*( 3) C 2 - O 3 ( 73.71%) 0.8586* C 2 s( 22.61%)p 3.42( 77.39%) -0.0001 -0.4095 -0.2417 -0.4705 0.0324 0.6444 -0.1044 -0.2278 0.2711 ( 26.29%) -0.5127* O 3 s( 36.65%)p 1.73( 63.35%) 0.0000 -0.6043 -0.0367 0.4831 -0.0156 -0.5233 0.0192 -0.3545 0.0014 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 42.3 299.3 -- -- -- 168.5 82.8 33.6 2. BD ( 1) C 2 - O 3 90.6 308.6 81.7 38.5 90.0 81.7 38.5 90.0 3. BD ( 2) C 2 - O 3 90.6 308.6 115.4 312.5 25.1 161.0 103.4 73.4 4. BD ( 3) C 2 - O 3 90.6 308.6 93.6 309.1 3.0 62.8 132.8 26.9 20. LP ( 1) O 3 -- -- 93.2 309.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 / 17. LP*( 7)Ag 1 0.59 0.42 0.021 1. BD ( 1)Ag 1 - C 2 / 18. LP*( 8)Ag 1 0.30 0.65 0.018 1. BD ( 1)Ag 1 - C 2 / 24. RY*( 4)Ag 1 0.33 0.35 0.014 1. BD ( 1)Ag 1 - C 2 / 37. BD*( 1)Ag 1 - C 2 2.87 0.24 0.033 1. BD ( 1)Ag 1 - C 2 / 39. BD*( 2) C 2 - O 3 17.25 0.37 0.101 1. BD ( 1)Ag 1 - C 2 / 40. BD*( 3) C 2 - O 3 2.05 0.73 0.050 3. BD ( 2) C 2 - O 3 / 18. LP*( 8)Ag 1 0.33 0.96 0.023 3. BD ( 2) C 2 - O 3 / 21. RY*( 1)Ag 1 0.32 1.03 0.024 3. BD ( 2) C 2 - O 3 / 37. BD*( 1)Ag 1 - C 2 21.99 0.56 0.140 3. BD ( 2) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 4.54 1.04 0.089 4. BD ( 3) C 2 - O 3 / 17. LP*( 7)Ag 1 0.59 1.31 0.036 4. BD ( 3) C 2 - O 3 / 30. RY*( 1) C 2 0.36 1.42 0.029 4. BD ( 3) C 2 - O 3 / 37. BD*( 1)Ag 1 - C 2 4.62 1.13 0.094 4. BD ( 3) C 2 - O 3 / 39. BD*( 2) C 2 - O 3 7.75 1.26 0.128 5. CR ( 1)Ag 1 / 37. BD*( 1)Ag 1 - C 2 0.60 3.66 0.062 5. CR ( 1)Ag 1 / 40. BD*( 3) C 2 - O 3 0.49 4.15 0.057 9. CR ( 1) C 2 / 16. LP*( 6)Ag 1 0.45 10.34 0.087 9. CR ( 1) C 2 / 34. RY*( 2) O 3 0.47 10.95 0.091 9. CR ( 1) C 2 / 39. BD*( 2) C 2 - O 3 0.35 10.42 0.079 10. CR ( 1) O 3 / 30. RY*( 1) C 2 2.05 19.36 0.252 10. CR ( 1) O 3 / 39. BD*( 2) C 2 - O 3 0.59 19.19 0.140 13. LP ( 3)Ag 1 / 39. BD*( 2) C 2 - O 3 0.30 0.52 0.016 15. LP ( 5)Ag 1 / 38. BD*( 1) C 2 - O 3 1.25 0.31 0.025 19. LP ( 1) C 2 / 16. LP*( 6)Ag 1 5.71 0.59 0.073 19. LP ( 1) C 2 / 39. BD*( 2) C 2 - O 3 1.12 0.67 0.036 20. LP ( 1) O 3 / 30. RY*( 1) C 2 4.37 1.12 0.088 20. LP ( 1) O 3 / 37. BD*( 1)Ag 1 - C 2 0.70 0.82 0.032 20. LP ( 1) O 3 / 39. BD*( 2) C 2 - O 3 0.91 0.95 0.039 37. BD*( 1)Ag 1 - C 2 / 16. LP*( 6)Ag 1 3.47 0.05 0.050 37. BD*( 1)Ag 1 - C 2 / 17. LP*( 7)Ag 1 2.94 0.18 0.098 37. BD*( 1)Ag 1 - C 2 / 18. LP*( 8)Ag 1 0.96 0.41 0.085 37. BD*( 1)Ag 1 - C 2 / 21. RY*( 1)Ag 1 0.57 0.48 0.071 37. BD*( 1)Ag 1 - C 2 / 22. RY*( 2)Ag 1 0.45 0.16 0.036 37. BD*( 1)Ag 1 - C 2 / 24. RY*( 4)Ag 1 1.91 0.11 0.062 37. BD*( 1)Ag 1 - C 2 / 29. RY*( 9)Ag 1 0.34 0.51 0.057 37. BD*( 1)Ag 1 - C 2 / 39. BD*( 2) C 2 - O 3 18.80 0.13 0.152 37. BD*( 1)Ag 1 - C 2 / 40. BD*( 3) C 2 - O 3 0.38 0.48 0.053 39. BD*( 2) C 2 - O 3 / 17. LP*( 7)Ag 1 8.00 0.05 0.090 39. BD*( 2) C 2 - O 3 / 22. RY*( 2)Ag 1 0.45 0.03 0.016 39. BD*( 2) C 2 - O 3 / 30. RY*( 1) C 2 1.83 0.17 0.076 39. BD*( 2) C 2 - O 3 / 33. RY*( 1) O 3 0.57 0.50 0.076 39. BD*( 2) C 2 - O 3 / 34. RY*( 2) O 3 0.51 0.54 0.074 39. BD*( 2) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 2.24 0.35 0.114 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COAg) 1. BD ( 1)Ag 1 - C 2 0.91484 -0.19693 39(g),37(g),40(g),17(g) 24(g),18(g) 2. BD ( 1) C 2 - O 3 0.99996 -0.47008 3. BD ( 2) C 2 - O 3 0.92317 -0.50913 37(g),40(g),18(v),21(v) 4. BD ( 3) C 2 - O 3 0.97891 -1.08342 39(g),37(g),17(v),30(g) 5. CR ( 1)Ag 1 0.99955 -3.61723 37(g),40(v) 6. CR ( 2)Ag 1 0.99986 -2.26141 7. CR ( 3)Ag 1 0.99972 -2.26168 37(g) 8. CR ( 4)Ag 1 0.99969 -2.25995 37(g) 9. CR ( 1) C 2 0.99991 -10.24181 34(v),16(v),39(g) 10. CR ( 1) O 3 0.99994 -19.01872 30(v),39(g) 11. LP ( 1)Ag 1 1.00000 -0.34962 12. LP ( 2)Ag 1 1.00000 -0.34961 13. LP ( 3)Ag 1 0.99985 -0.34087 39(v) 14. LP ( 4)Ag 1 0.99874 -0.35010 39(v) 15. LP ( 5)Ag 1 0.99236 -0.35164 38(v) 16. LP*( 6)Ag 1 0.01903 0.09387 17. LP*( 7)Ag 1 0.00086 0.22457 18. LP*( 8)Ag 1 0.00020 0.45218 19. LP ( 1) C 2 0.98302 -0.49534 16(v),39(g) 20. LP ( 1) O 3 0.99321 -0.77761 30(v),39(g),37(v) 21. RY*( 1)Ag 1 0.00005 0.52411 22. RY*( 2)Ag 1 0.00004 0.20348 23. RY*( 3)Ag 1 0.00000 0.05643 24. RY*( 4)Ag 1 0.00000 0.15502 25. RY*( 5)Ag 1 0.00000 0.60056 26. RY*( 6)Ag 1 0.00000 0.53323 27. RY*( 7)Ag 1 0.00000 0.41229 28. RY*( 8)Ag 1 0.00000 0.56559 29. RY*( 9)Ag 1 0.00000 0.55604 30. RY*( 1) C 2 0.00510 0.34130 31. RY*( 2) C 2 0.00034 0.29805 32. RY*( 3) C 2 0.00005 0.75615 33. RY*( 1) O 3 0.00127 0.67885 34. RY*( 2) O 3 0.00017 0.70965 35. RY*( 3) O 3 0.00004 0.67271 36. RY*( 4) O 3 0.00001 1.47917 37. BD*( 1)Ag 1 - C 2 0.08522 0.04702 38. BD*( 1) C 2 - O 3 0.00732 -0.03857 39. BD*( 2) C 2 - O 3 0.07894 0.17417 40. BD*( 3) C 2 - O 3 0.01863 0.52888 ------------------------------- Total Lewis 30.78272 ( 99.2991%) Valence non-Lewis 0.21020 ( 0.6781%) Rydberg non-Lewis 0.00707 ( 0.0228%) ------------------------------- Total unit 1 31.00000 (100.0000%) Charge unit 1 -0.50000 Sorting of NBOs: 10 9 5 7 6 8 4 20 3 19 Sorting of NBOs: 2 15 14 11 12 13 1 38 37 23 Sorting of NBOs: 16 24 39 22 17 31 30 27 18 21 Sorting of NBOs: 40 26 29 28 25 35 33 34 32 36 Reordering of NBOs for storage: 10 9 5 7 6 8 4 20 3 19 Reordering of NBOs for storage: 2 15 14 11 12 13 1 38 37 16 Reordering of NBOs for storage: 39 17 18 40 23 24 22 31 30 27 