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/356762/Gau-6413.inp -scrdir=/scratch/batch/356762/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 6414. 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=Ag1CONBOm1.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 10:20:30 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ---------- Ag1CONBOm1 ---------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Ag 0 x1 y1 z1 C 0 x2 y2 z2 O 0 x3 y3 z3 Variables: x1 -2.19936 y1 1.15699 z1 -0.92015 x2 -1.52843 y2 -0.01828 z2 0.4965 x3 -0.81381 y3 -0.94985 z3 0.64215 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 107 12 16 AtmWgt= 106.9050900 12.0000000 15.9949146 NucSpn= 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= -0.1135700 0.0000000 0.0000000 Leave Link 101 at Mon Jun 2 10:20:32 2008, MaxMem= 1468006400 cpu: 0.6 (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 10:20:32 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.199361 1.156995 -0.920151 2 6 0 -1.528432 -0.018276 0.496504 3 8 0 -0.813814 -0.949849 0.642148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 1.959163 0.000000 3 O 2.966363 1.183097 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 222.9636091 3.4202061 3.3685336 Leave Link 202 at Mon Jun 2 10:20:34 2008, MaxMem= 1468006400 cpu: 0.7 (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 17 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 10:20:35 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 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 10:20:35 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 10:20:36 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= 1608.91104406244 Leave Link 401 at Mon Jun 2 10:20:36 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.775545806061 DIIS: error= 2.02D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.775545806061 IErMin= 1 ErrMin= 2.02D-01 ErrMax= 2.02D-01 EMaxC= 1.00D-01 BMatC= 4.32D-01 BMatP= 4.32D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.137 Goal= None Shift= 0.000 GapD= 0.137 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=4.23D-02 MaxDP=5.61D-01 OVMax= 6.89D-01 Cycle 2 Pass 1 IDiag 1: E= -258.838080389992 Delta-E= -0.062534583931 Rises=F Damp=T DIIS: error= 1.75D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.838080389992 IErMin= 2 ErrMin= 1.75D-01 ErrMax= 1.75D-01 EMaxC= 1.00D-01 BMatC= 2.79D-01 BMatP= 4.32D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.281D+01 0.381D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.25D-02 MaxDP=4.74D-01 DE=-6.25D-02 OVMax= 1.02D-01 Cycle 3 Pass 1 IDiag 1: E= -258.815408192511 Delta-E= 0.022672197480 Rises=F Damp=F DIIS: error= 6.11D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.838080389992 IErMin= 3 ErrMin= 6.11D-02 ErrMax= 6.11D-02 EMaxC= 1.00D-01 BMatC= 2.10D-01 BMatP= 2.79D-01 IDIUse=3 WtCom= 3.89D-01 WtEn= 6.11D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.258D+01-0.257D+01 0.989D+00 Coeff-En: 0.448D+00 0.204D-01 0.532D+00 Coeff: 0.128D+01-0.985D+00 0.709D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=2.42D-02 MaxDP=2.71D-01 DE= 2.27D-02 OVMax= 5.52D-01 Cycle 4 Pass 1 IDiag 1: E= -258.997454425958 Delta-E= -0.182046233447 Rises=F Damp=F DIIS: error= 2.93D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.997454425958 IErMin= 4 ErrMin= 2.93D-02 ErrMax= 2.93D-02 EMaxC= 1.00D-01 BMatC= 3.95D-02 BMatP= 2.10D-01 IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01 Coeff-Com: -0.142D+01 0.168D+01 0.568D-02 0.734D+00 Coeff-En: 0.000D+00 0.000D+00 0.251D+00 0.749D+00 Coeff: -0.101D+01 0.119D+01 0.776D-01 0.739D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.63D-02 MaxDP=1.47D-01 DE=-1.82D-01 OVMax= 4.65D-01 Cycle 5 Pass 1 IDiag 1: E= -258.997655785752 Delta-E= -0.000201359793 Rises=F Damp=F DIIS: error= 2.13D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.997655785752 IErMin= 5 ErrMin= 2.13D-02 ErrMax= 2.13D-02 EMaxC= 1.00D-01 BMatC= 3.74D-02 BMatP= 3.95D-02 IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01 Coeff-Com: -0.112D+01 0.126D+01-0.637D-01 0.599D+00 0.320D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.499D+00 0.501D+00 Coeff: -0.881D+00 0.995D+00-0.501D-01 0.578D+00 0.358D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=7.26D-03 MaxDP=4.51D-02 DE=-2.01D-04 OVMax= 1.57D-01 Cycle 6 Pass 1 IDiag 1: E= -259.061938847435 Delta-E= -0.064283061683 Rises=F Damp=F DIIS: error= 4.27D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.061938847435 IErMin= 6 ErrMin= 4.27D-03 ErrMax= 4.27D-03 EMaxC= 1.00D-01 BMatC= 1.15D-03 BMatP= 3.74D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.27D-02 Coeff-Com: -0.491D+00 0.558D+00-0.722D-01 0.237D+00 0.704D-01 0.697D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.331D-01 0.000D+00 0.967D+00 Coeff: -0.470D+00 0.534D+00-0.691D-01 0.228D+00 0.674D-01 0.709D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.00D-03 MaxDP=2.02D-02 DE=-6.43D-02 OVMax= 4.97D-02 Cycle 7 Pass 1 IDiag 1: E= -259.064229360035 Delta-E= -0.002290512600 Rises=F Damp=F DIIS: error= 2.02D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.064229360035 IErMin= 7 ErrMin= 2.02D-03 ErrMax= 2.02D-03 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 1.15D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: -0.112D+00 0.127D+00-0.189D-01 0.684D-01-0.188D-01 0.363D+00 Coeff-Com: 0.592D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.110D+00 0.124D+00-0.185D-01 0.670D-01-0.184D-01 0.355D+00 Coeff: 0.600D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.76D-04 MaxDP=3.96D-03 DE=-2.29D-03 OVMax= 4.43D-03 Cycle 8 Pass 1 IDiag 1: E= -259.064377464968 Delta-E= -0.000148104933 Rises=F Damp=F DIIS: error= 6.48D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.064377464968 IErMin= 8 ErrMin= 6.48D-04 ErrMax= 6.48D-04 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 1.54D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.48D-03 Coeff-Com: -0.430D-01 0.486D-01-0.351D-03 0.128D-01-0.149D-01-0.199D-01 Coeff-Com: 0.238D+00 0.779D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.427D-01 0.483D-01-0.349D-03 0.127D-01-0.148D-01-0.198D-01 Coeff: 0.236D+00 0.780D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=1.14D-03 DE=-1.48D-04 OVMax= 2.59D-03 Cycle 9 Pass 1 IDiag 1: E= -259.064393636668 Delta-E= -0.000016171700 Rises=F Damp=F DIIS: error= 2.95D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.064393636668 IErMin= 9 ErrMin= 2.95D-04 ErrMax= 2.95D-04 EMaxC= 1.00D-01 BMatC= 5.56D-06 BMatP= 1.82D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 Coeff-Com: -0.877D-02 0.989D-02 0.131D-02 0.421D-02-0.394D-02-0.569D-01 Coeff-Com: -0.494D-01 0.712D-02 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.874D-02 0.986D-02 0.131D-02 0.420D-02-0.393D-02-0.568D-01 Coeff: -0.493D-01 0.710D-02 0.110D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=1.13D-03 DE=-1.62D-05 OVMax= 2.32D-03 Cycle 10 Pass 1 IDiag 1: E= -259.064404884209 Delta-E= -0.000011247541 Rises=F Damp=F DIIS: error= 4.35D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.064404884209 IErMin=10 ErrMin= 4.35D-05 ErrMax= 4.35D-05 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 5.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-03 0.317D-03 0.320D-04 0.765D-03-0.298D-03-0.626D-02 Coeff-Com: -0.707D-02-0.450D-01 0.529D-01 0.100D+01 Coeff: -0.288D-03 0.317D-03 0.320D-04 0.765D-03-0.298D-03-0.626D-02 Coeff: -0.707D-02-0.450D-01 0.529D-01 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.24D-05 MaxDP=1.68D-04 DE=-1.12D-05 OVMax= 4.64D-04 Cycle 11 Pass 1 IDiag 1: E= -259.064405180692 Delta-E= -0.000000296484 Rises=F Damp=F DIIS: error= 5.23D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.064405180692 IErMin=11 ErrMin= 5.23D-06 ErrMax= 5.23D-06 EMaxC= 1.00D-01 BMatC= 1.93D-09 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-03 0.172D-03-0.442D-04 0.285D-03-0.288D-04-0.890D-03 Coeff-Com: -0.819D-03-0.100D-01-0.144D-01 0.338D+00 0.688D+00 Coeff: -0.155D-03 0.172D-03-0.442D-04 0.285D-03-0.288D-04-0.890D-03 Coeff: -0.819D-03-0.100D-01-0.144D-01 0.338D+00 0.688D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=2.03D-05 DE=-2.96D-07 OVMax= 5.61D-05 Cycle 12 Pass 1 IDiag 1: E= -259.064405184716 Delta-E= -0.000000004024 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.064405184716 IErMin=12 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 1.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-05-0.278D-05-0.551D-05 0.176D-04 0.199D-05 0.162D-03 Coeff-Com: -0.116D-04 0.946D-03-0.715D-02-0.262D-02 0.744D-01 0.934D+00 Coeff: 0.261D-05-0.278D-05-0.551D-05 0.176D-04 0.199D-05 0.162D-03 Coeff: -0.116D-04 0.946D-03-0.715D-02-0.262D-02 0.744D-01 0.934D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=7.65D-07 MaxDP=6.98D-06 DE=-4.02D-09 OVMax= 1.48D-05 Cycle 13 Pass 1 IDiag 1: E= -259.064405185097 Delta-E= -0.000000000381 Rises=F Damp=F DIIS: error= 7.04D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -259.064405185097 IErMin=13 ErrMin= 7.04D-08 ErrMax= 7.04D-08 EMaxC= 1.00D-01 BMatC= 2.38D-13 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-05 0.232D-05 0.381D-06-0.189D-05 0.132D-05 0.228D-04 Coeff-Com: 0.478D-04 0.196D-03-0.489D-03-0.415D-02-0.903D-02 0.604D-01 Coeff-Com: 0.953D+00 Coeff: -0.204D-05 0.232D-05 0.381D-06-0.189D-05 0.132D-05 0.228D-04 Coeff: 0.478D-04 0.196D-03-0.489D-03-0.415D-02-0.903D-02 0.604D-01 Coeff: 0.953D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.91D-08 MaxDP=5.61D-07 DE=-3.81D-10 OVMax= 1.02D-06 Cycle 14 Pass 1 IDiag 1: E= -259.064405185098 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.41D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -259.064405185098 IErMin=14 ErrMin= 1.41D-08 ErrMax= 1.41D-08 EMaxC= 1.00D-01 BMatC= 8.64D-15 BMatP= 2.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-06-0.219D-06-0.114D-07-0.370D-06-0.107D-06-0.137D-05 Coeff-Com: -0.377D-06-0.350D-04 0.695D-04 0.747D-03-0.152D-02-0.216D-01 Coeff-Com: -0.106D+00 0.113D+01 Coeff: 0.196D-06-0.219D-06-0.114D-07-0.370D-06-0.107D-06-0.137D-05 Coeff: -0.377D-06-0.350D-04 0.695D-04 0.747D-03-0.152D-02-0.216D-01 Coeff: -0.106D+00 0.113D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=2.09D-07 DE=-7.96D-13 OVMax= 3.60D-07 Cycle 15 Pass 1 IDiag 1: E= -259.064405185098 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.80D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -259.064405185098 IErMin=15 ErrMin= 4.80D-09 ErrMax= 4.80D-09 EMaxC= 1.00D-01 BMatC= 9.38D-16 BMatP= 8.64D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-06-0.132D-06-0.906D-08 0.358D-07-0.259D-07-0.379D-06 Coeff-Com: -0.137D-05-0.189D-05-0.475D-05 0.734D-04-0.721D-05-0.160D-03 Coeff-Com: -0.820D-02-0.407D-01 0.105D+01 Coeff: 0.116D-06-0.132D-06-0.906D-08 0.358D-07-0.259D-07-0.379D-06 Coeff: -0.137D-05-0.189D-05-0.475D-05 0.734D-04-0.721D-05-0.160D-03 Coeff: -0.820D-02-0.407D-01 0.105D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.66D-09 MaxDP=2.41D-08 DE= 5.68D-14 OVMax= 4.91D-08 SCF Done: E(RB+HF-LYP) = -259.064405185 A.U. after 15 cycles Convg = 0.2665D-08 -V/T = 2.5544 S**2 = 0.0000 KE= 1.666659814900D+02 PE=-7.440126532913D+02 EE= 2.389052684521D+02 Leave Link 502 at Mon Jun 2 10:20:38 2008, MaxMem= 1468006400 cpu: 5.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.04318 -10.12600 -3.43284 -2.07883 -2.06661 Alpha occ. eigenvalues -- -2.06382 -0.96229 -0.38852 -0.29356 -0.27457 Alpha occ. eigenvalues -- -0.25517 -0.15762 -0.15582 -0.14637 -0.14628 Alpha occ. eigenvalues -- -0.11316 0.03912 Alpha virt. eigenvalues -- 0.10784 0.11524 0.14414 0.15270 0.15972 Alpha virt. eigenvalues -- 0.23901 0.26964 0.27165 0.37433 0.47655 Alpha virt. eigenvalues -- 0.49148 0.64263 0.75152 0.75259 0.76086 Alpha virt. eigenvalues -- 0.81440 0.82710 0.89611 0.93252 0.94447 Alpha virt. eigenvalues -- 1.03517 1.85903 3.22861 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.04318 -10.12600 -3.43284 -2.07883 -2.06661 1 1 Ag 1S 0.00021 0.00155 0.99332 0.00520 0.00000 2 2S 0.00023 0.00210 -0.01234 -0.00548 0.00000 3 3S -0.00016 0.00065 0.00444 0.00079 0.00000 4 4PX -0.00002 0.00011 0.00120 -0.43243 0.77319 5 4PY 0.00003 -0.00019 -0.00323 0.68107 0.61585 6 4PZ 0.00000 0.00023 0.00730 -0.58811 0.14467 7 5PX -0.00014 0.00093 -0.00262 -0.00320 0.00411 8 5PY 0.00014 -0.00158 0.00450 0.00515 0.00327 9 5PZ 0.00017 0.00177 -0.00516 -0.00480 0.00077 10 6PX -0.00009 -0.00011 0.00068 0.00056 -0.00061 11 6PY 0.00013 0.00020 -0.00120 -0.00091 -0.00049 12 6PZ -0.00009 -0.00030 0.00146 0.00089 -0.00011 13 7D 0 -0.00002 -0.00004 -0.00010 -0.00244 0.00104 14 7D+1 0.00001 0.00000 0.00193 -0.00297 0.00329 15 7D-1 -0.00001 0.00001 -0.00277 0.00524 0.00231 16 7D+2 0.00000 0.00000 -0.00084 0.00132 0.00149 17 7D-2 0.00000 -0.00001 -0.00145 0.00185 -0.00096 18 8D 0 0.00010 0.00027 -0.00083 -0.00002 0.00016 19 8D+1 -0.00011 0.00020 -0.00159 -0.00071 0.00051 20 8D-1 0.00013 -0.00039 0.00269 0.00106 0.00032 21 8D+2 0.00005 -0.00009 0.00076 0.00033 0.00042 22 8D-2 0.00012 -0.00013 0.00129 0.00062 -0.00019 23 2 C 1S 0.00009 0.99767 -0.00071 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0.14977 0.00165 0.02341 0.01319 39 5PY 0.14852 -0.00510 0.01874 0.01081 0.02420 40 5PZ 0.00698 0.01204 0.09722 0.02328 -0.01867 31 32 33 34 35 31 5PZ 0.04596 32 3 O 1S 0.00396 2.11730 33 2S -0.01058 -0.25545 0.59306 34 3S -0.01169 -0.24222 0.51154 0.51055 35 4PX 0.02467 -0.01908 0.03247 0.14974 0.82261 36 4PY -0.01545 0.02546 -0.04363 -0.20065 -0.02497 37 4PZ 0.02695 -0.00637 0.01218 0.05373 -0.03142 38 5PX 0.01316 -0.02451 0.05668 0.07269 0.29668 39 5PY -0.00596 0.03273 -0.07581 -0.09912 0.05976 40 5PZ -0.00860 -0.00829 0.01972 0.03338 -0.03243 36 37 38 39 40 36 4PY 0.82514 37 4PZ 0.01304 0.90930 38 5PX 0.06031 -0.03478 0.12024 39 5PY 0.25711 0.02577 0.03662 0.09547 40 5PZ 0.02282 0.41445 -0.02274 0.01574 0.19967 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ag 1S 1.97604 2 2S 0.00441 0.57239 3 3S 0.00653 0.33528 0.45531 4 4PX 0.00000 0.00000 0.00000 1.99955 5 4PY 0.00000 0.00000 0.00000 0.00000 2.00632 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00157 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00070 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00014 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00044 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 -0.00096 0.00185 0.00000 0.00001 24 2S -0.00039 0.01490 -0.02216 -0.00026 -0.00089 25 3S -0.00140 -0.03793 -0.12915 -0.00122 -0.00443 26 4PX -0.00018 0.00034 -0.00204 0.00002 -0.00071 27 4PY -0.00043 0.00665 -0.00235 -0.00052 -0.00078 28 4PZ -0.00024 0.03034 0.01097 -0.00035 -0.00080 29 5PX -0.00008 -0.00728 -0.00669 0.00000 -0.00033 30 5PY 0.00028 -0.01007 -0.00988 -0.00023 0.00001 31 5PZ 0.00236 0.03043 0.02482 -0.00010 -0.00003 32 3 O 1S 0.00000 0.00002 -0.00019 0.00000 0.00000 33 2S 0.00000 -0.00039 0.00271 0.00000 0.00000 34 3S 0.00001 0.00022 0.01140 0.00001 0.00003 35 4PX 0.00000 0.00011 0.00051 0.00000 0.00000 36 4PY 0.00000 -0.00070 -0.00017 0.00000 0.00000 37 4PZ 0.00000 -0.00291 -0.00363 0.00000 0.00000 38 5PX 0.00002 0.00238 0.00281 0.00003 0.00004 39 5PY 0.00000 0.00038 0.00115 -0.00001 0.00010 40 5PZ -0.00012 -0.01314 -0.01330 -0.00006 -0.00018 6 7 8 9 10 6 4PZ 2.01836 7 5PX 0.00000 0.00300 8 5PY 0.00000 0.00000 0.00890 9 5PZ -0.00189 0.00000 0.00000 0.02813 10 6PX 0.00000 -0.00052 0.00000 0.00000 0.01153 11 6PY 0.00000 0.00000 0.00241 0.00000 0.00000 12 6PZ -0.00161 0.00000 0.00000 0.01934 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 -0.00031 -0.00100 -0.00167 -0.00006 24 2S -0.00158 0.00409 0.01285 0.01983 0.00057 25 3S -0.00895 0.00565 0.02266 0.05254 0.00724 26 4PX -0.00133 -0.00050 0.00162 0.00481 -0.00163 27 4PY -0.00296 0.00081 -0.00154 0.00996 0.00031 28 4PZ 0.00029 0.00065 0.00081 0.00007 -0.00052 29 5PX -0.00062 -0.00024 0.00078 0.00176 -0.00306 30 5PY -0.00117 0.00044 -0.00109 0.00252 0.00032 31 5PZ 0.00042 0.00000 -0.00135 0.00347 -0.00104 32 3 O 1S 0.00000 0.00002 0.00004 0.00001 -0.00003 33 2S 0.00000 -0.00030 -0.00067 -0.00030 0.00026 34 3S 0.00004 -0.00135 -0.00285 -0.00086 0.00065 35 4PX 0.00000 0.00000 -0.00024 -0.00096 0.00064 36 4PY 0.00000 0.00013 -0.00010 -0.00170 -0.00018 37 4PZ 0.00000 0.00021 0.00054 0.00012 0.00032 38 5PX 0.00010 -0.00003 -0.00067 -0.00167 0.00168 39 5PY 0.00011 -0.00004 -0.00020 -0.00259 -0.00028 40 5PZ -0.00011 0.00035 0.00125 0.00009 0.00122 11 12 13 14 15 11 6PY 0.04150 12 6PZ 0.00000 0.09453 13 7D 0 0.00000 0.00000 1.51750 14 7D+1 0.00000 0.00000 0.00000 1.46968 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.46103 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 0.17473 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.17065 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16620 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 -0.00026 -0.00060 0.00000 0.00000 -0.00001 24 2S 0.00249 0.00634 -0.00012 0.00015 0.00032 25 3S 0.02535 0.04839 -0.00302 -0.00080 -0.00493 26 4PX 0.00059 0.00094 -0.00031 0.00041 0.00130 27 4PY -0.00262 0.00145 0.00115 0.00274 -0.00038 28 4PZ -0.00175 0.00659 0.00000 0.00311 0.01023 29 5PX 0.00081 0.00151 0.00019 0.00196 0.00003 30 5PY -0.00407 0.00206 0.00134 0.00032 0.00005 31 5PZ -0.00355 0.01556 0.00034 0.00021 0.00073 32 3 O 1S -0.00004 0.00004 0.00000 0.00000 0.00000 33 2S 0.00026 -0.00073 0.00000 0.00000 0.00000 34 3S 0.00041 -0.00260 -0.00004 0.00003 0.00018 35 4PX -0.00044 -0.00052 0.00000 0.00001 0.00000 36 4PY 0.00027 -0.00063 0.00000 -0.00001 0.00001 37 4PZ 0.00097 -0.00123 0.00000 -0.00001 -0.00002 38 5PX -0.00110 -0.00138 0.00001 0.00028 -0.00011 39 5PY 0.00075 -0.00131 0.00001 -0.00049 0.00056 40 5PZ 0.00365 -0.00567 -0.00014 -0.00025 -0.00068 16 17 18 19 20 16 7D+2 1.48819 17 7D-2 0.00000 1.48645 18 8D 0 0.00000 0.00000 0.11240 19 8D+1 0.00000 0.00000 0.00000 0.11100 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.10656 21 8D+2 0.17575 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.17363 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00001 0.00007 -0.00009 -0.00017 24 2S 0.00005 0.00021 -0.00033 0.00099 0.00233 25 3S -0.00015 0.00035 -0.00448 -0.00180 -0.00891 