Reordering of NBOs for storage: 21 26 29 28 25 35 33 34 32 36 Labels of output orbitals: CR CR CR CR CR CR BD LP BD LP BD LP LP LP LP LP BD BD* BD* LP* Labels of output orbitals: BD* LP* LP* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ag 1 S Cor( 4S) 0.99927 -3.61599 2 Ag 1 S Val( 5S) 0.07638 -0.11439 3 Ag 1 S Ryd( 6S) 0.00047 0.59180 4 Ag 1 px Cor( 4p) 0.99987 -2.26053 5 Ag 1 px Val( 5p) 0.00178 0.01943 6 Ag 1 px Ryd( 6p) 0.00007 0.10916 7 Ag 1 py Cor( 4p) 0.99975 -2.26088 8 Ag 1 py Val( 5p) 0.00477 0.03337 9 Ag 1 py Ryd( 6p) 0.00010 0.15699 10 Ag 1 pz Cor( 4p) 0.99972 -2.25956 11 Ag 1 pz Val( 5p) 0.00618 0.05487 12 Ag 1 pz Ryd( 6p) 0.00006 0.20288 13 Ag 1 dxy Val( 4d) 0.99604 -0.34757 14 Ag 1 dxy Ryd( 5d) 0.00002 0.62288 15 Ag 1 dxz Val( 4d) 0.99324 -0.34602 16 Ag 1 dxz Ryd( 5d) 0.00004 0.66215 17 Ag 1 dyz Val( 4d) 0.98920 -0.34630 18 Ag 1 dyz Ryd( 5d) 0.00011 0.75888 19 Ag 1 dx2y2 Val( 4d) 0.99643 -0.34758 20 Ag 1 dx2y2 Ryd( 5d) 0.00001 0.60128 21 Ag 1 dz2 Val( 4d) 0.99602 -0.34604 22 Ag 1 dz2 Ryd( 5d) 0.00011 0.68850 23 C 2 S Cor( 1S) 0.99985 -10.23883 24 C 2 S Val( 2S) 0.77711 -0.46164 25 C 2 S Ryd( 3S) 0.01048 0.70517 26 C 2 px Val( 2p) 0.31719 -0.08958 27 C 2 px Ryd( 3p) 0.00277 0.33354 28 C 2 py Val( 2p) 0.36361 -0.06069 29 C 2 py Ryd( 3p) 0.00448 0.37371 30 C 2 pz Val( 2p) 0.26815 -0.14528 31 C 2 pz Ryd( 3p) 0.00037 0.36282 32 O 3 S Cor( 1S) 0.99994 -19.01565 33 O 3 S Val( 2S) 0.87584 -1.02263 34 O 3 S Ryd( 3S) 0.00161 1.59179 35 O 3 px Val( 2p) 0.77715 -0.38571 36 O 3 px Ryd( 3p) 0.00035 0.64550 37 O 3 py Val( 2p) 0.79454 -0.40277 38 O 3 py Ryd( 3p) 0.00045 0.63289 39 O 3 pz Val( 2p) 0.74616 -0.34998 40 O 3 pz Ryd( 3p) 0.00029 0.68574 [ 14 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ag 1 0.44034 17.99861 5.06004 0.00100 23.05966 C 2 0.25599 0.99985 1.72606 0.01809 2.74401 O 3 -0.19633 0.99994 3.19368 0.00271 4.19633 ======================================================================= * Total * 0.50000 19.99840 9.97979 0.02180 30.00000 Natural Population -------------------------------------------------------- Effective Core 14.00000 Core 5.99840 ( 99.9734% of 6) Valence 9.97979 ( 99.7979% of 10) Natural Minimal Basis 29.97820 ( 99.9273% of 30) Natural Rydberg Basis 0.02180 ( 0.0727% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 0.08)4d( 4.97)5p( 0.01) C 2 [core]2S( 0.78)2p( 0.95)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.88)2p( 2.32) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.0849 0.0101 2. C 0.0849 0.0000 0.5817 3. O 0.0101 0.5817 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 0.0951 2. C 0.6666 3. O 0.5919 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.1644 -0.0044 2. C 0.1644 0.0000 0.6775 3. O -0.0044 0.6775 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.1600 2. C 0.8419 3. O 0.6731 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.4936 -0.1540 2. C 0.4936 0.0000 1.4557 3. O -0.1540 1.4557 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 0.3396 2. C 1.9493 3. O 1.3017 NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 29.89200 0.10800 6 3 0 7 0 0 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 14.00000 Core 5.99839 ( 99.973% of 6) Valence Lewis 9.89361 ( 98.936% of 10) ================== ============================ Total Lewis 29.89200 ( 99.640% of 30) ----------------------------------------------------- Valence non-Lewis 0.10107 ( 0.337% of 30) Rydberg non-Lewis 0.00692 ( 0.023% of 30) ================== ============================ Total non-Lewis 0.10800 ( 0.360% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99996) BD ( 1) C 2 - O 3 ( 24.98%) 0.4998* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7738 -0.0158 0.6163 -0.0126 0.1448 -0.0030 ( 75.02%) 0.8661* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0029 0.6164 0.0023 0.1448 0.0005 2. (0.99922) BD ( 2) C 2 - O 3 ( 25.86%) 0.5085* C 2 s( 3.30%)p29.30( 96.70%) -0.0001 -0.1690 -0.0667 -0.3846 0.0335 0.2813 -0.0430 0.8585 0.0039 ( 74.14%) 0.8610* O 3 s( 10.16%)p 8.84( 89.84%) 0.0000 -0.3182 -0.0187 0.1336 -0.0092 -0.3703 0.0103 0.8621 0.0050 3. (0.99652) BD ( 3) C 2 - O 3 ( 29.01%) 0.5386* C 2 s( 22.78%)p 3.39( 77.22%) 0.0002 -0.4532 -0.1497 -0.3966 0.0485 0.6118 -0.0625 -0.4841 0.0067 ( 70.99%) 0.8426* O 3 s( 30.52%)p 2.28( 69.48%) 0.0000 -0.5515 -0.0339 0.4751 -0.0134 -0.4826 0.0170 -0.4855 -0.0005 4. (0.99926) CR ( 1)Ag 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0005 0.0000 -0.0008 0.0000 -0.0003 0.0000 0.0000 0.0000 5. (0.99987) 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 -0.0003 0.0000 0.0004 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99974) 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 0.0003 0.0000 -0.0002 0.0000 0.0006 0.0000 0.0003 0.0000 0.0001 0.0000 7. (0.99972) 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 -0.0002 0.0000 0.0003 0.0000 -0.0004 0.0000 -0.0001 0.0000 0.0000 0.0000 8. (0.99985) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0005 0.0000 0.0002 0.0000 -0.0003 0.0000 0.0002 0.0000 9. (0.99994) 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 10. (1.00000) LP ( 1)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0007 0.0000 0.0000 -0.0004 0.0001 0.0000 -0.0007 0.0000 0.0000 -0.0001 0.0001 