26 4PX 0.00150 0.00015 -0.00056 0.00235 -0.00020 27 4PY 0.00017 0.00069 0.00043 0.00148 -0.00092 28 4PZ 0.00149 0.00373 0.00048 0.00201 0.00615 29 5PX 0.00066 0.00104 0.00039 0.00323 0.00001 30 5PY 0.00095 0.00001 0.00194 0.00033 0.00072 31 5PZ 0.00029 0.00052 0.00101 0.00006 0.00018 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 33 2S 0.00000 0.00000 -0.00005 0.00008 0.00030 34 3S 0.00001 -0.00004 -0.00035 0.00018 0.00138 35 4PX -0.00001 0.00000 0.00001 0.00029 0.00010 36 4PY 0.00000 -0.00001 0.00000 -0.00027 0.00074 37 4PZ 0.00000 -0.00001 -0.00010 -0.00026 -0.00071 38 5PX -0.00034 0.00016 0.00012 0.00055 -0.00013 39 5PY 0.00009 -0.00029 0.00005 -0.00137 0.00178 40 5PZ -0.00018 -0.00064 -0.00055 -0.00068 -0.00181 21 22 23 24 25 21 8D+2 0.11573 22 8D-2 0.00000 0.11325 23 2 C 1S -0.00002 -0.00010 2.09470 24 2S 0.00025 0.00094 -0.05006 0.50433 25 3S -0.00036 0.00009 -0.03793 0.33520 0.60809 26 4PX 0.00172 0.00117 0.00000 0.00000 0.00000 27 4PY 0.00122 0.00009 0.00000 0.00000 0.00000 28 4PZ 0.00140 0.00376 0.00000 0.00000 0.00000 29 5PX 0.00093 0.00175 0.00000 0.00000 0.00000 30 5PY 0.00158 0.00012 0.00000 0.00000 0.00000 31 5PZ 0.00036 0.00073 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00026 0.00176 33 2S 0.00002 0.00000 -0.00024 0.00220 -0.02236 34 3S 0.00004 -0.00035 0.00242 -0.04668 -0.06991 35 4PX -0.00025 0.00020 -0.00167 0.02555 -0.00902 36 4PY 0.00009 -0.00010 -0.00295 0.04464 -0.01046 37 4PZ -0.00018 -0.00062 -0.00015 0.00188 0.00286 38 5PX -0.00114 0.00033 -0.00070 0.00751 -0.01527 39 5PY -0.00004 -0.00054 -0.00148 0.01508 -0.01527 40 5PZ -0.00062 -0.00205 -0.00022 0.00185 0.00647 26 27 28 29 30 26 4PX 0.44232 27 4PY 0.00000 0.51782 28 4PZ 0.00000 0.00000 0.44406 29 5PX 0.02732 0.00000 0.00000 0.02668 30 5PY 0.00000 0.00845 0.00000 0.00000 0.02228 31 5PZ 0.00000 0.00000 0.06194 0.00000 0.00000 32 3 O 1S -0.00189 -0.00318 -0.00006 -0.00012 -0.00013 33 2S 0.02381 0.03984 0.00058 0.00266 0.00356 34 3S 0.00702 0.01083 -0.00044 0.01046 0.01579 35 4PX -0.00089 0.10893 0.00139 0.00914 0.00089 36 4PY 0.10872 0.02370 0.00365 0.00072 0.00584 37 4PZ 0.00125 0.00342 0.04899 -0.00044 -0.00046 38 5PX 0.01191 0.03868 -0.00007 0.01041 0.00286 39 5PY 0.03835 -0.00021 0.00099 0.00234 0.00795 40 5PZ -0.00028 0.00063 0.03595 -0.00079 -0.00082 31 32 33 34 35 31 5PZ 0.04596 32 3 O 1S 0.00004 2.11730 33 2S -0.00053 -0.06973 0.59306 34 3S -0.00089 -0.04438 0.40446 0.51055 35 4PX -0.00033 0.00000 0.00000 0.00000 0.82261 36 4PY -0.00027 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00478 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00045 0.00000 0.00000 0.00000 0.15012 39 5PY -0.00026 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00520 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.82514 37 4PZ 0.00000 0.90930 38 5PX 0.00000 0.00000 0.12024 39 5PY 0.13010 0.00000 0.00000 0.09547 40 5PZ 0.00000 0.20971 0.00000 0.00000 0.19967 Gross orbital populations: 1 1 1 Ag 1S 1.98679 2 2S 0.92447 3 3S 0.66377 4 4PX 1.99828 5 4PY 1.99860 6 4PZ 1.99912 7 5PX 0.01363 8 5PY 0.04284 9 5PZ 0.13100 10 6PX 0.01726 11 6PY 0.06519 12 6PZ 0.18048 13 7D 0 1.69163 14 7D+1 1.64800 15 7D-1 1.63451 16 7D+2 1.66845 17 7D-2 1.66594 18 8D 0 0.28522 19 8D+1 0.28873 20 8D-1 0.27359 21 8D+2 0.29649 22 8D-2 0.29230 23 2 C 1S 1.99842 24 2S 0.88183 25 3S 0.72886 26 4PX 0.66710 27 4PY 0.76357 28 4PZ 0.67541 29 5PX 0.08516 30 5PY 0.05269 31 5PZ 0.18020 32 3 O 1S 1.99921 33 2S 0.97850 34 3S 0.80539 35 4PX 1.10617 36 4PY 1.12621 37 4PZ 1.17362 38 5PX 0.32718 39 5PY 0.27086 40 5PZ 0.41332 Condensed to atoms (all electrons): 1 2 3 1 Ag 19.650547 0.153161 -0.037409 2 C 0.153161 5.396095 0.483984 3 O -0.037409 0.483984 7.753884 Mulliken atomic charges: 1 1 Ag -0.766299 2 C -0.033241 3 O -0.200460 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.766299 2 C -0.033241 3 O -0.200460 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 712.2172 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.8024 Y= -4.8797 Z= 5.6066 Tot= 12.3017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.6446 YY= -50.9725 ZZ= -54.0586 XY= 14.5116 XZ= -15.1717 YZ= 12.4471 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0860 YY= 4.5861 ZZ= 1.4999 XY= 14.5116 XZ= -15.1717 YZ= 12.4471 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 283.7346 YYY= -108.7086 ZZZ= 100.2482 XYY= 101.9922 XXY= -67.8442 XXZ= 64.7878 XZZ= 110.8324 YZZ= -51.6552 YYZ= 44.2320 XYZ= -28.1001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1183.5656 YYYY= -443.4069 ZZZZ= -413.5205 XXXY= 328.2195 XXXZ= -302.5886 YYYX= 278.5209 YYYZ= 181.8706 ZZZX= -257.2143 ZZZY= 183.1288 XXYY= -303.6506 XXZZ= -318.4939 YYZZ= -164.0903 XXYZ= 116.8067 YYXZ= -113.4310 ZZXY= 128.6694 N-N= 7.937699816420D+01 E-N=-7.440126533315D+02 KE= 1.666659814900D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.04318 29.12396 2 O -10.12600 15.96899 3 O -3.43284 1.75294 4 O -2.07883 2.77685 5 O -2.06661 2.78118 6 O -2.06382 2.78116 7 O -0.96229 2.82175 8 O -0.38852 2.39347 9 O -0.29356 2.09937 10 O -0.27457 1.93394 11 O -0.25517 2.02065 12 O -0.15762 3.30235 13 O -0.15582 3.32672 14 O -0.14637 3.37939 15 O -0.14628 3.37898 16 O -0.11316 2.70135 17 O 0.03912 0.78991 18 V 0.10784 0.97611 19 V 0.11524 0.82448 20 V 0.14414 0.69420 21 V 0.15270 0.96053 22 V 0.15972 0.41850 23 V 0.23901 0.44166 24 V 0.26964 0.64631 25 V 0.27165 0.56707 26 V 0.37433 1.29136 27 V 0.47655 1.48807 28 V 0.49148 1.34047 29 V 0.64263 2.04368 30 V 0.75152 2.07848 31 V 0.75259 2.03726 32 V 0.76086 2.06951 33 V 0.81440 2.34720 34 V 0.82710 2.86529 35 V 0.89611 2.77408 36 V 0.93252 2.47120 37 V 0.94447 3.14736 38 V 1.03517 2.55255 39 V 1.85903 4.06174 40 V 3.22861 1.69333 Total kinetic energy from orbitals= 1.666659814900D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:20:39 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Ag1CONBOm1 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ag 1 S Cor( 4S) 1.99842 -3.37962 2 Ag 1 S Val( 5S) 1.50496 0.00414 3 Ag 1 S Ryd( 6S) 0.00792 1.03302 4 Ag 1 px Cor( 4p) 1.99885 -2.06604 5 Ag 1 px Val( 5p) 0.01806 0.15933 6 Ag 1 px Ryd( 6p) 0.00114 0.28704 7 Ag 1 py Cor( 4p) 1.99792 -2.06698 8 Ag 1 py Val( 5p) 0.07551 0.17552 9 Ag 1 py Ryd( 6p) 0.00218 0.37562 10 Ag 1 pz Cor( 4p) 1.99804 -2.06251 11 Ag 1 pz Val( 5p) 0.21810 0.19041 12 Ag 1 pz Ryd( 6p) 0.00282 0.45540 13 Ag 1 dxy Val( 4d) 1.96534 -0.15201 14 Ag 1 dxy Ryd( 5d) 0.00008 0.86313 15 Ag 1 dxz Val( 4d) 1.94776 -0.14796 16 Ag 1 dxz Ryd( 5d) 0.00020 0.95666 17 Ag 1 dyz Val( 4d) 1.92959 -0.15041 18 Ag 1 dyz Ryd( 5d) 0.00031 1.23531 19 Ag 1 dx2y2 Val( 4d) 1.96940 -0.15197 20 Ag 1 dx2y2 Ryd( 5d) 0.00004 0.82009 21 Ag 1 dz2 Val( 4d) 1.98285 -0.14989 22 Ag 1 dz2 Ryd( 5d) 0.00015 0.98232 23 C 2 S Cor( 1S) 1.99977 -10.01100 24 C 2 S Val( 2S) 1.54463 -0.26294 25 C 2 S Ryd( 3S) 0.01953 1.07451 26 C 2 px Val( 2p) 0.69021 0.08236 27 C 2 px Ryd( 3p) 0.00642 0.57711 28 C 2 py Val( 2p) 0.74458 0.11141 29 C 2 py Ryd( 3p) 0.01066 0.73655 30 C 2 pz Val( 2p) 0.80661 0.01947 31 C 2 pz Ryd( 3p) 0.01560 0.78494 32 O 3 S Cor( 1S) 1.99987 -18.79932 33 O 3 S Val( 2S) 1.73177 -0.81372 34 O 3 S Ryd( 3S) 0.00292 1.84712 35 O 3 px Val( 2p) 1.56977 -0.18744 36 O 3 px Ryd( 3p) 0.00120 0.83318 37 O 3 py Val( 2p) 1.59831 -0.20719 38 O 3 py Ryd( 3p) 0.00132 0.81744 39 O 3 pz Val( 2p) 1.63390 -0.16294 40 O 3 pz Ryd( 3p) 0.00332 0.93166 [ 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 -0.61963 35.99323 11.61157 0.01483 47.61963 C 2 0.16200 1.99977 3.78602 0.05221 5.83800 O 3 -0.54237 1.99987 6.53375 0.00875 8.54237 ======================================================================= * Total * -1.00000 39.99286 21.93134 0.07580 62.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 11.99286 ( 99.9405% of 12) Valence 21.93134 ( 99.6879% of 22) Natural Minimal Basis 61.92420 ( 99.8777% of 62) Natural Rydberg Basis 0.07580 ( 0.1223% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 1.50)4d( 9.79)5p( 0.31)6S( 0.01)6p( 0.01) C 2 [core]2S( 1.54)2p( 2.24)3S( 0.02)3p( 0.03) O 3 [core]2S( 1.73)2p( 4.80)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.9395 0.2249 2. C 0.9395 0.0000 1.9876 3. O 0.2249 1.9876 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 1.1644 2. C 2.9271 3. O 2.2124 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.6420 -0.0228 2. C 0.6420 0.0000 1.2535 3. O -0.0228 1.2535 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.6191 2. C 1.8955 3. O 1.2307 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.8990 -0.3727 2. C 0.8990 0.0000 2.5274 3. O -0.3727 2.5274 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 0.5263 2. C 3.4264 3. O 2.1547 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 61.38301 0.61699 6 4 0 7 1 1 0.22 2(2) 1.90 61.03113 0.96887 6 5 0 6 1 1 0.00 3(3) 1.90 61.10804 0.89196 6 3 0 8 2 3 0.94 4(4) 1.90 59.84192 2.15808 6 2 0 9 4 4 1.99 5(5) 1.90 60.45376 1.54624 6 2 0 9 3 3 1.99 6(6) 1.90 60.45376 1.54624 6 2 0 9 3 3 1.99 7(7) 1.90 60.45376 1.54624 6 2 0 9 3 3 1.99 8(8) 1.90 60.45376 1.54624 6 2 0 9 3 3 1.99 9(9) 1.90 60.45376 1.54624 6 2 0 9 3 3 1.99 10(1) 1.80 61.27479 0.72521 6 3 0 8 1 3 0.94 11(2) 1.80 61.33079 0.66921 6 4 0 7 0 4 0.22 12(3) 1.80 60.70878 1.29122 6 4 0 7 3 4 0.94 13(4) 1.80 61.33079 0.66921 6 4 0 7 0 4 0.22 14(1) 1.70 61.27479 0.72521 6 3 0 8 1 3 0.94 15(2) 1.70 61.33079 0.66921 6 4 0 7 0 4 0.22 16(3) 1.70 60.70878 1.29122 6 4 0 7 2 4 0.94 17(4) 1.70 61.33079 0.66921 6 4 0 7 0 4 0.22 18(1) 1.60 61.38683 0.61317 6 3 0 8 0 2 0.22 19(2) 1.60 61.38683 0.61317 6 3 0 8 0 2 0.22 20(1) 1.50 60.43409 1.56591 6 1 0 10 0 3 0.99 21(2) 1.50 60.43409 1.56591 6 1 0 10 0 3 0.99 22(1) 1.60 61.38683 0.61317 6 3 0 8 0 2 0.22 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 4 low occupancy (<1.9990e) core orbitals found on Ag 1 -------------------------------------------------------- Effective Core 28.00000 Core 11.99283 ( 99.940% of 12) Valence Lewis 21.39400 ( 97.245% of 22) ================== ============================ Total Lewis 61.38683 ( 99.011% of 62) ----------------------------------------------------- Valence non-Lewis 0.57633 ( 0.930% of 62) Rydberg non-Lewis 0.03684 ( 0.059% of 62) ================== ============================ Total non-Lewis 0.61317 ( 0.989% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1)Ag 1 - C 2 ( 72.18%) 0.8496*Ag 1 s( 68.54%)p 0.14( 9.39%)d 0.32( 22.07%) 0.0001 0.8279 0.0006 0.0000 -0.0580 -0.0196 0.0000 0.1353 0.0284 0.0000 -0.2660 -0.0164 -0.2433 -0.0030 0.2190 0.0037 -0.3106 -0.0025 -0.1128 -0.0013 -0.0657 -0.0069 ( 27.82%) 0.5275* C 2 s( 0.86%)p99.99( 99.14%) 0.0000 0.0923 0.0080 0.0944 0.0162 0.1109 0.0093 -0.9767 -0.1262 2. (1.99973) BD ( 1) C 2 - O 3 ( 25.45%) 0.5045* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7737 -0.0235 0.6161 -0.0187 0.1447 -0.0044 ( 74.55%) 0.8634* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0002 0.6164 0.0002 0.1448 0.0000 3. (1.99659) BD ( 2) C 2 - O 3 ( 29.50%) 0.5431* C 2 s( 25.81%)p 2.87( 74.19%) -0.0002 -0.4851 -0.1510 -0.5293 0.0633 0.6704 -0.0847 -0.0247 0.0223 ( 70.50%) 0.8396* O 3 s( 43.14%)p 1.32( 56.86%) 0.0000 -0.6559 -0.0356 0.4396 -0.0192 -0.5900 0.0246 0.1619 -0.0020 4. (1.99842) 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 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0006 0.0000 5. (1.99883) 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 0.0008 0.0000 0.0005 0.0000 0.0007 0.0000 0.0002 0.0000 6. (1.99791) 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 0.0006 0.0000 0.0004 0.0000 0.0006 0.0000 0.0001 0.0000 7. (1.99804) 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 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0005 0.0000 8. (1.99976) 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. (1.99987) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0001 0.0000 10. (2.00000) LP ( 1)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0008 0.0001 0.0000 -0.0027 0.0016 0.0000 -0.0018 0.0012 0.0000 -0.0004 0.0002 -0.1396 -0.0002 -0.4581 0.0015 -0.4522 0.0011 0.7405 -0.0003 -0.1338 0.0003 11. (2.00000) LP ( 2)Ag 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 0.0000 0.0093 0.0011 0.0000 -0.0022 0.0009 0.0000 0.0030 -0.0011 0.0000 0.0005 -0.0015 -0.7583 0.0005 -0.4317 0.0008 0.3013 -0.0005 -0.1631 0.0000 0.3480 -0.0016 12. (1.99815) LP ( 3)Ag 1 s( 20.06%)p 0.01( 0.14%)d 3.98( 79.80%) 0.0000 0.4479 -0.0024 0.0000 -0.0050 -0.0039 0.0000 0.0132 0.0087 0.0000 -0.0299 -0.0160 0.3432 -0.0004 -0.3836 0.0016 0.6666 -0.0019 0.1930 -0.0005 -0.2268 -0.0004 13. (1.99221) LP ( 4)Ag 1 s( 2.40%)p 0.39( 0.93%)d40.36( 96.68%) -0.0007 0.1545 0.0095 0.0000 -0.0218 0.0030 0.0001 0.0463 -0.0011 -0.0005 -0.0807 -0.0111 0.4062 -0.0005 -0.1188 0.0017 -0.1148 -0.0018 0.0909 -0.0005 0.8753 -0.0010 14. (1.93589) LP ( 5)Ag 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 -0.0012 0.0053 -0.0133 -0.0010 0.0042 -0.0106 -0.0002 0.0010 -0.0025 -0.2503 -0.0008 0.6264 0.0017 0.3780 0.0009 0.6053 0.0023 0.1879 0.0005 15. (0.15980) LP*( 6)Ag 1 s( 11.92%)p 7.27( 86.69%)d 0.12( 1.39%) 0.0000 0.2829 -0.1979 0.0000 0.2527 -0.0288 0.0000 -0.4913 0.0583 0.0000 0.7406 -0.0942 -0.0253 0.0061 0.0426 -0.0051 -0.0854 0.0085 -0.0198 0.0029 0.0601 -0.0015 16. (0.00301) LP*( 7)Ag 1 s( 37.25%)p 1.52( 56.54%)d 0.17( 6.21%) 0.0000 0.0233 0.6099 0.0000 0.4394 0.0068 0.0000 -0.4842 -0.0616 0.0000 -0.2880 0.2260 -0.0025 0.1168 0.0007 -0.1176 -0.0031 0.1765 -0.0010 0.0586 0.0037 0.0039 17. (0.00072) LP*( 8)Ag 1 s( 44.81%)p 0.65( 28.96%)d 0.59( 26.23%) 0.0000 0.0659 0.6661 0.0000 -0.2217 0.1622 0.0000 0.1916 -0.1831 0.0000 0.3691 -0.0874 -0.0087 -0.0437 0.0122 0.2243 -0.0179 -0.3902 -0.0053 -0.0768 0.0005 0.2265 18. (1.85363) LP ( 1) C 2 s( 75.00%)p 0.33( 25.00%) -0.0004 0.8656 -0.0265 -0.3160 -0.0124 0.3756 0.0091 0.0901 0.0275 19. (1.97925) LP ( 1) O 3 s( 56.48%)p 0.77( 43.52%) -0.0003 0.7512 -0.0220 0.4036 0.0064 -0.5191 -0.0084 0.0527 0.0016 20. (1.64208) LP ( 2) O 3 s( 0.47%)p99.99( 99.53%) 0.0001 0.0685 0.0000 -0.2100 -0.0019 0.0348 0.0001 0.9746 0.0096 21. (0.00030) RY*( 1)Ag 1 s( 0.00%)p 1.00( 72.43%)d 0.38( 27.57%) 0.0000 0.0000 0.0000 0.0000 0.6512 0.0996 0.0000 0.5186 0.0792 0.0000 0.1218 0.0187 0.0003 0.1090 -0.0027 -0.3856 -0.0024 -0.2734 0.0013 -0.1592 -0.0009 -0.1223 22. (0.00022) RY*( 2)Ag 1 s( 1.49%)p55.64( 83.12%)d10.30( 15.38%) 0.0000 -0.0696 0.1005 0.0000 0.1601 -0.3083 0.0000 -0.1489 0.5281 0.0000 -0.2217 -0.6003 0.0026 -0.1133 -0.0055 0.2103 0.0098 -0.2999 0.0023 -0.0809 -0.0053 0.0119 23. (0.00010) RY*( 3)Ag 1 s( 8.08%)p 6.34( 51.17%)d 5.05( 40.76%) 24. (0.00001) RY*( 4)Ag 1 s( 0.03%)p99.99( 97.42%)d82.94( 2.55%) 25. (0.00000) RY*( 5)Ag 1 s( 0.14%)p25.02( 3.58%)d99.99( 96.28%) 26. (0.00001) RY*( 6)Ag 1 s( 1.75%)p14.04( 24.60%)d42.05( 73.65%) 27. (0.00001) RY*( 7)Ag 1 s( 3.38%)p13.85( 46.84%)d14.73( 49.78%) 28. (0.00000) RY*( 8)Ag 1 s( 0.03%)p92.78( 2.66%)d99.99( 97.32%) 29. (0.00000) RY*( 9)Ag 1 s( 0.12%)p99.99( 35.50%)d99.99( 64.39%) 30. (0.01995) RY*( 1) C 2 s( 19.56%)p 4.11( 80.44%) 0.0000 -0.0497 0.4395 -0.0889 -0.1686 0.0879 0.3930 0.1009 -0.7718 31. (0.01047) RY*( 2) C 2 s( 10.42%)p 8.59( 89.58%) 0.0000 -0.0659 0.3161 -0.0488 -0.5263 0.0794 0.5265 -0.0770 0.5718 32. (0.00099) RY*( 3) C 2 s( 68.35%)p 0.46( 31.65%) 0.0000 -0.0102 0.8267 -0.0418 0.3018 0.0564 -0.4255 -0.0165 0.1979 33. (0.00051) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0235 0.7737 0.0187 0.6161 0.0044 0.1447 34. (0.00362) RY*( 1) O 3 s( 1.91%)p51.26( 98.09%) 0.0000 -0.0069 0.1382 0.0042 0.3018 -0.0079 -0.1606 0.0114 -0.9294 35. (0.00036) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0002 0.7740 -0.0002 0.6164 0.0000 0.1448 36. (0.00021) RY*( 3) O 3 s( 30.84%)p 2.24( 69.16%) 0.0000 -0.0264 0.5547 0.0214 0.4353 -0.0281 -0.6247 0.0051 0.3324 37. (0.00008) RY*( 4) O 3 s( 67.15%)p 0.49( 32.85%) 38. (0.34136) BD*( 1)Ag 1 - C 2 ( 27.82%) 0.5275*Ag 1 s( 68.54%)p 0.14( 9.39%)d 0.32( 22.07%) -0.0001 -0.8279 -0.0006 0.0000 0.0580 0.0196 0.0000 -0.1353 -0.0284 0.0000 0.2660 0.0164 0.2433 0.0030 -0.2190 -0.0037 0.3106 0.0025 0.1128 0.0013 0.0657 0.0069 ( 72.18%) -0.8496* C 2 s( 0.86%)p99.99( 99.14%) 0.0000 -0.0923 -0.0080 -0.0944 -0.0162 -0.1109 -0.0093 0.9767 0.1262 39. (0.06386) BD*( 1) C 2 - O 3 ( 74.55%) 0.8634* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7737 -0.0235 0.6161 -0.0187 0.1447 -0.0044 ( 25.45%) -0.5045* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0002 0.6164 0.0002 0.1448 0.0000 40. (0.00757) BD*( 2) C 2 - O 3 ( 70.50%) 0.8396* C 2 s( 25.81%)p 2.87( 74.19%) -0.0002 -0.4851 -0.1510 -0.5293 0.0633 0.6704 -0.0847 -0.0247 0.0223 ( 29.50%) -0.5431* O 3 s( 43.14%)p 1.32( 56.86%) 0.0000 -0.6559 -0.0356 0.4396 -0.0192 -0.5900 0.0246 0.1619 -0.0020 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 -- -- -- 171.6 47.4 41.8 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 89.8 308.5 7.0 102.8 126.6 5.8 15. LP*( 6)Ag 1 -- -- 37.0 297.3 -- -- -- -- 18. LP ( 1) C 2 -- -- 76.9 130.5 -- -- -- -- 19. LP ( 1) O 3 -- -- 85.4 307.9 -- -- -- -- 20. LP ( 2) O 3 -- -- 12.3 170.6 -- -- -- -- 38. BD*( 1)Ag 1 - C 2 43.7 299.7 -- -- -- 171.6 47.4 41.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Ag 1 - C 2 / 15. LP*( 6)Ag 1 6.21 0.37 0.044 1. BD ( 1)Ag 1 - C 2 / 34. RY*( 1) O 3 2.29 1.07 0.044 1. BD ( 1)Ag 1 - C 2 / 38. BD*( 1)Ag 1 - C 2 7.12 0.22 0.038 3. BD ( 2) C 2 - O 3 / 15. LP*( 6)Ag 1 1.03 1.25 0.033 3. BD ( 2) C 2 - O 3 / 16. LP*( 7)Ag 1 0.93 1.98 0.038 3. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 0.84 1.70 0.034 3. BD ( 2) C 2 - O 3 / 31. RY*( 2) C 2 0.64 1.52 0.028 3. BD ( 2) C 2 - O 3 / 38. BD*( 1)Ag 1 - C 2 0.61 1.10 0.025 4. CR ( 1)Ag 1 / 15. LP*( 6)Ag 1 1.55 3.63 0.070 4. CR ( 1)Ag 1 / 22. RY*( 2)Ag 1 0.60 4.17 0.045 4. CR ( 1)Ag 1 / 40. BD*( 2) C 2 - O 3 2.24 4.13 0.086 5. CR ( 2)Ag 1 / 38. BD*( 1)Ag 1 - C 2 0.96 2.17 0.045 5. CR ( 2)Ag 1 / 39. BD*( 1) C 2 - O 3 0.50 2.22 0.030 6. CR ( 3)Ag 1 / 38. BD*( 1)Ag 1 - C 2 2.28 2.17 0.069 7. CR ( 4)Ag 1 / 38. BD*( 1)Ag 1 - C 2 1.43 2.16 0.055 7. CR ( 4)Ag 1 / 40. BD*( 2) C 2 - O 3 0.78 2.81 0.042 8. CR ( 1) C 2 / 15. LP*( 6)Ag 1 4.78 10.26 0.206 8. CR ( 1) C 2 / 36. RY*( 3) O 3 0.78 11.15 0.083 9. CR ( 1) O 3 / 30. RY*( 1) C 2 2.11 19.50 0.182 9. CR ( 1) O 3 / 31. RY*( 2) C 2 2.60 19.32 0.201 12. LP ( 3)Ag 1 / 30. RY*( 1) C 2 0.54 0.84 0.019 12. LP ( 3)Ag 1 / 32. RY*( 3) C 2 1.07 1.56 0.036 13. LP ( 4)Ag 1 / 40. BD*( 2) C 2 - O 3 2.89 0.89 0.045 14. LP ( 5)Ag 1 / 39. BD*( 1) C 2 - O 3 12.33 0.30 0.055 15. LP*( 6)Ag 1 / 16. LP*( 7)Ag 1 2.31 0.73 0.129 15. LP*( 6)Ag 1 / 17. LP*( 8)Ag 1 1.13 0.27 0.055 15. LP*( 6)Ag 1 / 22. RY*( 2)Ag 1 4.17 0.54 0.150 15. LP*( 6)Ag 1 / 23. RY*( 3)Ag 1 0.76 0.45 0.058 15. LP*( 6)Ag 1 / 30. RY*( 1) C 2 0.53 0.45 0.046 18. LP ( 1) C 2 / 15. LP*( 6)Ag 1 56.84 0.53 0.155 18. LP ( 1) C 2 / 16. LP*( 7)Ag 1 2.34 1.26 0.050 18. LP ( 1) C 2 / 22. RY*( 2)Ag 1 2.57 1.07 0.049 18. LP ( 1) C 2 / 38. BD*( 1)Ag 1 - C 2 1.79 0.38 0.024 19. LP ( 1) O 3 / 15. LP*( 6)Ag 1 1.52 0.81 0.033 19. LP ( 1) O 3 / 30. RY*( 1) C 2 5.30 1.26 0.073 19. LP ( 1) O 3 / 31. RY*( 2) C 2 5.72 1.08 0.070 19. LP ( 1) O 3 / 38. BD*( 1)Ag 1 - C 2 0.86 0.66 0.023 20. LP ( 2) O 3 / 30. RY*( 1) C 2 4.66 0.87 0.062 20. LP ( 2) O 3 / 31. RY*( 2) C 2 2.38 0.69 0.040 20. LP ( 2) O 3 / 34. RY*( 1) O 3 0.87 1.12 0.031 20. LP ( 2) O 3 / 38. BD*( 1)Ag 1 - C 2 104.98 0.26 0.149 20. LP ( 2) O 3 / 40. BD*( 2) C 2 - O 3 0.57 0.91 0.022 38. BD*( 1)Ag 1 - C 2 / 15. LP*( 6)Ag 1 6.17 0.15 0.054 38. BD*( 1)Ag 1 - C 2 / 16. LP*( 7)Ag 1 1.68 0.88 0.083 38. BD*( 1)Ag 1 - C 2 / 17. LP*( 8)Ag 1 2.10 0.42 0.064 38. BD*( 1)Ag 1 - C 2 / 22. RY*( 2)Ag 1 1.90 0.69 0.078 38. BD*( 1)Ag 1 - C 2 / 23. RY*( 3)Ag 1 0.66 0.60 0.043 38. BD*( 1)Ag 1 - C 2 / 27. RY*( 7)Ag 1 0.53 0.66 0.040 38. BD*( 1)Ag 1 - C 2 / 40. BD*( 2) C 2 - O 3 0.54 0.65 0.040 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COAg) 1. BD ( 1)Ag 1 - C 2 1.99648 -0.11708 38(g),15(g),34(v) 2. BD ( 1) C 2 - O 3 1.99973 -0.27002 3. BD ( 2) C 2 - O 3 1.99659 -0.99801 15(v),16(v),30(g),38(g) 31(g) 4. CR ( 1)Ag 1 1.99842 -3.37965 40(v),15(g),22(g) 5. CR ( 2)Ag 1 1.99883 -2.06605 38(g),39(v) 6. CR ( 3)Ag 1 1.99791 -2.06699 38(g) 7. CR ( 4)Ag 1 1.99804 -2.06252 38(g),40(v) 8. CR ( 1) C 2 1.99976 -10.01147 15(v),36(v) 9. CR ( 1) O 3 1.99987 -18.80021 31(v),30(v) 10. LP ( 1)Ag 1 2.00000 -0.14702 11. LP ( 2)Ag 1 2.00000 -0.14701 12. LP ( 3)Ag 1 1.99815 -0.13640 32(v),30(v) 13. LP ( 4)Ag 1 1.99221 -0.14624 40(v) 14. LP ( 5)Ag 1 1.93589 -0.15180 39(v) 15. LP*( 6)Ag 1 0.15980 0.24992 22(g),16(g),38(g),17(g) 23(g) 16. LP*( 7)Ag 1 0.00301 0.98111 17. LP*( 8)Ag 1 0.00072 0.52164 18. LP ( 1) C 2 1.85363 -0.27920 15(v),22(v),16(v),38(g) 19. LP ( 1) O 3 1.97925 -0.56172 31(v),30(v),15(r),38(v) 20. LP ( 2) O 3 1.64208 -0.16549 38(v),30(v),31(v),34(g) 40(g) 21. RY*( 1)Ag 1 0.00030 0.34300 22. RY*( 2)Ag 1 0.00022 0.79114 23. RY*( 3)Ag 1 0.00010 0.69620 24. RY*( 4)Ag 1 0.00001 0.27335 25. RY*( 5)Ag 1 0.00000 0.80337 26. RY*( 6)Ag 1 0.00001 0.70931 27. RY*( 7)Ag 1 0.00001 0.75474 28. RY*( 8)Ag 1 0.00000 0.77264 29. RY*( 9)Ag 1 0.00000 0.64021 30. RY*( 1) C 2 0.01995 0.70153 31. RY*( 2) C 2 0.01047 0.52141 32. RY*( 3) C 2 0.00099 1.42443 33. RY*( 4) C 2 0.00051 0.48223 34. RY*( 1) O 3 0.00362 0.95325 35. RY*( 2) O 3 0.00036 0.86124 36. RY*( 3) O 3 0.00021 1.14135 37. RY*( 4) O 3 0.00008 1.46870 38. BD*( 1)Ag 1 - C 2 0.34136 0.09946 15(g),17(g),22(g),16(g) 23(g),40(g),27(g) 39. BD*( 1) C 2 - O 3 0.06386 0.15262 40. BD*( 2) C 2 - O 3 0.00757 0.74583 ------------------------------- Total Lewis 61.38683 ( 99.0110%) Valence non-Lewis 0.57633 ( 0.9296%) Rydberg non-Lewis 0.03684 ( 0.0594%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 -1.00000 Sorting of NBOs: 9 8 4 6 5 7 3 19 18 2 Sorting of NBOs: 20 14 10 11 13 12 1 38 39 15 Sorting of NBOs: 24 21 33 31 17 29 23 30 26 40 Sorting of NBOs: 27 28 22 25 35 34 16 36 32 37 Reordering of NBOs for storage: 9 8 4 6 5 7 3 19 18 2 Reordering of NBOs for storage: 20 14 10 11 13 12 1 38 39 15 Reordering of NBOs for storage: 17 40 16 24 21 33 31 29 23 30 Reordering of NBOs for storage: 26 27 28 22 25 35 34 36 32 37 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* Leave Link 607 at Mon Jun 2 10:20:55 2008, MaxMem= 1468006400 cpu: 16.5 (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= 1142. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:20:56 2008, MaxMem= 1468006400 cpu: 1.4 (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 10:20:56 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 10:20:58 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.85655034D+00-1.91980302D+00 2.20579025D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.016258904 0.031454782 -0.046983104 2 6 -0.012939230 0.003826106 0.052877132 3 8 0.029198134 -0.035280889 -0.005894028 ------------------------------------------------------------------- Cartesian Forces: Max 0.052877132 RMS 0.030860318 Leave Link 716 at Mon Jun 2 10:20:59 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058408262 RMS 0.045032423 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=-1.96182818D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10194351 RMS(Int)= 0.03660483 Iteration 2 RMS(Cart)= 0.02782092 RMS(Int)= 0.00002048 Iteration 3 RMS(Cart)= 0.00002102 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 0.05841 0.00000 0.26350 0.26350 3.96578 R2 2.23573 0.04469 0.00000 0.03861 0.03861 2.27434 A1 2.44685 -0.02597 0.00000 -0.09634 -0.09634 2.35051 Item Value Threshold Converged? Maximum Force 0.058408 0.000450 NO RMS Force 0.045032 0.000300 NO Maximum Displacement 0.137213 0.001800 NO RMS Displacement 0.125546 0.001200 NO Predicted change in Energy=-1.059586D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:00 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 -2.221488 1.199563 -0.983086 2 6 0 -1.530774 -0.032391 0.569114 3 8 0 -0.789345 -0.978303 0.632473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.098600 0.000000 3 O 3.066621 1.203529 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 164.8761749 3.1570196 3.0977053 Leave Link 202 at Mon Jun 2 10:21:00 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 17 beta electrons nuclear repulsion energy 76.0801302040 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 10:21:01 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= 1131. 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 10:21:01 2008, MaxMem= 1468006400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:21:02 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1611.04568832159 Leave Link 401 at Mon Jun 2 10:21:02 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.749001143138 DIIS: error= 6.38D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.749001143138 IErMin= 1 ErrMin= 6.38D-02 ErrMax= 6.38D-02 EMaxC= 1.00D-01 BMatC= 2.94D-01 BMatP= 2.94D-01 IDIUse=3 WtCom= 3.62D-01 WtEn= 6.38D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.95D-02 MaxDP=4.36D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -258.815710756976 Delta-E= -0.066709613838 Rises=F Damp=F DIIS: error= 1.47D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.815710756976 IErMin= 1 ErrMin= 6.38D-02 ErrMax= 1.47D-01 EMaxC= 1.00D-01 BMatC= 3.39D-01 BMatP= 2.94D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=3.99D-02 MaxDP=5.68D-01 DE=-6.67D-02 OVMax= 6.19D-01 Cycle 3 Pass 1 IDiag 1: E= -258.449581892658 Delta-E= 0.366128864318 Rises=F Damp=F DIIS: error= 1.12D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.815710756976 IErMin= 1 ErrMin= 6.38D-02 ErrMax= 1.12D-01 EMaxC= 1.00D-01 BMatC= 6.23D-01 BMatP= 2.94D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.695D+00 0.305D+00 Coeff: 0.000D+00 0.695D+00 0.305D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.09D-02 MaxDP=1.93D-01 DE= 3.66D-01 OVMax= 3.60D-01 Cycle 4 Pass 1 IDiag 1: E= -259.063525913396 Delta-E= -0.613944020737 Rises=F Damp=F DIIS: error= 1.48D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.063525913396 IErMin= 4 ErrMin= 1.48D-02 ErrMax= 1.48D-02 EMaxC= 1.00D-01 BMatC= 1.30D-02 BMatP= 2.94D-01 IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01 Coeff-Com: 0.471D-02 0.123D+00 0.514D-01 0.821D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.401D-02 0.105D+00 0.438D-01 0.847D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=8.15D-03 MaxDP=1.02D-01 DE=-6.14D-01 OVMax= 1.70D-01 Cycle 5 Pass 1 IDiag 1: E= -259.038001984623 Delta-E= 0.025523928772 Rises=F Damp=F DIIS: error= 2.97D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -259.063525913396 IErMin= 4 ErrMin= 1.48D-02 ErrMax= 2.97D-02 EMaxC= 1.00D-01 BMatC= 3.73D-02 BMatP= 1.30D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.683D+00 0.317D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.683D+00 0.317D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=4.32D-03 MaxDP=6.28D-02 DE= 2.55D-02 OVMax= 9.41D-02 Cycle 6 Pass 1 IDiag 1: E= -259.076860958976 Delta-E= -0.038858974353 Rises=F Damp=F DIIS: error= 7.30D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.076860958976 IErMin= 6 ErrMin= 7.30D-03 ErrMax= 7.30D-03 EMaxC= 1.00D-01 BMatC= 1.50D-03 BMatP= 1.30D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.30D-02 Coeff-Com: 0.131D-02-0.437D-02 0.249D-02 0.342D+00 0.138D+00 0.520D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.790D-01 0.000D+00 0.921D+00 Coeff: 0.122D-02-0.405D-02 0.231D-02 0.323D+00 0.128D+00 0.549D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.56D-03 MaxDP=2.03D-02 DE=-3.89D-02 OVMax= 3.08D-02 Cycle 7 Pass 1 IDiag 1: E= -259.078584328713 Delta-E= -0.001723369737 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.078584328713 IErMin= 7 ErrMin= 1.20D-03 ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 4.28D-05 BMatP= 1.50D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: 0.115D-03-0.294D-03-0.192D-02 0.173D-01 0.176D-02 0.140D+00 Coeff-Com: 0.843D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.114D-03-0.290D-03-0.189D-02 0.171D-01 0.174D-02 0.139D+00 Coeff: 0.845D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.21D-04 MaxDP=1.76D-03 DE=-1.72D-03 OVMax= 3.85D-03 Cycle 8 Pass 1 IDiag 1: E= -259.078632629403 Delta-E= -0.000048300690 Rises=F Damp=F DIIS: error= 7.41D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.078632629403 IErMin= 8 ErrMin= 7.41D-05 ErrMax= 7.41D-05 EMaxC= 1.00D-01 BMatC= 3.65D-07 BMatP= 4.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.669D-04 0.877D-04-0.871D-03-0.802D-02-0.378D-02 0.215D-01 Coeff-Com: 0.282D+00 0.709D+00 Coeff: 0.669D-04 0.877D-04-0.871D-03-0.802D-02-0.378D-02 0.215D-01 Coeff: 0.282D+00 0.709D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.59D-05 MaxDP=3.47D-04 DE=-4.83D-05 OVMax= 1.10D-03 Cycle 9 Pass 1 IDiag 1: E= -259.078633667519 Delta-E= -0.000001038116 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.078633667519 IErMin= 9 ErrMin= 2.17D-05 ErrMax= 2.17D-05 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 3.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-04-0.602D-05 0.569D-05-0.243D-02-0.112D-02 0.238D-02 Coeff-Com: 0.305D-01 0.209D+00 0.761D+00 Coeff: -0.173D-04-0.602D-05 0.569D-05-0.243D-02-0.112D-02 0.238D-02 Coeff: 0.305D-01 0.209D+00 0.761D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=1.81D-04 DE=-1.04D-06 OVMax= 4.19D-04 Cycle 10 Pass 1 IDiag 1: E= -259.078633687664 Delta-E= -0.000000020145 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.078633687664 IErMin=10 ErrMin= 1.72D-05 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 2.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-05 0.119D-04-0.197D-05-0.561D-03 0.184D-03-0.578D-02 Coeff-Com: -0.251D-01 0.166D-01 0.487D+00 0.527D+00 Coeff: -0.121D-05 0.119D-04-0.197D-05-0.561D-03 0.184D-03-0.578D-02 Coeff: -0.251D-01 0.166D-01 0.487D+00 0.527D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.52D-06 MaxDP=5.42D-05 DE=-2.01D-08 OVMax= 1.48D-04 Cycle 11 Pass 1 IDiag 1: E= -259.078633724804 Delta-E= -0.000000037140 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.078633724804 IErMin=11 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 5.58D-11 BMatP= 1.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-06-0.550D-06 0.803D-05 0.134D-04 0.272D-05-0.193D-03 Coeff-Com: -0.219D-02-0.433D-02-0.551D-02-0.502D-01 0.106D+01 Coeff: -0.283D-06-0.550D-06 0.803D-05 0.134D-04 0.272D-05-0.193D-03 Coeff: -0.219D-02-0.433D-02-0.551D-02-0.502D-01 0.106D+01 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=1.37D-05 DE=-3.71D-08 OVMax= 2.36D-05 Cycle 12 Pass 1 IDiag 1: E= -259.078633725064 Delta-E= -0.000000000260 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.078633725064 IErMin=12 ErrMin= 2.55D-07 ErrMax= 2.55D-07 EMaxC= 1.00D-01 BMatC= 4.18D-12 BMatP= 5.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-07-0.207D-06-0.431D-06 0.147D-04-0.921D-05 0.197D-03 Coeff-Com: 0.901D-03 0.450D-03-0.238D-01-0.176D-01 0.728D-01 0.967D+00 Coeff: 0.200D-07-0.207D-06-0.431D-06 0.147D-04-0.921D-05 0.197D-03 Coeff: 0.901D-03 0.450D-03-0.238D-01-0.176D-01 0.728D-01 0.967D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=3.47D-06 DE=-2.60D-10 OVMax= 5.64D-06 Cycle 13 Pass 1 IDiag 1: E= -259.078633725078 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 8.52D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -259.078633725078 IErMin=13 ErrMin= 8.52D-08 ErrMax= 8.52D-08 EMaxC= 1.00D-01 BMatC= 2.68D-13 BMatP= 4.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-08-0.279D-07 0.539D-07 0.912D-06-0.111D-06 0.391D-05 Coeff-Com: -0.228D-04 0.206D-04 0.826D-03-0.334D-02-0.173D-02-0.359D-01 Coeff-Com: 0.104D+01 Coeff: -0.909D-08-0.279D-07 0.539D-07 0.912D-06-0.111D-06 0.391D-05 Coeff: -0.228D-04 0.206D-04 0.826D-03-0.334D-02-0.173D-02-0.359D-01 Coeff: 0.104D+01 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.91D-08 MaxDP=2.99D-07 DE=-1.47D-11 OVMax= 9.64D-07 Cycle 14 Pass 1 IDiag 1: E= -259.078633725079 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -259.078633725079 IErMin=14 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 6.48D-15 BMatP= 2.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-08 0.528D-08-0.287D-08-0.107D-06 0.229D-06-0.407D-05 Coeff-Com: -0.153D-04 0.576D-05 0.338D-03 0.632D-03-0.170D-02-0.207D-01 Coeff-Com: 0.314D-01 0.990D+00 Coeff: 0.178D-08 0.528D-08-0.287D-08-0.107D-06 0.229D-06-0.407D-05 Coeff: -0.153D-04 0.576D-05 0.338D-03 0.632D-03-0.170D-02-0.207D-01 Coeff: 0.314D-01 0.990D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.40D-09 MaxDP=5.68D-08 DE=-1.02D-12 OVMax= 1.63D-07 SCF Done: E(RB+HF-LYP) = -259.078633725 A.U. after 14 cycles Convg = 0.6398D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665696314066D+02 PE=-7.377775401678D+02 EE= 2.360491448321D+02 Leave Link 502 at Mon Jun 2 10:21:05 2008, MaxMem= 1468006400 cpu: 5.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1131. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:06 2008, MaxMem= 1468006400 cpu: 1.7 (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 10:21:06 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 10:21:08 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.82623313D+00-1.84208787D+00 2.03695868D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.006295825 0.013635815 -0.024289266 2 6 -0.000230855 -0.007514715 0.033175079 3 8 0.006526679 -0.006121100 -0.008885813 ------------------------------------------------------------------- Cartesian Forces: Max 0.033175079 RMS 0.015390020 Leave Link 716 at Mon Jun 2 10:21:09 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028043299 RMS 0.020948583 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= 1.34D+00 RLast= 2.83D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.13868 R2 -0.01751 1.16514 A1 0.05710 0.04194 0.21993 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.749 Quartic linear search produced a step of 1.49811. Iteration 1 RMS(Cart)= 0.11979776 RMS(Int)= 0.11224962 Iteration 2 RMS(Cart)= 0.08642886 RMS(Int)= 0.00018449 Iteration 3 RMS(Cart)= 0.00021936 RMS(Int)= 0.00000003 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96578 0.02804 0.39475 0.00000 0.39475 4.36053 R2 2.27434 0.00836 0.05784 0.00000 0.05784 2.33218 A1 2.35051 -0.02145 -0.14432 0.00000 -0.14432 2.20619 Item Value Threshold Converged? Maximum Force 0.028043 0.000450 NO RMS Force 0.020949 0.000300 NO Maximum Displacement 0.212961 0.001800 NO RMS Displacement 0.184215 0.001200 NO Predicted change in Energy=-3.608090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:09 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.250213 1.257295 -1.075298 2 6 0 -1.533470 -0.055477 0.681808 3 8 0 -0.757924 -1.012948 0.611991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.307491 0.000000 3 O 3.198105 1.234138 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 112.5528719 2.8399099 2.7700175 Leave Link 202 at Mon Jun 2 10:21:09 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 17 beta electrons nuclear repulsion energy 71.8760283461 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 10:21:10 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 10:21:10 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:21:10 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1613.74556133070 Leave Link 401 at Mon Jun 2 10:21:11 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.073552479652 DIIS: error= 1.36D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.073552479652 IErMin= 1 ErrMin= 1.36D-02 ErrMax= 1.36D-02 EMaxC= 1.00D-01 BMatC= 4.94D-03 BMatP= 4.94D-03 IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.24D-02 MaxDP=4.61D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -258.847982038219 Delta-E= 0.225570441432 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 8.66D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -259.073552479652 IErMin= 1 ErrMin= 1.36D-02 ErrMax= 8.66D-02 EMaxC= 1.00D+00 BMatC= 2.62D-01 BMatP= 4.94D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D+00 0.464D-02 Coeff: 0.995D+00 0.464D-02 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=4.43D-03 MaxDP=3.87D-02 DE= 2.26D-01 OVMax= 2.34D-01 Cycle 3 Pass 1 IDiag 1: E= -259.085800956276 Delta-E= -0.237818918057 Rises=F Damp=F DIIS: error= 2.31D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.085800956276 IErMin= 3 ErrMin= 2.31D-03 ErrMax= 2.31D-03 EMaxC= 1.00D+00 BMatC= 4.87D-04 BMatP= 4.94D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.740D-01-0.818D-02 0.934D+00 Coeff: 0.740D-01-0.818D-02 0.934D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=2.37D-03 MaxDP=2.90D-02 DE=-2.38D-01 OVMax= 6.70D-02 Cycle 4 Pass 1 IDiag 1: E= -259.083086668174 Delta-E= 0.002714288102 Rises=F Damp=F DIIS: error= 5.88D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -259.085800956276 IErMin= 3 ErrMin= 2.31D-03 ErrMax= 5.88D-03 EMaxC= 1.00D+00 BMatC= 1.85D-03 BMatP= 4.87D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-01-0.489D-02 0.704D+00 0.347D+00 Coeff: -0.469D-01-0.489D-02 0.704D+00 0.347D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.26D-03 MaxDP=2.51D-02 DE= 2.71D-03 OVMax= 6.77D-02 Cycle 5 Pass 1 IDiag 1: E= -259.086281486996 Delta-E= -0.003194818822 Rises=F Damp=F DIIS: error= 1.78D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.086281486996 IErMin= 5 ErrMin= 1.78D-03 ErrMax= 1.78D-03 EMaxC= 1.00D+00 BMatC= 1.32D-04 BMatP= 4.87D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-01 0.155D-02 0.313D+00 0.247D+00 0.467D+00 Coeff: -0.285D-01 0.155D-02 0.313D+00 0.247D+00 0.467D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.05D-04 MaxDP=4.56D-03 DE=-3.19D-03 OVMax= 1.06D-02 Cycle 6 Pass 1 IDiag 1: E= -259.086482174643 Delta-E= -0.000200687647 Rises=F Damp=F DIIS: error= 7.45D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.086482174643 IErMin= 6 ErrMin= 7.45D-04 ErrMax= 7.45D-04 EMaxC= 1.00D+00 BMatC= 2.46D-05 BMatP= 1.32D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.157D-02 0.102D+00 0.137D+00 0.352D+00 0.418D+00 Coeff: -0.111D-01 0.157D-02 0.102D+00 0.137D+00 0.352D+00 0.418D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=2.50D-03 DE=-2.01D-04 OVMax= 5.53D-03 Cycle 7 Pass 1 IDiag 1: E= -259.086513661721 Delta-E= -0.000031487078 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.086513661721 IErMin= 7 ErrMin= 1.34D-04 ErrMax= 1.34D-04 EMaxC= 1.00D+00 BMatC= 6.09D-07 BMatP= 2.