0.1278 -0.0007 -0.2766 0.0017 -0.5146 0.0027 0.7650 -0.0029 -0.2390 0.0014 11. (1.00000) LP ( 2)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0027 -0.0002 0.0000 0.0009 0.0001 0.0000 -0.0008 -0.0002 0.0000 0.0001 0.0003 0.7807 -0.0029 0.5424 -0.0029 -0.1086 0.0006 -0.0934 0.0004 -0.2754 0.0018 12. (0.99906) LP ( 3)Ag 1 s( 0.46%)p 0.12( 0.06%)d99.99( 99.48%) 0.0002 0.0681 0.0018 0.0000 0.0077 -0.0007 0.0000 -0.0137 -0.0001 0.0001 0.0170 0.0041 -0.2196 0.0005 -0.0575 0.0001 0.3906 -0.0017 0.0008 -0.0001 -0.8892 0.0041 13. (0.99244) LP ( 4)Ag 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 -0.0003 0.0038 -0.0040 -0.0002 0.0030 -0.0032 0.0000 0.0007 -0.0008 -0.2488 0.0006 0.6344 -0.0018 0.3871 -0.0013 0.5910 -0.0009 0.1910 -0.0006 14. (0.98874) LP ( 5)Ag 1 s( 0.39%)p 0.21( 0.08%)d99.99( 99.52%) 0.0011 0.0626 0.0053 0.0005 0.0065 0.0037 -0.0007 -0.0137 -0.0051 0.0005 0.0237 0.0021 0.5134 -0.0008 -0.4715 0.0012 0.6448 -0.0015 0.2377 -0.0005 0.1926 -0.0005 15. (0.07909) LP*( 6)Ag 1 s( 86.02%)p 0.15( 12.96%)d 0.01( 1.02%) 0.0000 0.9258 -0.0557 0.0000 0.1277 -0.0051 0.0000 -0.2199 0.0115 0.0000 0.2536 -0.0216 -0.0215 -0.0019 0.0349 0.0087 -0.0713 -0.0162 -0.0166 -0.0032 0.0518 0.0114 16. (0.00123) LP*( 7)Ag 1 s( 19.45%)p 3.87( 75.21%)d 0.27( 5.34%) 0.0000 -0.2229 0.3806 0.0000 0.5192 0.1097 0.0000 -0.6649 -0.1502 0.0000 0.0550 0.0530 -0.0019 0.0446 0.0014 0.0357 -0.0023 -0.1146 -0.0008 -0.0066 0.0002 0.1922 17. (0.00037) LP*( 8)Ag 1 s( 3.06%)p22.68( 69.52%)d 8.94( 27.41%) 0.0000 0.1698 -0.0424 0.0000 0.2346 0.0054 0.0000 -0.1085 -0.0104 0.0000 -0.7925 0.0157 0.0023 0.0638 -0.0033 -0.2117 0.0043 0.3914 0.0014 0.0804 0.0011 -0.2560 18. (0.00006) LP*( 9)Ag 1 s( 29.43%)p 2.34( 68.94%)d 0.06( 1.63%) 19. (0.92554) LP ( 1) C 2 s( 75.88%)p 0.32( 24.12%) 0.0006 0.8706 -0.0283 -0.2908 -0.0154 0.3853 0.0218 -0.0856 -0.0105 20. (0.99213) LP ( 1) O 3 s( 59.45%)p 0.68( 40.55%) -0.0003 0.7707 -0.0231 0.3956 0.0072 -0.4988 -0.0088 0.0086 -0.0011 21. (0.00004) RY*( 1)Ag 1 s( 0.00%)p 1.00( 94.47%)d 0.06( 5.53%) 22. (0.00000) RY*( 2)Ag 1 s( 24.23%)p 3.09( 74.96%)d 0.03( 0.81%) 23. (0.00000) RY*( 3)Ag 1 s( 32.68%)p 2.06( 67.21%)d 0.00( 0.12%) 24. (0.00000) RY*( 4)Ag 1 s( 0.73%)p99.99( 99.26%)d 0.02( 0.01%) 25. (0.00000) RY*( 5)Ag 1 s( 0.04%)p20.86( 0.89%)d99.99( 99.07%) 26. (0.00000) RY*( 6)Ag 1 s( 0.40%)p18.13( 7.22%)d99.99( 92.38%) 27. (0.00000) RY*( 7)Ag 1 s( 1.54%)p10.58( 16.30%)d53.31( 82.16%) 28. (0.00000) RY*( 8)Ag 1 s( 0.04%)p99.69( 3.73%)d99.99( 96.23%) 29. (0.00000) RY*( 9)Ag 1 s( 1.52%)p 6.04( 9.20%)d58.67( 89.28%) 30. (0.00577) RY*( 1) C 2 s( 35.08%)p 1.85( 64.92%) 0.0000 -0.0896 0.5855 -0.0932 -0.4802 0.1176 0.6233 -0.0021 -0.0866 31. (0.00027) RY*( 2) C 2 s( 1.34%)p73.65( 98.66%) 0.0000 -0.0018 0.1157 -0.0212 -0.6391 -0.0036 -0.6569 -0.0059 -0.3823 32. (0.00026) RY*( 3) C 2 s( 13.92%)p 6.18( 86.08%) 0.0000 -0.0056 0.3731 -0.0151 0.5517 0.0308 -0.0376 -0.0090 -0.7441 33. (0.00007) RY*( 4) C 2 s( 47.69%)p 1.10( 52.31%) 34. (0.00040) RY*( 1) O 3 s( 5.36%)p17.66( 94.64%) 0.0000 -0.0174 0.2308 0.0107 0.4404 -0.0145 -0.3686 0.0044 -0.7850 35. (0.00006) RY*( 2) O 3 s( 2.86%)p33.93( 97.14%) 36. (0.00003) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*( 4) O 3 s( 91.64%)p 0.09( 8.36%) 38. (0.00732) BD*( 1) C 2 - O 3 ( 75.02%) 0.8661* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7738 -0.0158 0.6163 -0.0126 0.1448 -0.0030 ( 24.98%) -0.4998* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0029 0.6164 0.0023 0.1448 0.0005 39. (0.00970) BD*( 2) C 2 - O 3 ( 74.14%) 0.8610* C 2 s( 3.30%)p29.30( 96.70%) -0.0001 -0.1690 -0.0667 -0.3846 0.0335 0.2813 -0.0430 0.8585 0.0039 ( 25.86%) -0.5085* O 3 s( 10.16%)p 8.84( 89.84%) 0.0000 -0.3182 -0.0187 0.1336 -0.0092 -0.3703 0.0103 0.8621 0.0050 40. (0.00329) BD*( 3) C 2 - O 3 ( 70.99%) 0.8426* C 2 s( 22.78%)p 3.39( 77.22%) 0.0002 -0.4532 -0.1497 -0.3966 0.0485 0.6118 -0.0625 -0.4841 0.0067 ( 29.01%) -0.5386* O 3 s( 30.52%)p 2.28( 69.48%) 0.0000 -0.5515 -0.0339 0.4751 -0.0134 -0.4826 0.0170 -0.4855 -0.0005 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) C 2 - O 3 90.6 308.6 81.7 38.5 90.0 81.7 38.5 90.0 2. BD ( 2) C 2 - O 3 90.6 308.6 153.8 325.8 64.5 156.3 109.1 68.3 3. BD ( 3) C 2 - O 3 90.6 308.6 53.7 302.4 37.3 53.5 134.8 36.4 20. LP ( 1) O 3 -- -- 89.3 308.4 -- -- -- -- The molecular units found in the alpha and beta manifolds are inequivalent. For labelling purposes, the molecular units of the beta system will be used. Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol (Intermolecular threshold: 0.03 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 4. CR ( 1)Ag 1 / 15. LP*( 6)Ag 1 0.34 3.56 0.046 15. LP*( 6)Ag 1 / 17. LP*( 8)Ag 1 0.75 0.31 0.068 15. LP*( 6)Ag 1 / 18. LP*( 9)Ag 1 1.35 0.53 0.120 15. LP*( 6)Ag 1 / 22. RY*( 2)Ag 1 0.50 0.15 0.039 15. LP*( 6)Ag 1 / 23. RY*( 3)Ag 1 0.71 0.19 0.052 15. LP*( 6)Ag 1 / 24. RY*( 4)Ag 1 0.29 0.20 0.034 from unit 1 to unit 2 4. CR ( 1)Ag 1 / 30. RY*( 1) C 2 0.07 3.96 0.022 4. CR ( 1)Ag 1 / 33. RY*( 4) C 2 0.03 4.36 0.016 4. CR ( 1)Ag 1 / 39. BD*( 2) C 2 - O 3 0.33 3.73 0.045 4. CR ( 1)Ag 1 / 40. BD*( 3) C 2 - O 3 0.87 4.04 0.075 5. CR ( 2)Ag 1 / 38. BD*( 1) C 2 - O 3 0.05 2.23 0.013 5. CR ( 2)Ag 1 / 39. BD*( 2) C 2 - O 3 0.08 2.37 0.017 