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-03-0.264D-03-0.514D-02 0.667D-02 0.618D-01 0.133D+00 Coeff-Com: 0.804D+00 Coeff: -0.274D-03-0.264D-03-0.514D-02 0.667D-02 0.618D-01 0.133D+00 Coeff: 0.804D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.17D-05 MaxDP=5.26D-04 DE=-3.15D-05 OVMax= 1.19D-03 Cycle 8 Pass 1 IDiag 1: E= -259.086515144623 Delta-E= -0.000001482901 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.086515144623 IErMin= 8 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D+00 BMatC= 9.90D-09 BMatP= 6.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-03 0.223D-04-0.430D-02-0.407D-02 0.211D-02 0.346D-02 Coeff-Com: 0.853D-01 0.917D+00 Coeff: 0.345D-03 0.223D-04-0.430D-02-0.407D-02 0.211D-02 0.346D-02 Coeff: 0.853D-01 0.917D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.78D-06 MaxDP=4.08D-05 DE=-1.48D-06 OVMax= 1.52D-04 Cycle 9 Pass 1 IDiag 1: E= -259.086515164090 Delta-E= -0.000000019467 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.086515164090 IErMin= 9 ErrMin= 2.83D-06 ErrMax= 2.83D-06 EMaxC= 1.00D+00 BMatC= 3.95D-10 BMatP= 9.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-04-0.585D-06-0.437D-03-0.442D-03-0.188D-02-0.296D-02 Coeff-Com: -0.148D-01 0.130D+00 0.891D+00 Coeff: 0.432D-04-0.585D-06-0.437D-03-0.442D-03-0.188D-02-0.296D-02 Coeff: -0.148D-01 0.130D+00 0.891D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=7.32D-06 DE=-1.95D-08 OVMax= 1.93D-05 Cycle 10 Pass 1 IDiag 1: E= -259.086515164819 Delta-E= -0.000000000729 Rises=F Damp=F DIIS: error= 8.12D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.086515164819 IErMin=10 ErrMin= 8.12D-08 ErrMax= 8.12D-08 EMaxC= 1.00D+00 BMatC= 4.37D-13 BMatP= 3.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.920D-06 0.671D-07 0.311D-04 0.228D-04-0.770D-04-0.152D-03 Coeff-Com: -0.977D-03-0.870D-02 0.105D-01 0.999D+00 Coeff: -0.920D-06 0.671D-07 0.311D-04 0.228D-04-0.770D-04-0.152D-03 Coeff: -0.977D-03-0.870D-02 0.105D-01 0.999D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.23D-06 DE=-7.29D-10 OVMax= 2.88D-06 Cycle 11 Pass 1 IDiag 1: E= -259.086515164821 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.16D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.086515164821 IErMin=11 ErrMin= 7.16D-08 ErrMax= 7.16D-08 EMaxC= 1.00D+00 BMatC= 2.14D-13 BMatP= 4.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-05 0.315D-07 0.153D-04 0.166D-04 0.730D-05 0.450D-04 Coeff-Com: 0.300D-03-0.557D-02-0.200D-01 0.167D+00 0.858D+00 Coeff: -0.132D-05 0.315D-07 0.153D-04 0.166D-04 0.730D-05 0.450D-04 Coeff: 0.300D-03-0.557D-02-0.200D-01 0.167D+00 0.858D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=2.62D-07 DE=-1.88D-12 OVMax= 7.04D-07 Cycle 12 Pass 1 IDiag 1: E= -259.086515164822 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.37D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.086515164822 IErMin=12 ErrMin= 9.37D-09 ErrMax= 9.37D-09 EMaxC= 1.00D+00 BMatC= 3.20D-15 BMatP= 2.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-06-0.177D-07 0.551D-06 0.880D-06 0.229D-05 0.120D-04 Coeff-Com: 0.133D-03-0.307D-03-0.335D-02-0.279D-01 0.183D+00 0.849D+00 Coeff: -0.115D-06-0.177D-07 0.551D-06 0.880D-06 0.229D-05 0.120D-04 Coeff: 0.133D-03-0.307D-03-0.335D-02-0.279D-01 0.183D+00 0.849D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.61D-09 MaxDP=6.56D-08 DE=-8.53D-13 OVMax= 2.15D-07 SCF Done: E(RB+HF-LYP) = -259.086515165 A.U. after 12 cycles Convg = 0.6614D-08 -V/T = 2.5564 S**2 = 0.0000 KE= 1.664679522116D+02 PE=-7.297430609412D+02 EE= 2.323125652186D+02 Leave Link 502 at Mon Jun 2 10:21:13 2008, MaxMem= 1468006400 cpu: 4.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1115. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:14 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 10:21:14 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 10:21:16 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.78974414D+00-1.74795634D+00 1.83136954D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000595342 0.002514787 -0.007337525 2 6 0.024154917 -0.032837932 0.010534188 3 8 -0.023559575 0.030323145 -0.003196663 ------------------------------------------------------------------- Cartesian Forces: Max 0.032837932 RMS 0.019200816 Leave Link 716 at Mon Jun 2 10:21:16 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038139644 RMS 0.023575514 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 0.08064 R2 -0.05007 1.20847 A1 0.05606 0.02519 0.22416 Eigenvalues --- 0.05865 0.24341 1.21121 RFO step: Lambda=-3.03809705D-03. Quartic linear search produced a step of 0.33986. Iteration 1 RMS(Cart)= 0.09901893 RMS(Int)= 0.00497932 Iteration 2 RMS(Cart)= 0.00411341 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36053 0.00720 0.13416 0.06073 0.19489 4.55541 R2 2.33218 -0.03814 0.01966 -0.04034 -0.02068 2.31150 A1 2.20619 -0.01269 -0.04905 -0.05915 -0.10820 2.09799 Item Value Threshold Converged? Maximum Force 0.038140 0.000450 NO RMS Force 0.023576 0.000300 NO Maximum Displacement 0.135172 0.001800 NO RMS Displacement 0.099068 0.001200 NO Predicted change in Energy=-1.386314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:17 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 -2.251915 1.268651 -1.114545 2 6 0 -1.531839 -0.074327 0.753338 3 8 0 -0.757853 -1.005454 0.579708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.410620 0.000000 3 O 3.205350 1.223192 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 93.2227503 2.7737303 2.6935860 Leave Link 202 at Mon Jun 2 10:21:17 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 17 beta electrons nuclear repulsion energy 70.8848985704 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 10:21:17 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= 1114. 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 10:21:18 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:21:18 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1614.60944449097 Leave Link 401 at Mon Jun 2 10:21:19 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.083230489461 DIIS: error= 7.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.083230489461 IErMin= 1 ErrMin= 7.27D-03 ErrMax= 7.27D-03 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 2.19D-03 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 GapD= 0.088 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.76D-03 MaxDP=2.91D-02 OVMax= 3.96D-02 Cycle 2 Pass 1 IDiag 1: E= -259.086005371278 Delta-E= -0.002774881817 Rises=F Damp=T DIIS: error= 3.96D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.086005371278 IErMin= 2 ErrMin= 3.96D-03 ErrMax= 3.96D-03 EMaxC= 1.00D-01 BMatC= 6.52D-04 BMatP= 2.19D-03 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.96D-02 Coeff-Com: -0.101D+01 0.201D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.970D+00 0.197D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.62D-03 MaxDP=1.68D-02 DE=-2.77D-03 OVMax= 9.21D-03 Cycle 3 Pass 1 IDiag 1: E= -259.088660204327 Delta-E= -0.002654833049 Rises=F Damp=F DIIS: error= 3.54D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.088660204327 IErMin= 3 ErrMin= 3.54D-03 ErrMax= 3.54D-03 EMaxC= 1.00D-01 BMatC= 5.09D-04 BMatP= 6.52D-04 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.54D-02 Coeff-Com: -0.774D+00 0.143D+01 0.340D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.746D+00 0.138D+01 0.364D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.24D-04 MaxDP=6.11D-03 DE=-2.65D-03 OVMax= 8.86D-03 Cycle 4 Pass 1 IDiag 1: E= -259.089051298573 Delta-E= -0.000391094246 Rises=F Damp=F DIIS: error= 8.76D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.089051298573 IErMin= 4 ErrMin= 8.76D-04 ErrMax= 8.76D-04 EMaxC= 1.00D-01 BMatC= 3.34D-05 BMatP= 5.09D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.76D-03 Coeff-Com: -0.309D+00 0.568D+00 0.239D+00 0.501D+00 Coeff-En: 0.000D+00 0.000D+00 0.698D-01 0.930D+00 Coeff: -0.306D+00 0.564D+00 0.237D+00 0.505D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=1.74D-03 DE=-3.91D-04 OVMax= 3.05D-03 Cycle 5 Pass 1 IDiag 1: E= -259.089078222942 Delta-E= -0.000026924369 Rises=F Damp=F DIIS: error= 2.81D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.089078222942 IErMin= 5 ErrMin= 2.81D-04 ErrMax= 2.81D-04 EMaxC= 1.00D-01 BMatC= 3.35D-06 BMatP= 3.34D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 Coeff-Com: -0.794D-01 0.143D+00 0.103D+00 0.339D+00 0.494D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.891D-01 0.911D+00 Coeff: -0.792D-01 0.143D+00 0.102D+00 0.338D+00 0.496D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=8.73D-05 MaxDP=8.94D-04 DE=-2.69D-05 OVMax= 2.39D-03 Cycle 6 Pass 1 IDiag 1: E= -259.089081620415 Delta-E= -0.000003397473 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.089081620415 IErMin= 6 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 4.96D-07 BMatP= 3.35D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.122D-01 0.210D-01 0.381D-01 0.167D+00 0.339D+00 0.447D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.223D+00 0.777D+00 Coeff: -0.122D-01 0.209D-01 0.381D-01 0.167D+00 0.338D+00 0.448D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.20D-05 MaxDP=4.64D-04 DE=-3.40D-06 OVMax= 1.29D-03 Cycle 7 Pass 1 IDiag 1: E= -259.089082643965 Delta-E= -0.000001023550 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.089082643965 IErMin= 7 ErrMin= 3.08D-05 ErrMax= 3.08D-05 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 4.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-02-0.109D-01 0.415D-02 0.407D-01 0.946D-01 0.253D+00 Coeff-Com: 0.612D+00 Coeff: 0.565D-02-0.109D-01 0.415D-02 0.407D-01 0.946D-01 0.253D+00 Coeff: 0.612D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=8.12D-05 DE=-1.02D-06 OVMax= 3.20D-04 Cycle 8 Pass 1 IDiag 1: E= -259.089082725102 Delta-E= -0.000000081137 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.089082725102 IErMin= 8 ErrMin= 2.05D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 3.72D-10 BMatP= 3.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.493D-02-0.251D-02-0.536D-02-0.962D-02 0.161D-01 Coeff-Com: 0.134D+00 0.870D+00 Coeff: 0.268D-02-0.493D-02-0.251D-02-0.536D-02-0.962D-02 0.161D-01 Coeff: 0.134D+00 0.870D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=1.43D-05 DE=-8.11D-08 OVMax= 4.44D-05 Cycle 9 Pass 1 IDiag 1: E= -259.089082726381 Delta-E= -0.000000001279 Rises=F Damp=F DIIS: error= 3.93D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.089082726381 IErMin= 9 ErrMin= 3.93D-07 ErrMax= 3.93D-07 EMaxC= 1.00D-01 BMatC= 9.61D-12 BMatP= 3.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.417D-03-0.755D-03-0.551D-03-0.157D-02-0.388D-02-0.153D-02 Coeff-Com: 0.115D-01 0.174D+00 0.822D+00 Coeff: 0.417D-03-0.755D-03-0.551D-03-0.157D-02-0.388D-02-0.153D-02 Coeff: 0.115D-01 0.174D+00 0.822D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=1.71D-06 DE=-1.28D-09 OVMax= 3.57D-06 Cycle 10 Pass 1 IDiag 1: E= -259.089082726407 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 5.80D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.089082726407 IErMin=10 ErrMin= 5.80D-08 ErrMax= 5.80D-08 EMaxC= 1.00D-01 BMatC= 2.00D-13 BMatP= 9.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-04 0.801D-04 0.596D-04 0.101D-03 0.334D-03-0.113D-03 Coeff-Com: -0.363D-02-0.155D-01-0.116D-01 0.103D+01 Coeff: -0.435D-04 0.801D-04 0.596D-04 0.101D-03 0.334D-03-0.113D-03 Coeff: -0.363D-02-0.155D-01-0.116D-01 0.103D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.30D-08 MaxDP=3.70D-07 DE=-2.57D-11 OVMax= 7.21D-07 Cycle 11 Pass 1 IDiag 1: E= -259.089082726407 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.05D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.089082726407 IErMin=11 ErrMin= 1.05D-08 ErrMax= 1.05D-08 EMaxC= 1.00D-01 BMatC= 4.65D-15 BMatP= 2.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-05 0.978D-05 0.479D-05 0.193D-04 0.453D-04-0.313D-05 Coeff-Com: -0.274D-03-0.194D-02-0.122D-01 0.109D-01 0.100D+01 Coeff: -0.538D-05 0.978D-05 0.479D-05 0.193D-04 0.453D-04-0.313D-05 Coeff: -0.274D-03-0.194D-02-0.122D-01 0.109D-01 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.61D-09 MaxDP=5.90D-08 DE=-4.55D-13 OVMax= 1.29D-07 SCF Done: E(RB+HF-LYP) = -259.089082726 A.U. after 11 cycles Convg = 0.5610D-08 -V/T = 2.5561 S**2 = 0.0000 KE= 1.665019020138D+02 PE=-7.278994611003D+02 EE= 2.314235777897D+02 Leave Link 502 at Mon Jun 2 10:21:20 2008, MaxMem= 1468006400 cpu: 4.3 (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= 1114. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:21 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 10:21:21 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 10:21:23 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.83196740D+00-1.79892354D+00 1.82261985D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000539903 0.001499526 -0.003222949 2 6 0.017357088 -0.022106226 0.000995149 3 8 -0.016817184 0.020606700 0.002227801 ------------------------------------------------------------------- Cartesian Forces: Max 0.022106226 RMS 0.012979849 Leave Link 716 at Mon Jun 2 10:21:23 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026632029 RMS 0.015655295 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 3 4 Trust test= 1.85D+00 RLast= 2.24D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.06156 R2 0.01976 0.95458 A1 0.07281 -0.04054 0.22177 Eigenvalues --- 0.03222 0.24859 0.95710 RFO step: Lambda=-3.08638716D-04. Quartic linear search produced a step of 1.04125. Iteration 1 RMS(Cart)= 0.09416293 RMS(Int)= 0.00444266 Iteration 2 RMS(Cart)= 0.00298621 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55541 0.00349 0.20292 0.00017 0.20310 4.75851 R2 2.31150 -0.02663 -0.02154 -0.01471 -0.03624 2.27525 A1 2.09799 -0.00372 -0.11267 0.01888 -0.09378 2.00421 Item Value Threshold Converged? Maximum Force 0.026632 0.000450 NO RMS Force 0.015655 0.000300 NO Maximum Displacement 0.123115 0.001800 NO RMS Displacement 0.094877 0.001200 NO Predicted change in Energy=-8.207004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:24 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 -2.256087 1.283174 -1.154067 2 6 0 -1.523563 -0.100024 0.818488 3 8 0 -0.761957 -0.994279 0.554080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.518095 0.000000 3 O 3.215118 1.204012 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 82.1727313 2.6991110 2.6132733 Leave Link 202 at Mon Jun 2 10:21:24 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 17 beta electrons nuclear repulsion energy 70.0713518390 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 10:21:24 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= 1107. 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 10:21:25 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 10:21:25 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1615.45241743659 Leave Link 401 at Mon Jun 2 10:21:26 2008, MaxMem= 1468006400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.084817703153 DIIS: error= 6.