6. CR ( 3)Ag 1 / 38. BD*( 1) C 2 - O 3 0.03 2.23 0.010 6. CR ( 3)Ag 1 / 39. BD*( 2) C 2 - O 3 0.15 2.37 0.024 6. CR ( 3)Ag 1 / 40. BD*( 3) C 2 - O 3 0.07 2.69 0.017 7. CR ( 4)Ag 1 / 40. BD*( 3) C 2 - O 3 0.21 2.69 0.030 12. LP ( 3)Ag 1 / 30. RY*( 1) C 2 0.03 0.69 0.006 12. LP ( 3)Ag 1 / 33. RY*( 4) C 2 0.03 1.09 0.008 12. LP ( 3)Ag 1 / 39. BD*( 2) C 2 - O 3 0.12 0.46 0.010 12. LP ( 3)Ag 1 / 40. BD*( 3) C 2 - O 3 0.26 0.77 0.018 13. LP ( 4)Ag 1 / 38. BD*( 1) C 2 - O 3 1.27 0.31 0.025 14. LP ( 5)Ag 1 / 33. RY*( 4) C 2 0.03 1.09 0.007 14. LP ( 5)Ag 1 / 39. BD*( 2) C 2 - O 3 1.30 0.46 0.031 14. LP ( 5)Ag 1 / 40. BD*( 3) C 2 - O 3 0.07 0.77 0.009 15. LP*( 6)Ag 1 / 30. RY*( 1) C 2 0.05 0.40 0.019 15. LP*( 6)Ag 1 / 32. RY*( 3) C 2 0.04 0.39 0.018 15. LP*( 6)Ag 1 / 39. BD*( 2) C 2 - O 3 0.30 0.17 0.030 15. LP*( 6)Ag 1 / 40. BD*( 3) C 2 - O 3 0.17 0.48 0.039 from unit 2 to unit 1 2. BD ( 2) C 2 - O 3 / 15. LP*( 6)Ag 1 0.43 0.58 0.021 2. BD ( 2) C 2 - O 3 / 16. LP*( 7)Ag 1 0.25 0.77 0.018 3. BD ( 3) C 2 - O 3 / 16. LP*( 7)Ag 1 0.11 1.15 0.014 3. BD ( 3) C 2 - O 3 / 17. LP*( 8)Ag 1 0.12 1.27 0.016 8. CR ( 1) C 2 / 15. LP*( 6)Ag 1 0.83 10.18 0.121 8. CR ( 1) C 2 / 16. LP*( 7)Ag 1 0.03 10.37 0.022 9. CR ( 1) O 3 / 15. LP*( 6)Ag 1 0.04 18.96 0.035 19. LP ( 1) C 2 / 15. LP*( 6)Ag 1 20.54 0.43 0.119 19. LP ( 1) C 2 / 17. LP*( 8)Ag 1 0.45 0.74 0.024 19. LP ( 1) C 2 / 18. LP*( 9)Ag 1 0.66 0.96 0.033 19. LP ( 1) C 2 / 22. RY*( 2)Ag 1 0.13 0.58 0.011 19. LP ( 1) C 2 / 23. RY*( 3)Ag 1 0.22 0.62 0.015 19. LP ( 1) C 2 / 24. RY*( 4)Ag 1 0.08 0.63 0.010 20. LP ( 1) O 3 / 15. LP*( 6)Ag 1 0.28 0.72 0.019 20. LP ( 1) O 3 / 16. LP*( 7)Ag 1 0.06 0.91 0.010 within unit 2 3. BD ( 3) C 2 - O 3 / 30. RY*( 1) C 2 0.43 1.37 0.031 8. CR ( 1) C 2 / 35. RY*( 2) O 3 0.30 10.91 0.072 9. CR ( 1) O 3 / 30. RY*( 1) C 2 2.18 19.36 0.260 19. LP ( 1) C 2 / 34. RY*( 1) O 3 0.30 1.19 0.025 20. LP ( 1) O 3 / 30. RY*( 1) C 2 4.87 1.12 0.093 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Ag) 4. CR ( 1)Ag 1 0.99926 -3.61597 40(r),15(g),39(r),30(r) 33(r) 5. CR ( 2)Ag 1 0.99987 -2.26053 39(r),38(r) 6. CR ( 3)Ag 1 0.99974 -2.26087 39(r),40(r),38(r) 7. CR ( 4)Ag 1 0.99972 -2.25956 40(r) 10. LP ( 1)Ag 1 1.00000 -0.34578 11. LP ( 2)Ag 1 1.00000 -0.34580 12. LP ( 3)Ag 1 0.99906 -0.34701 40(r),39(r),30(r),33(r) 13. LP ( 4)Ag 1 0.99244 -0.34760 38(r) 14. LP ( 5)Ag 1 0.98874 -0.34828 39(r),40(r),33(r) 15. LP*( 6)Ag 1 0.07909 -0.05335 16. LP*( 7)Ag 1 0.00123 0.13553 17. LP*( 8)Ag 1 0.00037 0.25342 18. LP*( 9)Ag 1 0.00006 0.47920 21. RY*( 1)Ag 1 0.00004 0.11139 22. RY*( 2)Ag 1 0.00000 0.09691 23. RY*( 3)Ag 1 0.00000 0.13763 