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.084817703153 IErMin= 1 ErrMin= 6.87D-03 ErrMax= 6.87D-03 EMaxC= 1.00D-01 BMatC= 2.11D-03 BMatP= 2.11D-03 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.090 Goal= None Shift= 0.000 GapD= 0.090 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.64D-03 MaxDP=2.67D-02 OVMax= 3.88D-02 Cycle 2 Pass 1 IDiag 1: E= -259.087323816024 Delta-E= -0.002506112872 Rises=F Damp=T DIIS: error= 3.57D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.087323816024 IErMin= 2 ErrMin= 3.57D-03 ErrMax= 3.57D-03 EMaxC= 1.00D-01 BMatC= 6.11D-04 BMatP= 2.11D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.57D-02 Coeff-Com: -0.884D+00 0.188D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.853D+00 0.185D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.55D-03 MaxDP=1.56D-02 DE=-2.51D-03 OVMax= 1.17D-02 Cycle 3 Pass 1 IDiag 1: E= -259.089474946139 Delta-E= -0.002151130115 Rises=F Damp=F DIIS: error= 4.63D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.089474946139 IErMin= 2 ErrMin= 3.57D-03 ErrMax= 4.63D-03 EMaxC= 1.00D-01 BMatC= 7.84D-04 BMatP= 6.11D-04 IDIUse=3 WtCom= 1.28D-01 WtEn= 8.72D-01 Coeff-Com: -0.754D+00 0.141D+01 0.345D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.967D-01 0.181D+00 0.916D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.39D-03 MaxDP=2.18D-02 DE=-2.15D-03 OVMax= 2.86D-02 Cycle 4 Pass 1 IDiag 1: E= -259.086831329500 Delta-E= 0.002643616639 Rises=F Damp=F DIIS: error= 1.04D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -259.089474946139 IErMin= 2 ErrMin= 3.57D-03 ErrMax= 1.04D-02 EMaxC= 1.00D-01 BMatC= 4.03D-03 BMatP= 6.11D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.770D+00 0.230D+00 Coeff: 0.000D+00 0.000D+00 0.770D+00 0.230D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.19D-04 MaxDP=1.15D-02 DE= 2.64D-03 OVMax= 1.43D-02 Cycle 5 Pass 1 IDiag 1: E= -259.089851059614 Delta-E= -0.003019730114 Rises=F Damp=F DIIS: error= 2.91D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.089851059614 IErMin= 5 ErrMin= 2.91D-03 ErrMax= 2.91D-03 EMaxC= 1.00D-01 BMatC= 3.11D-04 BMatP= 6.11D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.91D-02 Coeff-Com: -0.179D-01 0.206D-01 0.458D+00 0.684D-01 0.471D+00 Coeff-En: 0.000D+00 0.000D+00 0.345D+00 0.000D+00 0.655D+00 Coeff: -0.174D-01 0.200D-01 0.454D+00 0.664D-01 0.477D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.81D-04 MaxDP=3.79D-03 DE=-3.02D-03 OVMax= 5.65D-03 Cycle 6 Pass 1 IDiag 1: E= -259.090106005026 Delta-E= -0.000254945412 Rises=F Damp=F DIIS: error= 6.68D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090106005026 IErMin= 6 ErrMin= 6.68D-05 ErrMax= 6.68D-05 EMaxC= 1.00D-01 BMatC= 3.53D-07 BMatP= 3.11D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-01-0.503D-01 0.189D+00 0.121D-01 0.282D+00 0.543D+00 Coeff: 0.243D-01-0.503D-01 0.189D+00 0.121D-01 0.282D+00 0.543D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.55D-05 MaxDP=4.06D-04 DE=-2.55D-04 OVMax= 1.10D-03 Cycle 7 Pass 1 IDiag 1: E= -259.090106617631 Delta-E= -0.000000612605 Rises=F Damp=F DIIS: error= 3.86D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090106617631 IErMin= 7 ErrMin= 3.86D-05 ErrMax= 3.86D-05 EMaxC= 1.00D-01 BMatC= 4.44D-08 BMatP= 3.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-01-0.252D-01 0.421D-01 0.261D-02 0.741D-01 0.320D+00 Coeff-Com: 0.573D+00 Coeff: 0.129D-01-0.252D-01 0.421D-01 0.261D-02 0.741D-01 0.320D+00 Coeff: 0.573D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=8.67D-05 DE=-6.13D-07 OVMax= 3.52D-04 Cycle 8 Pass 1 IDiag 1: E= -259.090106719439 Delta-E= -0.000000101808 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090106719439 IErMin= 8 ErrMin= 2.43D-06 ErrMax= 2.43D-06 EMaxC= 1.00D-01 BMatC= 5.79D-10 BMatP= 4.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-02-0.300D-02-0.526D-02 0.314D-03-0.641D-02 0.416D-01 Coeff-Com: 0.153D+00 0.818D+00 Coeff: 0.167D-02-0.300D-02-0.526D-02 0.314D-03-0.641D-02 0.416D-01 Coeff: 0.153D+00 0.818D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=1.20D-05 DE=-1.02D-07 OVMax= 4.15D-05 Cycle 9 Pass 1 IDiag 1: E= -259.090106720741 Delta-E= -0.000000001302 Rises=F Damp=F DIIS: error= 5.51D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090106720741 IErMin= 9 ErrMin= 5.51D-07 ErrMax= 5.51D-07 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 5.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.980D-04-0.114D-03-0.273D-02 0.136D-05-0.398D-02 0.282D-04 Coeff-Com: 0.241D-01 0.215D+00 0.767D+00 Coeff: 0.980D-04-0.114D-03-0.273D-02 0.136D-05-0.398D-02 0.282D-04 Coeff: 0.241D-01 0.215D+00 0.767D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=3.68D-06 DE=-1.30D-09 OVMax= 7.57D-06 Cycle 10 Pass 1 IDiag 1: E= -259.090106720786 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090106720786 IErMin=10 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 8.17D-13 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-04 0.412D-04 0.109D-03-0.895D-05 0.119D-03-0.181D-03 Coeff-Com: -0.534D-02-0.151D-01-0.996D-02 0.103D+01 Coeff: -0.229D-04 0.412D-04 0.109D-03-0.895D-05 0.119D-03-0.181D-03 Coeff: -0.534D-02-0.151D-01-0.996D-02 0.103D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.69D-08 MaxDP=5.67D-07 DE=-4.47D-11 OVMax= 1.51D-06 Cycle 11 Pass 1 IDiag 1: E= -259.090106720788 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.67D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.090106720788 IErMin=11 ErrMin= 9.67D-09 ErrMax= 9.67D-09 EMaxC= 1.00D-01 BMatC= 3.47D-15 BMatP= 8.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-05 0.378D-05 0.451D-04-0.399D-05 0.742D-04-0.686D-04 Coeff-Com: -0.794D-03-0.382D-02-0.127D-01 0.738D-01 0.943D+00 Coeff: -0.266D-05 0.378D-05 0.451D-04-0.399D-05 0.742D-04-0.686D-04 Coeff: -0.794D-03-0.382D-02-0.127D-01 0.738D-01 0.943D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.98D-09 MaxDP=7.95D-08 DE=-1.99D-12 OVMax= 2.16D-07 SCF Done: E(RB+HF-LYP) = -259.090106721 A.U. after 11 cycles Convg = 0.7978D-08 -V/T = 2.5555 S**2 = 0.0000 KE= 1.665625567821D+02 PE=-7.263699061208D+02 EE= 2.306458907790D+02 Leave Link 502 at Mon Jun 2 10:21:28 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= 1107. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:29 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:21:29 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 10:21:31 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.90458480D+00-1.90214378D+00 1.87377421D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000772392 0.001254525 -0.000736490 2 6 0.002853252 -0.003318679 -0.001571317 3 8 -0.002080860 0.002064154 0.002307806 ------------------------------------------------------------------- Cartesian Forces: Max 0.003318679 RMS 0.002061640 Leave Link 716 at Mon Jun 2 10:21:31 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003616210 RMS 0.002963824 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Trust test= 1.25D+00 RLast= 2.27D-01 DXMaxT set to 6.80D-01 The second derivative matrix: R1 R2 A1 R1 0.05367 R2 0.04802 0.93256 A1 0.07623 -0.00794 0.24638 Eigenvalues --- 0.02462 0.27279 0.93520 RFO step: Lambda=-7.14715115D-05. Quartic linear search produced a step of 0.04631. Iteration 1 RMS(Cart)= 0.01362534 RMS(Int)= 0.00002001 Iteration 2 RMS(Cart)= 0.00001513 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 4.75851 0.00148 0.00941 0.01143 0.02083 4.77934 R2 2.27525 -0.00333 -0.00168 -0.00290 -0.00458 2.27067 A1 2.00421 0.00362 -0.00434 0.01236 0.00802 2.01223 Item Value Threshold Converged? Maximum Force 0.003616 0.000450 NO RMS Force 0.002964 0.000300 NO Maximum Displacement 0.012556 0.001800 NO RMS Displacement 0.013622 0.001200 NO Predicted change in Energy=-3.725547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:31 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 -2.260427 1.289818 -1.159153 2 6 0 -1.520708 -0.103434 0.817740 3 8 0 -0.760472 -0.997515 0.559914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.529118 0.000000 3 O 3.230627 1.201588 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 83.2238853 2.6724832 2.5893346 Leave Link 202 at Mon Jun 2 10:21:31 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 17 beta electrons nuclear repulsion energy 69.8893987609 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 10:21:32 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= 1107. 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 10:21:32 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 10:21:32 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 10:21:33 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.090135987077 DIIS: error= 5.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090135987077 IErMin= 1 ErrMin= 5.72D-04 ErrMax= 5.72D-04 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 1.39D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=2.07D-03 OVMax= 3.11D-03 Cycle 2 Pass 1 IDiag 1: E= -259.090162252295 Delta-E= -0.000026265217 Rises=F Damp=F DIIS: error= 4.39D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090162252295 IErMin= 2 ErrMin= 4.39D-04 ErrMax= 4.39D-04 EMaxC= 1.00D-01 BMatC= 7.52D-06 BMatP= 1.39D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 Coeff-Com: 0.376D+00 0.624D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.374D+00 0.626D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=1.31D-03 DE=-2.63D-05 OVMax= 1.83D-03 Cycle 3 Pass 1 IDiag 1: E= -259.090160047734 Delta-E= 0.000002204560 Rises=F Damp=F DIIS: error= 5.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.090162252295 IErMin= 2 ErrMin= 4.39D-04 ErrMax= 5.48D-04 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 7.52D-06 IDIUse=3 WtCom= 2.99D-01 WtEn= 7.01D-01 Coeff-Com: -0.428D-01 0.558D+00 0.485D+00 Coeff-En: 0.000D+00 0.551D+00 0.449D+00 Coeff: -0.128D-01 0.553D+00 0.460D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.47D-05 MaxDP=7.05D-04 DE= 2.20D-06 OVMax= 1.11D-03 Cycle 4 Pass 1 IDiag 1: E= -259.090168909745 Delta-E= -0.000008862011 Rises=F Damp=F DIIS: error= 4.92D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090168909745 IErMin= 4 ErrMin= 4.92D-05 ErrMax= 4.92D-05 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 7.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-01 0.271D+00 0.251D+00 0.497D+00 Coeff: -0.192D-01 0.271D+00 0.251D+00 0.497D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=2.21D-04 DE=-8.86D-06 OVMax= 7.23D-04 Cycle 5 Pass 1 IDiag 1: E= -259.090169044256 Delta-E= -0.000000134511 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.090169044256 IErMin= 5 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 6.42D-08 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.767D-01 0.839D-01 0.371D+00 0.480D+00 Coeff: -0.122D-01 0.767D-01 0.839D-01 0.371D+00 0.480D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.17D-04 DE=-1.35D-07 OVMax= 3.26D-04 Cycle 6 Pass 1 IDiag 1: E= -259.090169152167 Delta-E= -0.000000107910 Rises=F Damp=F DIIS: error= 5.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090169152167 IErMin= 6 ErrMin= 5.11D-06 ErrMax= 5.11D-06 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 6.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-02 0.137D-01 0.197D-01 0.155D+00 0.224D+00 0.591D+00 Coeff: -0.320D-02 0.137D-01 0.197D-01 0.155D+00 0.224D+00 0.591D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=3.09D-05 DE=-1.08D-07 OVMax= 8.09D-05 Cycle 7 Pass 1 IDiag 1: E= -259.090169153631 Delta-E= -0.000000001465 Rises=F Damp=F DIIS: error= 3.80D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090169153631 IErMin= 7 ErrMin= 3.80D-06 ErrMax= 3.80D-06 EMaxC= 1.00D-01 BMatC= 4.05D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-03-0.581D-02-0.529D-02 0.147D-01-0.125D-01 0.284D+00 Coeff-Com: 0.725D+00 Coeff: 0.467D-03-0.581D-02-0.529D-02 0.147D-01-0.125D-01 0.284D+00 Coeff: 0.725D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=8.61D-06 DE=-1.46D-09 OVMax= 3.43D-05 Cycle 8 Pass 1 IDiag 1: E= -259.090169154662 Delta-E= -0.000000001030 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090169154662 IErMin= 8 ErrMin= 1.78D-07 ErrMax= 1.78D-07 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 4.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-03-0.116D-02-0.146D-02-0.192D-02-0.859D-02 0.101D-01 Coeff-Com: 0.644D-01 0.938D+00 Coeff: 0.150D-03-0.116D-02-0.146D-02-0.192D-02-0.859D-02 0.101D-01 Coeff: 0.644D-01 0.938D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.41D-08 MaxDP=8.47D-07 DE=-1.03D-09 OVMax= 1.34D-06 Cycle 9 Pass 1 IDiag 1: E= -259.090169154665 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.62D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090169154665 IErMin= 9 ErrMin= 2.62D-08 ErrMax= 2.62D-08 EMaxC= 1.00D-01 BMatC= 5.87D-14 BMatP= 1.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-04-0.136D-03-0.201D-03-0.723D-03-0.185D-02-0.324D-02 Coeff-Com: -0.395D-02 0.244D+00 0.766D+00 Coeff: 0.230D-04-0.136D-03-0.201D-03-0.723D-03-0.185D-02-0.324D-02 Coeff: -0.395D-02 0.244D+00 0.766D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=1.81D-07 DE=-2.73D-12 OVMax= 5.18D-07 Cycle 10 Pass 1 IDiag 1: E= -259.090169154665 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.08D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090169154665 IErMin=10 ErrMin= 7.08D-09 ErrMax= 7.08D-09 EMaxC= 1.00D-01 BMatC= 2.58D-15 BMatP= 5.87D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-06 0.121D-04 0.110D-04-0.488D-04-0.855D-04-0.491D-03 Coeff-Com: -0.333D-02 0.143D-01 0.174D+00 0.815D+00 Coeff: 0.171D-06 0.121D-04 0.110D-04-0.488D-04-0.855D-04-0.491D-03 Coeff: -0.333D-02 0.143D-01 0.174D+00 0.815D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.10D-09 MaxDP=3.29D-08 DE=-3.41D-13 OVMax= 1.12D-07 SCF Done: E(RB+HF-LYP) = -259.090169155 A.U. after 10 cycles Convg = 0.4102D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665698752158D+02 PE=-7.260097034896D+02 EE= 2.304602603582D+02 Leave Link 502 at Mon Jun 2 10:21:34 2008, MaxMem= 1468006400 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1107. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:35 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 10:21:35 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 10:21:37 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.91468732D+00-1.91884896D+00 1.89088908D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000622196 0.001041787 -0.000675675 2 6 0.000754048 -0.000903541 -0.000597040 3 8 -0.000131852 -0.000138245 0.001272715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272715 RMS 0.000769323 Leave Link 716 at Mon Jun 2 10:21:37 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002784204 RMS 0.001772493 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= 1.68D+00 RLast= 2.28D-02 DXMaxT set to 6.80D-01 The second derivative matrix: R1 R2 A1 R1 0.02534 R2 0.09281 1.21201 A1 0.01279 0.06475 0.10749 Eigenvalues --- 0.01744 0.10433 1.22308 RFO step: Lambda=-4.29894295D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04023747 RMS(Int)= 0.00015903 Iteration 2 RMS(Cart)= 0.00011865 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 4.77934 0.00127 0.04166 0.02039 0.06205 4.84139 R2 2.27067 -0.00023 -0.00916 0.00303 -0.00613 2.26454 A1 2.01223 0.00278 0.01604 0.00623 0.02227 2.03450 Item Value Threshold Converged? Maximum Force 0.002784 0.000450 NO RMS Force 0.001772 0.000300 NO Maximum Displacement 0.037467 0.001800 NO RMS Displacement 0.040237 0.001200 NO Predicted change in Energy=-7.064722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:38 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 -2.273335 1.309645 -1.174556 2 6 0 -1.513404 -0.112306 0.816467 3 8 0 -0.754869 -1.008469 0.576590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.561955 0.000000 3 O 3.278094 1.198342 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 85.8319118 2.5945606 2.5184325 Leave Link 202 at Mon Jun 2 10:21:38 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 17 beta electrons nuclear repulsion energy 69.2804143685 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 10:21:38 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= 1103. 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 10:21:39 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 10:21:39 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1616.10896591185 Leave Link 401 at Mon Jun 2 10:21:40 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.090024146174 DIIS: error= 1.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090024146174 IErMin= 1 ErrMin= 1.56D-03 ErrMax= 1.56D-03 EMaxC= 1.00D-01 BMatC= 8.92D-05 BMatP= 8.92D-05 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 GapD= 0.088 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.03D-04 MaxDP=4.82D-03 OVMax= 7.63D-03 Cycle 2 Pass 1 IDiag 1: E= -259.090129846804 Delta-E= -0.000105700630 Rises=F Damp=T DIIS: error= 7.57D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090129846804 IErMin= 2 ErrMin= 7.57D-04 ErrMax= 7.57D-04 EMaxC= 1.00D-01 BMatC= 2.85D-05 BMatP= 8.92D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.57D-03 Coeff-Com: -0.406D+00 0.141D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.403D+00 0.140D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.49D-04 MaxDP=2.74D-03 DE=-1.06D-04 OVMax= 5.36D-03 Cycle 3 Pass 1 IDiag 1: E= -259.090192272226 Delta-E= -0.000062425422 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.090192272226 IErMin= 2 ErrMin= 7.57D-04 ErrMax= 1.39D-03 EMaxC= 1.00D-01 BMatC= 6.81D-05 BMatP= 2.85D-05 IDIUse=3 WtCom= 2.11D-01 WtEn= 7.89D-01 Coeff-Com: -0.672D+00 0.122D+01 0.448D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.142D+00 0.259D+00 0.883D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.42D-04 MaxDP=6.36D-03 DE=-6.24D-05 OVMax= 7.97D-03 Cycle 4 Pass 1 IDiag 1: E= -259.090012994037 Delta-E= 0.000179278189 Rises=F Damp=F DIIS: error= 2.81D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -259.090192272226 IErMin= 2 ErrMin= 7.57D-04 ErrMax= 2.81D-03 EMaxC= 1.00D-01 BMatC= 2.75D-04 BMatP= 2.85D-05 IDIUse=3 WtCom= 1.59D-01 WtEn= 8.41D-01 Coeff-Com: -0.229D+00 0.399D+00 0.603D+00 0.227D+00 Coeff-En: 0.000D+00 0.000D+00 0.727D+00 0.273D+00 Coeff: -0.364D-01 0.633D-01 0.708D+00 0.265D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.22D-04 MaxDP=2.90D-03 DE= 1.79D-04 OVMax= 4.35D-03 Cycle 5 Pass 1 IDiag 1: E= -259.090245280544 Delta-E= -0.000232286507 Rises=F Damp=F DIIS: error= 4.97D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.090245280544 IErMin= 5 ErrMin= 4.97D-04 ErrMax= 4.97D-04 EMaxC= 1.00D-01 BMatC= 9.81D-06 BMatP= 2.85D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.97D-03 Coeff-Com: 0.532D-01-0.128D+00 0.458D+00 0.165D+00 0.452D+00 Coeff-En: 0.000D+00 0.000D+00 0.200D+00 0.000D+00 0.800D+00 Coeff: 0.529D-01-0.127D+00 0.456D+00 0.164D+00 0.453D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.71D-05 MaxDP=1.11D-03 DE=-2.32D-04 OVMax= 1.88D-03 Cycle 6 Pass 1 IDiag 1: E= -259.090256028242 Delta-E= -0.000010747697 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090256028242 IErMin= 6 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 9.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-01-0.106D+00 0.192D+00 0.718D-01 0.229D+00 0.562D+00 Coeff: 0.506D-01-0.106D+00 0.192D+00 0.718D-01 0.229D+00 0.562D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.46D-06 MaxDP=7.53D-05 DE=-1.07D-05 OVMax= 2.00D-04 Cycle 7 Pass 1 IDiag 1: E= -259.090256043304 Delta-E= -0.000000015062 Rises=F Damp=F DIIS: error= 7.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090256043304 IErMin= 7 ErrMin= 7.87D-06 ErrMax= 7.87D-06 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-01-0.252D-01 0.103D-01 0.992D-02 0.232D-02 0.250D+00 Coeff-Com: 0.739D+00 Coeff: 0.132D-01-0.252D-01 0.103D-01 0.992D-02 0.232D-02 0.250D+00 Coeff: 0.739D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=1.71D-05 DE=-1.51D-08 OVMax= 6.77D-05 Cycle 8 Pass 1 IDiag 1: E= -259.090256047557 Delta-E= -0.000000004253 Rises=F Damp=F DIIS: error= 5.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090256047557 IErMin= 8 ErrMin= 5.24D-07 ErrMax= 5.24D-07 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 1.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-02-0.275D-02-0.374D-02 0.383D-03-0.804D-02 0.358D-01 Coeff-Com: 0.151D+00 0.825D+00 Coeff: 0.160D-02-0.275D-02-0.374D-02 0.383D-03-0.804D-02 0.358D-01 Coeff: 0.151D+00 0.825D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=1.96D-06 DE=-4.25D-09 OVMax= 6.89D-06 Cycle 9 Pass 1 IDiag 1: E= -259.090256047589 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090256047589 IErMin= 9 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 8.57D-13 BMatP= 1.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03 0.320D-03-0.133D-02-0.340D-03-0.194D-02-0.217D-02 Coeff-Com: 0.701D-02 0.247D+00 0.751D+00 Coeff: -0.129D-03 0.320D-03-0.133D-02-0.340D-03-0.194D-02-0.217D-02 Coeff: 0.701D-02 0.247D+00 0.751D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.93D-08 MaxDP=5.73D-07 DE=-3.26D-11 OVMax= 2.13D-06 Cycle 10 Pass 1 IDiag 1: E= -259.090256047592 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.43D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090256047592 IErMin=10 ErrMin= 2.43D-08 ErrMax= 2.43D-08 EMaxC= 1.00D-01 BMatC= 1.98D-14 BMatP= 8.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-04 0.507D-04 0.663D-04 0.792D-06 0.846D-04-0.212D-03 Coeff-Com: -0.384D-02-0.178D-01 0.163D-01 0.101D+01 Coeff: -0.289D-04 0.507D-04 0.663D-04 0.792D-06 0.846D-04-0.212D-03 Coeff: -0.384D-02-0.178D-01 0.163D-01 0.101D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=9.92D-08 DE=-2.67D-12 OVMax= 3.00D-07 Cycle 11 Pass 1 IDiag 1: E= -259.090256047592 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.04D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.090256047592 IErMin=11 ErrMin= 3.04D-09 ErrMax= 3.04D-09 EMaxC= 1.00D-01 BMatC= 3.12D-16 BMatP= 1.98D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-05 0.794D-05 0.437D-04 0.400D-05 0.760D-04-0.737D-04 Coeff-Com: -0.106D-02-0.110D-01-0.137D-01 0.190D+00 0.836D+00 Coeff: -0.567D-05 0.794D-05 0.437D-04 0.400D-05 0.760D-04-0.737D-04 Coeff: -0.106D-02-0.110D-01-0.137D-01 0.190D+00 0.836D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.93D-09 MaxDP=2.08D-08 DE=-5.68D-14 OVMax= 4.87D-08 SCF Done: E(RB+HF-LYP) = -259.090256048 A.U. after 11 cycles Convg = 0.1927D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665793702168D+02 PE=-7.248012341529D+02 EE= 2.298511935201D+02 Leave Link 502 at Mon Jun 2 10:21:41 2008, MaxMem= 1468006400 cpu: 4.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1103. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:42 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 10:21:42 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 10:21:44 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.93629479D+00-1.95454062D+00 1.92734081D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000219274 0.000456738 -0.000468014 2 6 -0.001795187 0.001980817 0.000861772 3 8 0.002014462 -0.002437555 -0.000393758 ------------------------------------------------------------------- Cartesian Forces: Max 0.002437555 RMS 0.001434476 Leave Link 716 at Mon Jun 2 10:21:44 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003184905 RMS 0.001905533 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= 1.23D+00 RLast= 6.62D-02 DXMaxT set to 6.80D-01 The second derivative matrix: R1 R2 A1 R1 0.01808 R2 0.08345 1.30450 A1 -0.00070 -0.02656 0.09551 Eigenvalues --- 0.01268 0.09494 1.31047 RFO step: Lambda=-2.00136324D-05. Quartic linear search produced a step of 0.36246. Iteration 1 RMS(Cart)= 0.02223060 RMS(Int)= 0.00001642 Iteration 2 RMS(Cart)= 0.00002003 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 4.84139 0.00068 0.02249 0.01935 0.04184 4.88323 R2 2.26454 0.00318 -0.00222 0.00211 -0.00011 2.26442 A1 2.03450 0.00054 0.00807 -0.00192 0.00615 2.04064 Item Value Threshold Converged? Maximum Force 0.003185 0.000450 NO RMS Force 0.001906 0.000300 NO Maximum Displacement 0.020910 0.001800 NO RMS Displacement 0.022240 0.001200 NO Predicted change in Energy=-1.425170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:44 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 -2.280270 1.320710 -1.184588 2 6 0 -1.509946 -0.117347 0.819445 3 8 0 -0.751391 -1.014492 0.583644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.584096 0.000000 3 O 3.304131 1.198281 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 86.3342234 2.5514663 2.4782264 Leave Link 202 at Mon Jun 2 10:21:45 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 17 beta electrons nuclear repulsion energy 68.8863828594 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 10:21:45 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= 1098. 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 10:21:46 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:21:46 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1616.40024892851 Leave Link 401 at Mon Jun 2 10:21:46 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.090250202658 DIIS: error= 3.69D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090250202658 IErMin= 1 ErrMin= 3.69D-04 ErrMax= 3.69D-04 EMaxC= 1.00D-01 BMatC= 9.05D-06 BMatP= 9.05D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.69D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.44D-04 MaxDP=2.10D-03 OVMax= 3.33D-03 Cycle 2 Pass 1 IDiag 1: E= -259.090271567178 Delta-E= -0.000021364519 Rises=F Damp=F DIIS: error= 3.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090271567178 IErMin= 2 ErrMin= 3.54D-04 ErrMax= 3.54D-04 EMaxC= 1.00D-01 BMatC= 5.72D-06 BMatP= 9.05D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.54D-03 Coeff-Com: 0.402D+00 0.598D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.400D+00 0.600D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=1.56D-03 DE=-2.14D-05 OVMax= 2.56D-03 Cycle 3 Pass 1 IDiag 1: E= -259.090271856475 Delta-E= -0.000000289298 Rises=F Damp=F DIIS: error= 3.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.090271856475 IErMin= 2 ErrMin= 3.54D-04 ErrMax= 3.94D-04 EMaxC= 1.00D-01 BMatC= 5.81D-06 BMatP= 5.72D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 Coeff-Com: -0.645D-01 0.525D+00 0.540D+00 Coeff-En: 0.000D+00 0.491D+00 0.509D+00 Coeff: -0.643D-01 0.525D+00 0.539D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.33D-05 MaxDP=7.85D-04 DE=-2.89D-07 OVMax= 9.86D-04 Cycle 4 Pass 1 IDiag 1: E= -259.090277841255 Delta-E= -0.000005984780 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090277841255 IErMin= 4 ErrMin= 5.37D-05 ErrMax= 5.37D-05 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 5.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-01 0.316D+00 0.342D+00 0.379D+00 Coeff: -0.368D-01 0.316D+00 0.342D+00 0.379D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=1.64D-04 DE=-5.98D-06 OVMax= 4.40D-04 Cycle 5 Pass 1 IDiag 1: E= -259.090278025063 Delta-E= -0.000000183808 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.090278025063 IErMin= 5 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 1.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.782D-01 0.947D-01 0.235D+00 0.603D+00 Coeff: -0.104D-01 0.782D-01 0.947D-01 0.235D+00 0.603D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.22D-06 MaxDP=6.32D-05 DE=-1.84D-07 OVMax= 2.34D-04 Cycle 6 Pass 1 IDiag 1: E= -259.090278049756 Delta-E= -0.000000024693 Rises=F Damp=F DIIS: error= 7.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090278049756 IErMin= 6 ErrMin= 7.74D-06 ErrMax= 7.74D-06 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.234D-02 0.923D-02 0.925D-01 0.376D+00 0.521D+00 Coeff: -0.124D-02 0.234D-02 0.923D-02 0.925D-01 0.376D+00 0.521D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=3.33D-05 DE=-2.47D-08 OVMax= 8.22D-05 Cycle 7 Pass 1 IDiag 1: E= -259.090278054543 Delta-E= -0.000000004787 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090278054543 IErMin= 7 ErrMin= 1.35D-06 ErrMax= 1.35D-06 EMaxC= 1.00D-01 BMatC= 8.68D-11 BMatP= 2.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.674D-03-0.763D-02-0.689D-02 0.167D-01 0.453D-01 0.148D+00 Coeff-Com: 0.804D+00 Coeff: 0.674D-03-0.763D-02-0.689D-02 0.167D-01 0.453D-01 0.148D+00 Coeff: 0.804D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.40D-07 MaxDP=3.98D-06 DE=-4.79D-09 OVMax= 1.07D-05 Cycle 8 Pass 1 IDiag 1: E= -259.090278054712 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090278054712 IErMin= 8 ErrMin= 2.11D-07 ErrMax= 2.11D-07 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 8.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-03-0.185D-02-0.198D-02 0.234D-02-0.445D-02 0.187D-01 Coeff-Com: 0.152D+00 0.835D+00 Coeff: 0.197D-03-0.185D-02-0.198D-02 0.234D-02-0.445D-02 0.187D-01 Coeff: 0.152D+00 0.835D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=7.39D-07 DE=-1.69D-10 OVMax= 2.63D-06 Cycle 9 Pass 1 IDiag 1: E= -259.090278054717 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.56D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090278054717 IErMin= 9 ErrMin= 3.56D-08 ErrMax= 3.56D-08 EMaxC= 1.00D-01 BMatC= 7.89D-14 BMatP= 2.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-04-0.774D-04-0.112D-03-0.235D-03-0.231D-02-0.270D-02 Coeff-Com: -0.220D-02 0.214D+00 0.794D+00 Coeff: 0.138D-04-0.774D-04-0.112D-03-0.235D-03-0.231D-02-0.270D-02 Coeff: -0.220D-02 0.214D+00 0.794D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=1.80D-07 DE=-5.34D-12 OVMax= 7.17D-07 Cycle 10 Pass 1 IDiag 1: E= -259.090278054717 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.99D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090278054717 IErMin=10 ErrMin= 4.99D-09 ErrMax= 4.99D-09 EMaxC= 1.00D-01 BMatC= 9.54D-16 BMatP= 7.89D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-05 0.523D-04 0.548D-04-0.130D-03 0.149D-03-0.503D-03 Coeff-Com: -0.466D-02-0.323D-01 0.380D-01 0.999D+00 Coeff: -0.501D-05 0.523D-04 0.548D-04-0.130D-03 0.149D-03-0.503D-03 Coeff: -0.466D-02-0.323D-01 0.380D-01 0.999D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.23D-09 MaxDP=4.32D-08 DE=-4.55D-13 OVMax= 8.45D-08 SCF Done: E(RB+HF-LYP) = -259.090278055 A.U. after 10 cycles Convg = 0.4228D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665792337950D+02 PE=-7.240201876424D+02 EE= 2.294642929332D+02 Leave Link 502 at Mon Jun 2 10:21:48 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1098. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:49 2008, MaxMem= 1468006400 cpu: 1.7 (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 10:21:49 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 10:21:51 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.94542809D+00-1.96893457D+00 1.93979988D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000063389 0.000200237 -0.000275443 2 6 -0.001408223 0.001520289 0.000815334 3 8 0.001471612 -0.001720525 -0.000539892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720525 RMS 0.001079941 Leave Link 716 at Mon Jun 2 10:21:51 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002320643 RMS 0.001358361 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= 1.54D+00 RLast= 4.23D-02 DXMaxT set to 6.80D-01 The second derivative matrix: R1 R2 A1 R1 0.00824 R2 0.03537 1.15317 A1 -0.00142 -0.07864 0.12390 Eigenvalues --- 0.00714 0.11794 1.16023 RFO step: Lambda=-6.58529311D-06. Quartic linear search produced a step of 0.84204. Iteration 1 RMS(Cart)= 0.02103340 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00000911 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 4.88323 0.00035 0.03523 0.01025 0.04548 4.92872 R2 2.26442 0.00232 -0.00010 0.00068 0.00059 2.26501 A1 2.04064 -0.00017 0.00518 -0.00562 -0.00045 2.04020 Item Value Threshold Converged? Maximum Force 0.002321 0.000450 NO RMS Force 0.001358 0.000300 NO Maximum Displacement 0.019834 0.001800 NO RMS Displacement 0.021037 0.001200 NO Predicted change in Energy=-7.464727D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:51 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 -2.286280 1.330722 -1.195083 2 6 0 -1.507026 -0.122479 0.825682 3 8 0 -0.748301 -1.019373 0.587902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.608164 0.000000 3 O 3.326764 1.198592 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 85.9771896 2.5125554 2.4412145 Leave Link 202 at Mon Jun 2 10:21:51 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 17 beta electrons nuclear repulsion energy 68.4998428171 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 10:21:52 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= 1098. 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 10:21:52 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 10:21:53 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 10:21:53 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.090268049873 DIIS: error= 2.83D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090268049873 IErMin= 1 ErrMin= 2.83D-04 ErrMax= 2.83D-04 EMaxC= 1.00D-01 BMatC= 5.79D-06 BMatP= 5.79D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.22D-04 MaxDP=1.58D-03 OVMax= 2.87D-03 Cycle 2 Pass 1 IDiag 1: E= -259.090283882284 Delta-E= -0.000015832411 Rises=F Damp=F DIIS: error= 2.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090283882284 IErMin= 2 ErrMin= 2.71D-04 ErrMax= 2.71D-04 EMaxC= 1.00D-01 BMatC= 3.71D-06 BMatP= 5.79D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: 0.405D+00 0.595D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.404D+00 0.596D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.87D-05 MaxDP=1.25D-03 DE=-1.58D-05 OVMax= 2.08D-03 Cycle 3 Pass 1 IDiag 1: E= -259.090284287230 Delta-E= -0.000000404946 Rises=F Damp=F DIIS: error= 3.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.090284287230 IErMin= 2 ErrMin= 2.71D-04 ErrMax= 3.00D-04 EMaxC= 1.00D-01 BMatC= 3.45D-06 BMatP= 3.71D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: -0.532D-01 0.509D+00 0.544D+00 Coeff-En: 0.000D+00 0.481D+00 0.519D+00 Coeff: -0.531D-01 0.509D+00 0.544D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.50D-05 MaxDP=6.49D-04 DE=-4.05D-07 OVMax= 9.13D-04 Cycle 4 Pass 1 IDiag 1: E= -259.090287956471 Delta-E= -0.000003669241 Rises=F Damp=F DIIS: error= 4.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090287956471 IErMin= 4 ErrMin= 4.61D-05 ErrMax= 4.61D-05 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 3.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-01 0.296D+00 0.344D+00 0.389D+00 Coeff: -0.297D-01 0.296D+00 0.344D+00 0.389D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=1.34D-04 DE=-3.67D-06 OVMax= 3.12D-04 Cycle 5 Pass 1 IDiag 1: E= -259.090288074701 Delta-E= -0.000000118231 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.090288074701 IErMin= 5 ErrMin= 1.71D-05 ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.758D-02 0.629D-01 0.917D-01 0.241D+00 0.612D+00 Coeff: -0.758D-02 0.629D-01 0.917D-01 0.241D+00 0.612D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.18D-06 MaxDP=6.48D-05 DE=-1.18D-07 OVMax= 2.32D-04 Cycle 6 Pass 1 IDiag 1: E= -259.090288093561 Delta-E= -0.000000018860 Rises=F Damp=F DIIS: error= 8.34D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090288093561 IErMin= 6 ErrMin= 8.34D-06 ErrMax= 8.34D-06 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03-0.138D-01-0.270D-02 0.891D-01 0.425D+00 0.503D+00 Coeff: -0.119D-03-0.138D-01-0.270D-02 0.891D-01 0.425D+00 0.503D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=3.19D-05 DE=-1.89D-08 OVMax= 7.32D-05 Cycle 7 Pass 1 IDiag 1: E= -259.090288098964 Delta-E= -0.000000005403 Rises=F Damp=F DIIS: error= 5.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090288098964 IErMin= 7 ErrMin= 5.79D-07 ErrMax= 5.79D-07 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 2.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-03-0.716D-02-0.644D-02 0.152D-01 0.811D-01 0.933D-01 Coeff-Com: 0.823D+00 Coeff: 0.491D-03-0.716D-02-0.644D-02 0.152D-01 0.811D-01 0.933D-01 Coeff: 0.823D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.33D-07 MaxDP=3.48D-06 DE=-5.40D-09 OVMax= 7.65D-06 Cycle 8 Pass 1 IDiag 1: E= -259.090288099005 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090288099005 IErMin= 8 ErrMin= 1.77D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.999D-03-0.130D-02 0.466D-03-0.613D-02 0.101D-02 Coeff-Com: 0.150D+00 0.856D+00 Coeff: 0.111D-03-0.999D-03-0.130D-02 0.466D-03-0.613D-02 0.101D-02 Coeff: 0.150D+00 0.856D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.74D-08 MaxDP=7.61D-07 DE=-4.05D-11 OVMax= 2.22D-06 Cycle 9 Pass 1 IDiag 1: E= -259.090288099008 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.89D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090288099008 IErMin= 9 ErrMin= 2.89D-08 ErrMax= 2.89D-08 EMaxC= 1.00D-01 BMatC= 4.34D-14 BMatP= 1.