24. RY*( 4)Ag 1 0.00000 0.14635 25. RY*( 5)Ag 1 0.00000 0.61735 26. RY*( 6)Ag 1 0.00000 0.61296 27. RY*( 7)Ag 1 0.00000 0.62864 28. RY*( 8)Ag 1 0.00000 0.57929 29. RY*( 9)Ag 1 0.00000 0.64342 ------------------------------- Total Lewis 22.97884 ( 99.6495%) Valence non-Lewis 0.08076 ( 0.3502%) Rydberg non-Lewis 0.00005 ( 0.0002%) ------------------------------- Total unit 1 23.05966 (100.0000%) Charge unit 1 0.44034 Molecular unit 2 (CO) 1. BD ( 1) C 2 - O 3 0.99996 -0.46747 2. BD ( 2) C 2 - O 3 0.99922 -0.63370 15(r),16(r) 3. BD ( 3) C 2 - O 3 0.99652 -1.01853 30(g),17(r),16(r) 8. CR ( 1) C 2 0.99985 -10.23807 15(r),35(v),16(r) 9. CR ( 1) O 3 0.99994 -19.01647 30(v),15(r) 19. LP ( 1) C 2 0.92554 -0.48198 15(r),18(r),17(r),34(v) 23(r),22(r),24(r) 20. LP ( 1) O 3 0.99213 -0.77230 30(v),15(r),16(r) 30. RY*( 1) C 2 0.00577 0.34696 31. RY*( 2) C 2 0.00027 0.30328 32. RY*( 3) C 2 0.00026 0.33882 33. RY*( 4) C 2 0.00007 0.74155 34. RY*( 1) O 3 0.00040 0.70928 35. RY*( 2) O 3 0.00006 0.67448 36. RY*( 3) O 3 0.00003 0.67352 37. RY*( 4) O 3 0.00000 1.49445 38. BD*( 1) C 2 - O 3 0.00732 -0.03345 39. BD*( 2) C 2 - O 3 0.00970 0.11195 40. BD*( 3) C 2 - O 3 0.00329 0.42608 ------------------------------- Total Lewis 6.91316 ( 99.6084%) Valence non-Lewis 0.02031 ( 0.2927%) Rydberg non-Lewis 0.00687 ( 0.0990%) ------------------------------- Total unit 2 6.94034 (100.0000%) Charge unit 2 0.05966 Sorting of NBOs: 9 8 4 6 5 7 3 20 2 19 Sorting of NBOs: 1 14 13 12 11 10 15 38 22 21 Sorting of NBOs: 39 16 23 24 17 31 32 30 40 18 Sorting of NBOs: 28 26 25 27 29 36 35 34 33 37 Reordering of NBOs for storage: 9 8 4 6 5 7 3 20 2 19 Reordering of NBOs for storage: 1 14 13 12 11 10 15 38 39 16 Reordering of NBOs for storage: 17 40 18 22 21 23 24 31 32 30 Reordering of NBOs for storage: 28 26 25 27 29 36 35 34 33 37 Labels of output orbitals: CR CR CR CR CR CR BD LP BD LP BD LP LP LP LP LP LP* 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 10:21:52 2008, MaxMem= 1468006400 cpu: 8.8 (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\UB3LYP\LANL2DZ\C1Ag1O1(2)\ZNAMESKI\02-Jun-20 08\0\\#P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm\\Ag1CONBO \\0,2\Ag,-2.2720574563,1.2849900492,-1.0764246571\C,-1.502228006,-0.08 80034508,0.6532629631\O,-0.7673215377,-1.0081165984,0.641662694\\Versi on=IA64L-G03RevE.01\HF=-259.0448399\S2=0.75349\S2-1=0.\S2A=0.750004\RM SD=8.144e-09\RMSF=9.945e-05\Thermal=0.\Dipole=-0.1789898,0.2211097,0.0 156108\PG=CS [SG(C1Ag1O1)]\\@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 1 minutes 16.8 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 10:21:53 2008.