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-04-0.121D-03-0.214D-03-0.169D-03-0.387D-02-0.520D-03 Coeff-Com: 0.131D-01 0.245D+00 0.746D+00 Coeff: 0.200D-04-0.121D-03-0.214D-03-0.169D-03-0.387D-02-0.520D-03 Coeff: 0.131D-01 0.245D+00 0.746D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=1.48D-07 DE=-3.58D-12 OVMax= 4.96D-07 Cycle 10 Pass 1 IDiag 1: E= -259.090288099009 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090288099009 IErMin=10 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 5.08D-15 BMatP= 4.34D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-05 0.648D-04 0.749D-04-0.152D-03 0.191D-03-0.420D-03 Coeff-Com: -0.113D-01-0.271D-01 0.705D-01 0.968D+00 Coeff: -0.543D-05 0.648D-04 0.749D-04-0.152D-03 0.191D-03-0.420D-03 Coeff: -0.113D-01-0.271D-01 0.705D-01 0.968D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.68D-09 MaxDP=5.18D-08 DE=-5.68D-14 OVMax= 1.70D-07 SCF Done: E(RB+HF-LYP) = -259.090288099 A.U. after 10 cycles Convg = 0.5684D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665780298213D+02 PE=-7.232552843648D+02 EE= 2.290871236274D+02 Leave Link 502 at Mon Jun 2 10:21:55 2008, MaxMem= 1468006400 cpu: 4.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1098. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:56 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:21:56 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 10:21:58 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.95379374D+00-1.98143979D+00 1.94831851D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000019752 0.000029933 -0.000046655 2 6 -0.000577120 0.000587054 0.000398120 3 8 0.000557368 -0.000616987 -0.000351465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616987 RMS 0.000428761 Leave Link 716 at Mon Jun 2 10:21:58 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000865254 RMS 0.000538829 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= 1.35D+00 RLast= 4.55D-02 DXMaxT set to 6.80D-01 The second derivative matrix: R1 R2 A1 R1 0.00620 R2 0.01918 0.97750 A1 0.00524 -0.02155 0.12079 Eigenvalues --- 0.00554 0.12053 0.97842 RFO step: Lambda=-1.44230917D-06. Quartic linear search produced a step of 0.24739. Iteration 1 RMS(Cart)= 0.00462750 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000455 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 4.92872 0.00006 0.01125 -0.00045 0.01080 4.93952 R2 2.26501 0.00087 0.00015 0.00046 0.00060 2.26561 A1 2.04020 -0.00035 -0.00011 -0.00311 -0.00322 2.03698 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.005310 0.001800 NO RMS Displacement 0.004627 0.001200 NO Predicted change in Energy=-1.084889D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:58 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 -2.287045 1.332228 -1.197404 2 6 0 -1.506720 -0.123524 0.828492 3 8 0 -0.747842 -1.019834 0.587413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.613882 0.000000 3 O 3.329702 1.198910 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 85.4897358 2.5063333 2.4349471 Leave Link 202 at Mon Jun 2 10:21:59 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 17 beta electrons nuclear repulsion energy 68.4222893601 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 10:21:59 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= 1098. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:21:59 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:22:00 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 10:22:00 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.090282946807 DIIS: error= 2.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090282946807 IErMin= 1 ErrMin= 2.81D-04 ErrMax= 2.81D-04 EMaxC= 1.00D-01 BMatC= 2.48D-06 BMatP= 2.48D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=9.46D-05 MaxDP=9.01D-04 OVMax= 1.44D-03 Cycle 2 Pass 1 IDiag 1: E= -259.090289333157 Delta-E= -0.000006386350 Rises=F Damp=F DIIS: error= 4.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090289333157 IErMin= 2 ErrMin= 4.80D-05 ErrMax= 4.80D-05 EMaxC= 1.00D-01 BMatC= 8.12D-08 BMatP= 2.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-01 0.105D+01 Coeff: -0.519D-01 0.105D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=2.15D-04 DE=-6.39D-06 OVMax= 4.73D-04 Cycle 3 Pass 1 IDiag 1: E= -259.090289246428 Delta-E= 0.000000086729 Rises=F Damp=F DIIS: error= 4.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.090289333157 IErMin= 3 ErrMin= 4.66D-05 ErrMax= 4.66D-05 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 8.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-01 0.633D+00 0.418D+00 Coeff: -0.513D-01 0.633D+00 0.418D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=2.09D-04 DE= 8.67D-08 OVMax= 4.99D-04 Cycle 4 Pass 1 IDiag 1: E= -259.090289445042 Delta-E= -0.000000198614 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090289445042 IErMin= 4 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 8.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.147D+00 0.237D+00 0.629D+00 Coeff: -0.129D-01 0.147D+00 0.237D+00 0.629D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.30D-06 MaxDP=7.16D-05 DE=-1.99D-07 OVMax= 1.95D-04 Cycle 5 Pass 1 IDiag 1: E= -259.090289465874 Delta-E= -0.000000020832 Rises=F Damp=F DIIS: error= 4.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.090289465874 IErMin= 5 ErrMin= 4.38D-06 ErrMax= 4.38D-06 EMaxC= 1.00D-01 BMatC= 9.32D-10 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-02 0.371D-01 0.982D-01 0.362D+00 0.507D+00 Coeff: -0.412D-02 0.371D-01 0.982D-01 0.362D+00 0.507D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=1.71D-05 DE=-2.08D-08 OVMax= 4.69D-05 Cycle 6 Pass 1 IDiag 1: E= -259.090289467763 Delta-E= -0.000000001889 Rises=F Damp=F DIIS: error= 9.21D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090289467763 IErMin= 6 ErrMin= 9.21D-07 ErrMax= 9.21D-07 EMaxC= 1.00D-01 BMatC= 5.41D-11 BMatP= 9.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-03-0.113D-02 0.232D-01 0.128D+00 0.235D+00 0.615D+00 Coeff: -0.273D-03-0.113D-02 0.232D-01 0.128D+00 0.235D+00 0.615D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=4.36D-06 DE=-1.89D-09 OVMax= 8.98D-06 Cycle 7 Pass 1 IDiag 1: E= -259.090289467786 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 9.65D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090289467786 IErMin= 6 ErrMin= 9.21D-07 ErrMax= 9.65D-07 EMaxC= 1.00D-01 BMatC= 4.41D-11 BMatP= 5.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-03-0.667D-02 0.172D-02 0.383D-01 0.982D-01 0.494D+00 Coeff-Com: 0.374D+00 Coeff: 0.438D-03-0.667D-02 0.172D-02 0.383D-01 0.982D-01 0.494D+00 Coeff: 0.374D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=2.20D-06 DE=-2.32D-11 OVMax= 4.63D-06 Cycle 8 Pass 1 IDiag 1: E= -259.090289467832 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 9.00D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090289467832 IErMin= 8 ErrMin= 9.00D-08 ErrMax= 9.00D-08 EMaxC= 1.00D-01 BMatC= 6.92D-13 BMatP= 4.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.274D-02-0.220D-02-0.155D-02 0.528D-02 0.108D+00 Coeff-Com: 0.154D+00 0.739D+00 Coeff: 0.219D-03-0.274D-02-0.220D-02-0.155D-02 0.528D-02 0.108D+00 Coeff: 0.154D+00 0.739D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.47D-08 MaxDP=3.40D-07 DE=-4.55D-11 OVMax= 1.39D-06 Cycle 9 Pass 1 IDiag 1: E= -259.090289467833 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.32D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090289467833 IErMin= 9 ErrMin= 4.32D-08 ErrMax= 4.32D-08 EMaxC= 1.00D-01 BMatC= 6.70D-14 BMatP= 6.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.457D-04-0.526D-03-0.622D-03-0.255D-02-0.263D-02 0.111D-02 Coeff-Com: 0.443D-01 0.197D+00 0.764D+00 Coeff: 0.457D-04-0.526D-03-0.622D-03-0.255D-02-0.263D-02 0.111D-02 Coeff: 0.443D-01 0.197D+00 0.764D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=1.06D-07 DE=-1.14D-12 OVMax= 4.42D-07 Cycle 10 Pass 1 IDiag 1: E= -259.090289467833 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.73D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090289467833 IErMin=10 ErrMin= 2.73D-09 ErrMax= 2.73D-09 EMaxC= 1.00D-01 BMatC= 2.16D-16 BMatP= 6.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-05 0.398D-04 0.244D-04 0.966D-04-0.173D-03-0.107D-02 Coeff-Com: -0.440D-02-0.748D-02-0.396D-01 0.105D+01 Coeff: -0.274D-05 0.398D-04 0.244D-04 0.966D-04-0.173D-03-0.107D-02 Coeff: -0.440D-02-0.748D-02-0.396D-01 0.105D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.79D-09 MaxDP=1.77D-08 DE=-2.27D-13 OVMax= 4.79D-08 SCF Done: E(RB+HF-LYP) = -259.090289468 A.U. after 10 cycles Convg = 0.1786D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665769925501D+02 PE=-7.231025892105D+02 EE= 2.290130178324D+02 Leave Link 502 at Mon Jun 2 10:22:01 2008, MaxMem= 1468006400 cpu: 4.2 (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= 1098. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:22:02 2008, MaxMem= 1468006400 cpu: 1.6 (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 10:22:02 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:22:04 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.95489304D+00-1.98271066D+00 1.94785050D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000009918 0.000021150 0.000029964 2 6 -0.000123871 0.000091744 0.000099817 3 8 0.000113953 -0.000112895 -0.000129781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129781 RMS 0.000092941 Leave Link 716 at Mon Jun 2 10:22:04 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160961 RMS 0.000124126 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= 1.26D+00 RLast= 1.13D-02 DXMaxT set to 6.80D-01 The second derivative matrix: R1 R2 A1 R1 0.00690 R2 0.02060 0.93783 A1 0.00832 0.02580 0.09571 Eigenvalues --- 0.00577 0.09558 0.93909 RFO step: Lambda=-1.06397198D-07. Quartic linear search produced a step of 0.29676. Iteration 1 RMS(Cart)= 0.00127826 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.93952 0.00000 0.00321 -0.00245 0.00076 4.94028 R2 2.26561 0.00016 0.00018 0.00002 0.00020 2.26581 A1 2.03698 -0.00014 -0.00096 -0.00065 -0.00161 2.03537 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.001485 0.001800 YES RMS Displacement 0.001279 0.001200 NO Predicted change in Energy=-1.287121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:22:04 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 -2.286802 1.331942 -1.197487 2 6 0 -1.506863 -0.123529 0.829278 3 8 0 -0.747943 -1.019543 0.586711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.614284 0.000000 3 O 3.328804 1.199016 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 85.2808087 2.5072031 2.4355980 Leave Link 202 at Mon Jun 2 10:22:05 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 68.4233956284 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:22:05 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= 1098. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:22:06 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:22:06 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 10:22:06 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.090288414220 DIIS: error= 1.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090288414220 IErMin= 1 ErrMin= 1.26D-04 ErrMax= 1.26D-04 EMaxC= 1.00D-01 BMatC= 4.73D-07 BMatP= 4.73D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.82D-05 MaxDP=3.85D-04 OVMax= 5.72D-04 Cycle 2 Pass 1 IDiag 1: E= -259.090289580221 Delta-E= -0.000001166001 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090289580221 IErMin= 2 ErrMin= 1.99D-05 ErrMax= 1.99D-05 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 4.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-01 0.104D+01 Coeff: -0.381D-01 0.104D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=9.30D-06 MaxDP=1.09D-04 DE=-1.17D-06 OVMax= 1.75D-04 Cycle 3 Pass 1 IDiag 1: E= -259.090289526112 Delta-E= 0.000000054109 Rises=F Damp=F DIIS: error= 5.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.090289580221 IErMin= 2 ErrMin= 1.99D-05 ErrMax= 5.08D-05 EMaxC= 1.00D-01 BMatC= 9.02D-08 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-01 0.746D+00 0.316D+00 Coeff: -0.623D-01 0.746D+00 0.316D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.66D-06 MaxDP=7.94D-05 DE= 5.41D-08 OVMax= 1.04D-04 Cycle 4 Pass 1 IDiag 1: E= -259.090289608500 Delta-E= -0.000000082388 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090289608500 IErMin= 4 ErrMin= 4.57D-06 ErrMax= 4.57D-06 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-01 0.164D+00 0.126D+00 0.724D+00 Coeff: -0.147D-01 0.164D+00 0.126D+00 0.724D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=1.92D-05 DE=-8.24D-08 OVMax= 6.22D-05 Cycle 5 Pass 1 IDiag 1: E= -259.090289608541 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 4.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.090289608541 IErMin= 5 ErrMin= 4.08D-06 ErrMax= 4.08D-06 EMaxC= 1.00D-01 BMatC= 6.81D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.792D-02 0.799D-01 0.723D-01 0.519D+00 0.337D+00 Coeff: -0.792D-02 0.799D-01 0.723D-01 0.519D+00 0.337D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.20D-05 DE=-4.02D-11 OVMax= 3.85D-05 Cycle 6 Pass 1 IDiag 1: E= -259.090289609893 Delta-E= -0.000000001353 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090289609893 IErMin= 6 ErrMin= 2.29D-07 ErrMax= 2.29D-07 EMaxC= 1.00D-01 BMatC= 8.00D-12 BMatP= 6.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-04-0.274D-02 0.738D-02 0.111D+00 0.110D+00 0.774D+00 Coeff: -0.444D-04-0.274D-02 0.738D-02 0.111D+00 0.110D+00 0.774D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=1.68D-06 DE=-1.35D-09 OVMax= 5.42D-06 Cycle 7 Pass 1 IDiag 1: E= -259.090289609913 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 9.31D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090289609913 IErMin= 7 ErrMin= 9.31D-08 ErrMax= 9.31D-08 EMaxC= 1.00D-01 BMatC= 7.58D-13 BMatP= 8.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-03-0.585D-02-0.262D-02 0.648D-02 0.198D-02 0.234D+00 Coeff-Com: 0.765D+00 Coeff: 0.466D-03-0.585D-02-0.262D-02 0.648D-02 0.198D-02 0.234D+00 Coeff: 0.765D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.95D-08 MaxDP=3.63D-07 DE=-1.96D-11 OVMax= 1.42D-06 Cycle 8 Pass 1 IDiag 1: E= -259.090289609915 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.94D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090289609915 IErMin= 8 ErrMin= 3.94D-08 ErrMax= 3.94D-08 EMaxC= 1.00D-01 BMatC= 4.93D-14 BMatP= 7.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-03-0.207D-02-0.121D-02-0.322D-02-0.331D-02 0.420D-01 Coeff-Com: 0.293D+00 0.675D+00 Coeff: 0.171D-03-0.207D-02-0.121D-02-0.322D-02-0.331D-02 0.420D-01 Coeff: 0.293D+00 0.675D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.02D-09 MaxDP=9.14D-08 DE=-1.82D-12 OVMax= 1.36D-07 SCF Done: E(RB+HF-LYP) = -259.090289610 A.U. after 8 cycles Convg = 0.8024D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665766675161D+02 PE=-7.231052581054D+02 EE= 2.290149053510D+02 Leave Link 502 at Mon Jun 2 10:22:08 2008, MaxMem= 1468006400 cpu: 3.5 (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= 1098. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:22:08 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:22:09 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:22:10 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.95463695D+00-1.98214019D+00 1.94678962D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000003968 0.000034096 0.000046271 2 6 -0.000002846 -0.000035139 -0.000002908 3 8 0.000006814 0.000001044 -0.000043363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046271 RMS 0.000026871 Leave Link 716 at Mon Jun 2 10:22:11 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020135 RMS 0.000013265 Search for a local minimum. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 Trust test= 1.10D+00 RLast= 1.79D-03 DXMaxT set to 6.80D-01 The second derivative matrix: R1 R2 A1 R1 0.00649 R2 0.02211 0.95309 A1 0.00502 0.02252 0.08116 Eigenvalues --- 0.00570 0.08084 0.95419 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.11288. Iteration 1 RMS(Cart)= 0.00046005 RMS(Int)= 0.00000001 Iteration 2 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 4.94028 -0.00001 0.00009 -0.00085 -0.00077 4.93951 R2 2.26581 -0.00001 0.00002 -0.00001 0.00001 2.26582 A1 2.03537 -0.00002 -0.00018 -0.00002 -0.00020 2.03516 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-4.185526D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.6143 -DE/DX = 0.0 ! ! R2 R(2,3) 1.199 -DE/DX = 0.0 ! ! A1 A(1,2,3) 116.6179 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.111 Angstoms. Leave Link 103 at Mon Jun 2 10:22:11 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 -2.286802 1.331942 -1.197487 2 6 0 -1.506863 -0.123529 0.829278 3 8 0 -0.747943 -1.019543 0.586711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.614284 0.000000 3 O 3.328804 1.199016 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 85.2808087 2.5072031 2.4355980 Leave Link 202 at Mon Jun 2 10:22:11 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.05113 -10.14295 -3.37456 -2.01407 -2.01162 Alpha occ. eigenvalues -- -2.01112 -0.96201 -0.37972 -0.26998 -0.26920 Alpha occ. eigenvalues -- -0.19789 -0.10174 -0.10135 -0.09910 -0.09908 Alpha occ. eigenvalues -- -0.09536 0.02744 Alpha virt. eigenvalues -- 0.11486 0.12301 0.13408 0.14529 0.15615 Alpha virt. eigenvalues -- 0.26324 0.26691 0.30857 0.35469 0.43168 Alpha virt. eigenvalues -- 0.48291 0.66515 0.73190 0.77151 0.78202 Alpha virt. eigenvalues -- 0.78952 0.80835 0.83754 0.87025 0.88160 Alpha virt. eigenvalues -- 0.97112 1.13661 1.81363 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.05113 -10.14295 -3.37456 -2.01407 -2.01162 1 1 Ag 1S 0.00002 0.00021 0.99633 -0.00080 0.00000 2 2S 0.00001 0.00051 -0.00787 0.00015 0.00000 3 3S -0.00004 0.00066 0.00431 -0.00054 0.00000 4 4PX 0.00000 0.00000 0.00010 0.38452 0.77730 5 4PY 0.00000 -0.00001 -0.00032 -0.63977 0.61162 6 4PZ 0.00000 0.00001 0.00081 0.66370 0.13924 7 5PX -0.00006 0.00047 -0.00111 0.00223 0.00513 8 5PY 0.00007 -0.00081 0.00206 -0.00364 0.00403 9 5PZ 0.00005 0.00091 -0.00286 0.00358 0.00092 10 6PX -0.00008 0.00000 0.00034 -0.00049 -0.00103 11 6PY 0.00010 0.00000 -0.00064 0.00078 -0.00081 12 6PZ 0.00001 -0.00001 0.00094 -0.00066 -0.00019 13 7D 0 -0.00002 -0.00002 0.00022 0.00031 0.00011 14 7D+1 0.00002 -0.00004 0.00051 0.00031 0.00037 15 7D-1 -0.00002 0.00007 -0.00082 -0.00058 0.00026 16 7D+2 -0.00001 0.00002 -0.00021 -0.00014 0.00014 17 7D-2 -0.00001 0.00003 -0.00031 -0.00018 -0.00010 18 8D 0 0.00008 0.00017 -0.00065 -0.00011 0.00004 19 8D+1 -0.00008 0.00027 -0.00071 -0.00006 0.00011 20 8D-1 0.00009 -0.00047 0.00130 0.00013 0.00007 21 8D+2 0.00003 -0.00013 0.00033 0.00003 0.00010 22 8D-2 0.00007 -0.00023 0.00047 0.00004 -0.00005 23 2 C 1S 0.00008 0.99775 -0.00012 -0.00043 0.00000 24 2S -0.00010 0.01337 -0.00156 -0.00013 0.00000 25 3S 0.00231 -0.00416 0.00449 0.00261 0.00000 26 4PX -0.00001 0.00241 0.00021 -0.00019 0.00009 27 4PY 0.00001 -0.00274 -0.00026 0.00059 0.00007 28 4PZ 0.00001 -0.00122 -0.00003 -0.00147 0.00002 29 5PX 0.00082 -0.00025 -0.00091 0.00029 0.00006 30 5PY -0.00095 -0.00002 0.00213 -0.00010 0.00005 31 5PZ -0.00033 0.00143 -0.00419 -0.00114 0.00001 32 3 O 1S 0.99882 -0.00018 0.00001 0.00001 0.00000 33 2S 0.00661 0.00032 0.00034 0.00052 0.00000 34 3S -0.00468 -0.00194 -0.00131 -0.00184 0.00000 35 4PX -0.00104 0.00028 0.00005 0.00002 -0.00001 36 4PY 0.00122 -0.00035 -0.00001 -0.00005 -0.00001 37 4PZ 0.00036 -0.00004 -0.00021 0.00010 0.00000 38 5PX 0.00102 0.00135 0.00029 0.00036 -0.00011 39 5PY -0.00120 -0.00152 -0.00072 -0.00060 -0.00009 40 5PZ -0.00035 -0.00075 0.00155 0.00060 -0.00002 6 7 8 9 10 O O O O O EIGENVALUES -- -2.01112 -0.96201 -0.37972 -0.26998 -0.26920 1 1 Ag 1S -0.00034 -0.00398 0.00080 0.00481 0.00000 2 2S 0.00011 -0.00232 -0.02151 -0.03427 -0.00001 3 3S -0.00014 -0.00807 0.02321 -0.00342 0.00000 4 4PX -0.49559 -0.00157 0.00403 0.00738 -0.00302 5 4PY 0.46288 0.00261 -0.00742 -0.01183 -0.00241 6 4PZ 0.73336 -0.00274 0.01004 0.01090 -0.00056 7 5PX -0.00330 -0.00001 -0.00671 -0.01000 0.00097 8 5PY 0.00313 0.00220 0.00741 0.01379 0.00078 9 5PZ 0.00467 -0.00931 0.00430 -0.00525 0.00018 10 6PX 0.00066 0.00109 0.01084 -0.00085 0.00853 11 6PY -0.00063 -0.00067 -0.01630 -0.00023 0.00680 12 6PZ -0.00094 -0.00299 0.01145 0.00550 0.00160 13 7D 0 0.00045 0.00041 -0.01095 -0.00868 0.00446 14 7D+1 -0.00020 0.00066 -0.01090 -0.02851 0.01500 15 7D-1 0.00009 -0.00113 0.02026 0.04706 0.00885 16 7D+2 0.00006 -0.00031 0.00511 0.01492 0.01564 17 7D-2 0.00010 -0.00049 0.00746 0.02932 -0.00623 18 8D 0 0.00006 -0.00347 0.00236 0.00521 0.00130 19 8D+1 -0.00005 0.00024 -0.00380 -0.00665 0.00454 20 8D-1 0.00006 0.00073 0.00455 0.00884 0.00234 21 8D+2 0.00003 -0.00033 0.00156 0.00404 0.00649 22 8D-2 0.00007 -0.00169 0.00292 0.01039 -0.00226 23 2 C 1S -0.00006 -0.11281 0.14647 0.00133 0.00000 24 2S 0.00001 0.23198 -0.35717 -0.00327 0.00000 25 3S 0.00000 0.09242 -0.22526 -0.00732 0.00000 26 4PX -0.00013 0.14605 -0.07496 0.02409 0.28667 27 4PY 0.00021 -0.17208 0.08485 -0.11386 0.22825 28 4PZ -0.00019 -0.04816 0.03949 0.35525 0.05373 29 5PX -0.00009 -0.02440 0.04321 0.00447 0.05495 30 5PY 0.00011 0.03066 -0.05264 -0.02153 0.04375 31 5PZ -0.00001 -0.00008 -0.00691 0.06765 0.01030 32 3 O 1S 0.00000 -0.21220 -0.12708 0.00485 0.00000 33 2S -0.00006 0.46727 0.28052 -0.01002 0.00000 34 3S 0.00028 0.31842 0.39830 -0.02020 -0.00001 35 4PX -0.00003 -0.13838 0.31009 -0.01600 0.48676 36 4PY 0.00004 0.16325 -0.37024 -0.12357 0.38760 37 4PZ 0.00000 0.04479 -0.08150 0.61035 0.09123 38 5PX -0.00001 0.01279 0.09092 -0.00327 0.20973 39 5PY 0.00001 -0.01610 -0.10896 -0.05592 0.16700 40 5PZ 0.00000 0.00018 -0.02218 0.25502 0.03930 11 12 13 14 15 O O O O O EIGENVALUES -- -0.19789 -0.10174 -0.10135 -0.09910 -0.09908 1 1 Ag 1S -0.00415 0.00001 -0.00239 0.00000 0.00004 2 2S 0.08261 0.00000 -0.00128 0.00008 0.00195 3 3S 0.06041 -0.00004 0.00672 -0.00016 -0.00053 4 4PX -0.00676 -0.00136 0.00031 0.00038 -0.00040 5 4PY 0.01469 -0.00108 -0.00022 0.00036 0.00045 6 4PZ -0.02641 -0.00025 -0.00077 0.00008 -0.00008 7 5PX 0.01200 0.00330 -0.00023 -0.00036 -0.00016 8 5PY -0.02854 0.00264 0.00090 -0.00022 0.00015 9 5PZ 0.05734 0.00064 -0.00238 -0.00009 0.00035 10 6PX 0.00808 -0.00709 0.00731 0.00112 -0.00131 11 6PY -0.01578 -0.00557 -0.00925 0.00115 0.00124 12 6PZ 0.02396 -0.00132 -0.00004 0.00029 0.00083 13 7D 0 0.10096 0.13622 0.52524 -0.19810 -0.37961 14 7D+1 0.06086 0.48114 -0.20371 -0.39729 0.48401 15 7D-1 -0.12702 0.25974 0.19013 -0.47795 -0.21793 16 7D+2 -0.02763 0.61108 0.18294 0.56836 0.00576 17 7D-2 -0.03055 -0.22557 0.59725 0.01697 0.56827 18 8D 0 0.03979 0.03976 0.15078 -0.05785 -0.11030 19 8D+1 0.02285 0.14043 -0.05935 -0.11602 0.14144 20 8D-1 -0.04813 0.07567 0.05641 -0.13983 -0.06357 21 8D+2 -0.01010 0.17907 0.05348 0.16738 0.00193 22 8D-2 -0.01007 -0.06599 0.17425 0.00482 0.16763 23 2 C 1S -0.12731 0.00002 -0.00285 0.00012 0.00076 24 2S 0.25941 -0.00007 0.01164 -0.00044 -0.00342 25 3S 0.46619 0.00007 -0.01480 0.00047 0.00620 26 4PX -0.29888 0.01063 -0.00402 -0.00476 0.00218 27 4PY 0.35217 0.00842 0.00414 -0.00416 -0.00048 28 4PZ 0.09854 0.00195 0.00429 -0.00154 -0.00567 29 5PX -0.00416 0.02693 -0.02344 -0.00702 0.00727 30 5PY -0.00622 0.02121 0.02556 -0.00667 -0.00555 31 5PZ 0.04871 0.00491 0.01758 -0.00237 -0.00921 32 3 O 1S 0.00338 0.00001 -0.00249 0.00003 0.00038 33 2S -0.02265 -0.00002 0.00396 0.00009 0.00077 34 3S 0.00375 -0.00016 0.02856 -0.00095 -0.01021 35 4PX 0.22900 -0.04233 -0.00719 0.00606 0.00159 36 4PY -0.28573 -0.03385 0.02261 0.00425 -0.00534 37 4PZ -0.00780 -0.00760 -0.05971 0.00220 0.00983 38 5PX 0.06645 -0.02803 -0.00425 0.00735 0.00100 39 5PY -0.08413 -0.02240 0.01085 0.00536 -0.00438 40 5PZ 0.00296 -0.00511 -0.02469 0.00216 0.00770 16 17 18 19 20 O O V V V EIGENVALUES -- -0.09536 0.02744 0.11486 0.12301 0.13408 1 1 Ag 1S -0.00286 0.00035 0.00000 -0.02710 0.00494 2 2S 0.04852 0.51285 0.00000 0.04314 -0.00689 3 3S 0.06965 0.46738 0.00001 0.38302 -0.08485 4 4PX -0.00197 -0.00002 -0.04622 0.03575 0.03036 5 4PY 0.00441 -0.00154 -0.03681 -0.05896 -0.02575 6 4PZ -0.00823 0.00665 -0.00865 0.05990 -0.05270 7 5PX 0.01027 0.00618 0.05987 -0.03284 -0.00351 8 5PY -0.02079 -0.01028 0.04768 0.06246 -0.00168 9 5PZ 0.03351 0.01068 0.01120 -0.09034 0.02596 10 6PX 0.00842 -0.04983 0.42644 -0.18820 -0.54612 11 6PY -0.01689 0.09438 0.33963 0.26300 0.53848 12 6PZ 0.02693 -0.13539 0.07977 -0.11354 0.62711 13 7D 0 -0.50928 0.02129 -0.01495 0.03115 -0.00190 14 7D+1 -0.27005 -0.00852 -0.04888 0.05601 -0.01203 15 7D-1 0.58337 0.00342 -0.03124 -0.09320 0.01865 16 7D+2 0.12135 0.00265 -0.03817 -0.02463 0.00573 17 7D-2 0.11665 0.00623 0.01762 -0.03675 0.01051 18 8D 0 -0.14417 0.00656 -0.00253 0.01206 -0.00118 19 8D+1 -0.07575 0.00102 -0.00851 0.02331 -0.00683 20 8D-1 0.16401 -0.00356 -0.00497 -0.04013 0.01077 21 8D+2 0.03395 -0.00002 -0.00911 -0.01199 0.00340 22 8D-2 0.03209 0.00204 0.00359 -0.02222 0.00648 23 2 C 1S -0.03861 0.03597 0.00000 0.00406 0.00826 24 2S 0.08945 -0.07502 0.00000 -0.01812 -0.01481 25 3S 0.11790 -0.19512 0.00001 0.03923 -0.03417 26 4PX -0.07083 0.04938 0.36568 0.01272 -0.00202 27 4PY 0.07384 -0.01058 0.29121 -0.14071 0.03576 28 4PZ 0.06424 -0.21896 0.06841 0.53091 -0.14162 29 5PX 0.00092 0.03208 0.25568 0.01861 0.01403 30 5PY -0.01243 -0.01408 0.20361 -0.12864 0.01470 31 5PZ 0.04792 -0.11158 0.04784 0.44804 -0.13776 32 3 O 1S 0.00649 -0.00181 0.00000 -0.00483 -0.01362 33 2S -0.01876 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-0.00360 -0.00748 -0.23690 0.49557 0.65790 26 4PX 0.00660 -0.00217 0.03511 -0.05404 -0.25411 27 4PY 0.00238 -0.00458 -0.03824 0.05783 0.28142 28 4PZ 0.00673 0.00810 -0.02488 0.04270 0.16038 29 5PX 0.00586 -0.00890 0.02111 -0.04962 -0.03944 30 5PY 0.00757 0.00240 -0.02106 0.04926 0.02565 31 5PZ 0.00574 0.00532 -0.02320 0.05557 0.10168 32 3 O 1S -0.00003 -0.00018 0.00900 -0.00478 0.02805 33 2S 0.00012 0.00077 -0.01496 0.00044 -0.06812 34 3S 0.00182 0.00578 0.04181 -0.13871 -0.12452 35 4PX -0.00844 0.00140 0.05937 -0.15590 0.06788 36 4PY -0.00187 0.00724 -0.07291 0.19114 -0.06695 37 4PZ -0.00856 -0.00965 -0.00700 0.01971 -0.07784 38 5PX -0.00576 0.00132 0.00806 -0.02134 0.02984 39 5PY -0.00192 0.00450 -0.01171 0.03068 -0.02341 40 5PZ -0.00501 -0.00332 0.00676 -0.01653 -0.05987 26 27 28 29 30 26 4PX 0.41332 27 4PY -0.15945 0.46315 28 4PZ -0.06171 0.05052 0.38962 29 5PX 0.02449 0.03664 -0.00007 0.01585 30 5PY 0.04527 0.00010 -0.01398 -0.00235 0.01533 31 5PZ -0.03680 0.03215 0.11354 -0.00699 0.00128 32 3 O 1S -0.04581 0.05374 0.01613 0.00105 -0.00203 33 2S 0.11079 -0.12977 -0.03979 0.00177 0.00029 34 3S 0.03345 -0.03807 -0.01676 0.01732 -0.01949 35 4PX 0.04534 0.49325 0.13946 0.08153 -0.00333 36 4PY 0.49149 -0.11970 -0.14152 -0.00061 0.09290 37 4PZ 0.14698 -0.15096 0.32118 0.02294 -0.01439 38 5PX 0.06749 0.15535 0.04486 0.02765 0.00742 39 5PY 0.15210 0.01706 -0.03602 0.00672 0.02870 40 5PZ 0.05869 -0.05338 0.11309 0.01485 -0.00955 31 32 33 34 35 31 5PZ 0.04459 32 3 O 1S 0.00305 2.11781 33 2S -0.01071 -0.25695 0.59620 34 3S -0.00963 -0.24635 0.52234 0.52396 35 4PX 0.03452 -0.02009 0.03263 0.15869 0.81829 36 4PY -0.02894 0.02368 -0.03869 -0.18539 -0.02332 37 4PZ 0.02396 0.00660 -0.00975 -0.05911 -0.01397 38 5PX 0.01185 -0.02589 0.05950 0.08040 0.29137 39 5PY -0.00579 0.03105 -0.07151 -0.09487 0.06561 40 5PZ -0.00293 0.00625 -0.01367 -0.02596 0.00694 36 37 38 39 40 36 4PY 0.82809 37 4PZ -0.00724 0.90260 38 5PX 0.06392 0.01417 0.11580 39 5PY 0.26975 -0.03078 0.04070 0.10269 40 5PZ -0.02170 0.40018 0.00765 -0.01767 0.18400 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ag 1S 1.98550 2 2S 0.00390 0.54780 3 3S 0.00200 0.35509 0.45524 4 4PX 0.00000 0.00000 0.00000 1.99559 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99620 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00234 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00206 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 -0.00020 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 0.00010 0.00061 0.00000 0.00000 24 2S -0.00001 -0.00106 -0.00754 -0.00001 -0.00002 25 3S 0.00009 -0.02293 -0.04170 -0.00007 -0.00030 26 4PX 0.00000 0.00016 0.00013 0.00000 -0.00002 27 4PY -0.00001 0.00378 0.00216 -0.00002 -0.00003 28 4PZ -0.00001 0.02020 0.01094 -0.00001 -0.00002 29 5PX 0.00005 -0.00330 -0.00298 0.00001 -0.00004 30 5PY 0.00028 -0.00268 -0.00317 -0.00002 -0.00002 31 5PZ 0.00089 0.02998 0.02255 0.00002 0.00012 32 3 O 1S 0.00000 0.00001 -0.00003 0.00000 0.00000 33 2S 0.00000 -0.00018 0.00041 0.00000 0.00000 34 3S 0.00000 -0.00079 0.00198 0.00000 0.00000 35 4PX 0.00000 -0.00005 -0.00034 0.00000 0.00000 36 4PY 0.00000 -0.00060 -0.00146 0.00000 0.00000 37 4PZ 0.00000 -0.00166 -0.00261 0.00000 0.00000 38 5PX 0.00000 0.00015 -0.00024 0.00000 0.00000 39 5PY 0.00000 -0.00232 -0.00345 -0.00001 0.00000 40 5PZ -0.00001 -0.00839 -0.00970 -0.00001 -0.00003 6 7 8 9 10 6 4PZ 1.99749 7 5PX 0.00000 0.00098 8 5PY 0.00000 0.00000 0.00331 9 5PZ 0.00157 0.00000 0.00000 0.00942 10 6PX 0.00000 -0.00028 0.00000 0.00000 0.00584 11 6PY 0.00000 0.00000 -0.00042 0.00000 0.00000 12 6PZ -0.00033 0.00000 0.00000 0.00114 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 -0.00006 -0.00021 -0.00039 -0.00004 24 2S -0.00004 0.00093 0.00310 0.00542 0.00044 25 3S -0.00081 0.00199 0.00793 0.01934 0.00331 26 4PX -0.00005 -0.00038 0.00086 0.00252 -0.00049 27 4PY -0.00011 0.00050 0.00009 0.00572 0.00019 28 4PZ 0.00002 0.00040 0.00074 -0.00067 -0.00050 29 5PX -0.00006 -0.00001 0.00004 -0.00020 -0.00063 30 5PY -0.00008 0.00009 0.00001 -0.00083 0.00005 31 5PZ 0.00026 0.00007 -0.00020 -0.00069 -0.00094 32 3 O 1S 0.00000 0.00001 0.00002 0.00002 -0.00003 33 2S 0.00000 -0.00014 -0.00038 -0.00036 0.00037 34 3S 0.00000 -0.00042 -0.00090 -0.00032 0.00126 35 4PX 0.00000 -0.00001 -0.00022 -0.00056 0.00028 36 4PY 0.00000 0.00000 -0.00023 -0.00101 -0.00004 37 4PZ 0.00000 0.00017 0.00039 0.00008 0.00027 38 5PX 0.00000 0.00000 -0.00028 -0.00073 0.00062 39 5PY 0.00000 0.00005 -0.00021 -0.00131 0.00013 40 5PZ -0.00002 0.00034 0.00075 0.00008 0.00085 11 12 13 14 15 11 6PY 0.01975 12 6PZ 0.00000 0.03962 13 7D 0 0.00000 0.00000 1.49601 14 7D+1 0.00000 0.00000 0.00000 1.48592 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.47744 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 0.18260 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.18336 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.18084 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 -0.00017 -0.00044 0.00000 0.00000 0.00000 24 2S 0.00191 0.00521 -0.00003 -0.00003 -0.00010 25 3S 0.01234 0.02711 -0.00059 0.00016 0.00002 26 4PX 0.00038 0.00064 -0.00006 0.00000 0.00003 27 4PY -0.00070 0.00094 0.00004 0.00013 -0.00003 28 4PZ -0.00171 0.00160 0.00022 0.00027 0.00108 29 5PX 0.00030 0.00055 0.00033 0.00065 0.00028 30 5PY -0.00011 0.00018 0.00155 0.00039 -0.00016 31 5PZ -0.00331 0.00440 -0.00002 0.00055 0.00215 32 3 O 1S -0.00007 -0.00001 0.00000 0.00000 0.00000 33 2S 0.00069 -0.00003 0.00000 0.00000 0.00000 34 3S 0.00267 0.00081 0.00000 -0.00001 0.00000 35 4PX -0.00022 -0.00031 0.00000 0.00000 0.00000 36 4PY 0.00002 -0.00030 0.00000 0.00000 0.00000 37 4PZ 0.00081 -0.00059 0.00000 0.00000 0.00000 38 5PX -0.00029 -0.00050 0.00000 0.00004 -0.00009 39 5PY 0.00006 -0.00006 0.00000 -0.00014 -0.00003 40 5PZ 0.00253 -0.00235 0.00004 -0.00006 -0.00020 16 17 18 19 20 16 7D+2 1.49190 17 7D-2 0.00000 1.49269 18 8D 0 0.00000 0.00000 0.12457 19 8D+1 0.00000 0.00000 0.00000 0.12610 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.12368 21 8D+2 0.18554 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.18535 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00002 0.00000 0.00001 24 2S -0.00001 -0.00001 -0.00030 -0.00007 -0.00041 25 3S 0.00003 0.00015 -0.00068 0.00079 0.00167 26 4PX 0.00004 0.00000 0.00016 0.00012 0.00056 27 4PY -0.00001 0.00003 0.00090 0.00068 0.00045 28 4PZ 0.00008 0.00013 0.00015 0.00078 0.00278 29 5PX 0.00028 0.00031 0.00052 0.00170 0.00040 30 5PY 0.00021 -0.00004 0.00252 0.00060 -0.00010 31 5PZ 0.00026 0.00037 -0.00015 0.00072 0.00268 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00000 0.00000 0.00000 34 3S 0.00000 -0.00001 -0.00006 -0.00011 -0.00001 35 4PX 0.00000 0.00000 0.00000 0.00002 -0.00009 36 4PY 0.00000 0.00000 0.00000 -0.00011 -0.00010 37 4PZ 0.00000 0.00000 0.00004 -0.00006 -0.00018 38 5PX -0.00005 0.00001 0.00001 0.00011 -0.00054 39 5PY 0.00001 -0.00008 -0.00004 -0.00071 -0.00032 40 5PZ -0.00003 -0.00006 0.00038 -0.00026 -0.00087 21 22 23 24 25 21 8D+2 0.12853 22 8D-2 0.00000 0.12820 23 2 C 1S 0.00000 0.00000 2.09738 24 2S -0.00002 -0.00001 -0.05235 0.52530 25 3S 0.00016 0.00051 -0.04268 0.39498 0.65790 26 4PX 0.00026 0.00004 0.00000 0.00000 0.00000 27 4PY 0.00002 0.00011 0.00000 0.00000 0.00000 28 4PZ 0.00029 0.00053 0.00000 0.00000 0.00000 29 5PX 0.00057 0.00078 0.00000 0.00000 0.00000 30 5PY 0.00059 -0.00002 0.00000 0.00000 0.00000 31 5PZ 0.00041 0.00058 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00013 0.00154 33 2S 0.00000 0.00000 -0.00018 0.00008 -0.02058 34 3S -0.00002 -0.00017 0.00292 -0.05313 -0.06957 35 4PX -0.00003 0.00001 -0.00162 0.02596 -0.00759 36 4PY 0.00000 -0.00006 -0.00235 0.03758 -0.00884 37 4PZ -0.00003 -0.00007 -0.00006 0.00105 -0.00278 38 5PX -0.00026 0.00003 -0.00081 0.00817 -0.01024 39 5PY 0.00001 -0.00029 -0.00139 0.01386 -0.00948 40 5PZ -0.00014 -0.00021 0.00022 -0.00202 -0.00657 26 27 28 29 30 26 4PX 0.41332 27 4PY 0.00000 0.46315 28 4PZ 0.00000 0.00000 0.38962 29 5PX 0.01320 0.00000 0.00000 0.01585 30 5PY 0.00000 0.00006 0.00000 0.00000 0.01533 31 5PZ 0.00000 0.00000 0.06117 0.00000 0.00000 32 3 O 1S -0.00192 -0.00265 -0.00022 0.00005 0.00012 33 2S 0.02463 0.03406 0.00283 0.00046 -0.00009 34 3S 0.00901 0.01211 0.00144 0.00679 0.00901 35 4PX -0.00145 0.10622 0.00813 0.00849 -0.00029 36 4PY 0.10584 0.01242 0.00974 -0.00005 0.00699 37 4PZ 0.00857 0.01039 0.04235 0.00054 0.00040 38 5PX 0.01024 0.04017 0.00314 0.01159 0.00163 39 5PY 0.03933 0.00112 0.00298 0.00147 0.00994 40 5PZ 0.00411 0.00441 0.03939 0.00088 0.00067 31 32 33 34 35 31 5PZ 0.04459 32 3 O 1S -0.00005 2.11781 33 2S 0.00088 -0.07014 0.59620 34 3S 0.00121 -0.04514 0.41300 0.52396 35 4PX 0.00081 0.00000 0.00000 0.00000 0.81829 36 4PY 0.00080 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00407 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00070 0.00000 0.00000 0.00000 0.14743 39 5PY 0.00041 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00172 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.82809 37 4PZ 0.00000 0.90260 38 5PX 0.00000 0.00000 0.11580 39 5PY 0.13650 0.00000 0.00000 0.10269 40 5PZ 0.00000 0.20249 0.00000 0.00000 0.18400 Gross orbital populations: 1 1 1 Ag 1S 1.99265 2 2S 0.91722 3 3S 0.77791 4 4PX 1.99765 5 4PY 1.99770 6 4PZ 1.99785 7 5PX 0.00658 8 5PY 0.01627 9 5PZ 0.03824 10 6PX 0.01049 11 6PY 0.03425 12 6PZ 0.07729 13 7D 0 1.68009 14 7D+1 1.67123 15 7D-1 1.66122 16 7D+2 1.67826 17 7D-2 1.67884 18 8D 0 0.31062 19 8D+1 0.31365 20 8D-1 0.31046 21 8D+2 0.31590 22 8D-2 0.31530 23 2 C 1S 1.99849 24 2S 0.90672 25 3S 0.88462 26 4PX 0.62977 27 4PY 0.69628 28 4PZ 0.59786 29 5PX 0.05884 30 5PY 0.04300 31 5PZ 0.17360 32 3 O 1S 1.99921 33 2S 0.98154 34 3S 0.81551 35 4PX 1.10286 36 4PY 1.12283 37 4PZ 1.16616 38 5PX 0.32582 39 5PY 0.28871 40 5PZ 0.40849 Condensed to atoms (all electrons): 1 2 3 1 Ag 19.700572 0.131830 -0.032728 2 C 0.131830 5.371193 0.486153 3 O -0.032728 0.486153 7.757725 Mulliken atomic charges: 1 1 Ag -0.799674 2 C 0.010824 3 O -0.211150 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.799674 2 C 0.010824 3 O -0.211150 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 812.2075 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.0517 Y= -5.0381 Z= 4.9482 Tot= 12.2843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.7920 YY= -49.9382 ZZ= -50.3400 XY= 15.0871 XZ= -13.2440 YZ= 10.5945 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7686 YY= 4.0852 ZZ= 3.6834 XY= 15.0871 XZ= -13.2440 YZ= 10.5945 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 284.7423 YYY= -111.6179 ZZZ= 99.6997 XYY= 101.0822 XXY= -70.4458 XXZ= 61.7473 XZZ= 104.7751 YZZ= -49.9408 YYZ= 44.1222 XYZ= -24.5784 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1197.2504 YYYY= -476.1394 ZZZZ= -451.4100 XXXY= 349.7661 XXXZ= -311.3955 YYYX= 296.4237 YYYZ= 201.0971 ZZZX= -265.5011 ZZZY= 200.1042 XXYY= -310.4014 XXZZ= -315.3910 YYZZ= -172.9928 XXYZ= 117.2293 YYXZ= -116.7701 ZZXY= 128.8769 N-N= 6.842339562840D+01 E-N=-7.231052537017D+02 KE= 1.665766675161D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.05113 29.12465 2 O -10.14295 15.97324 3 O -3.37456 1.75325 4 O -2.01407 2.78011 5 O -2.01162 2.78008 6 O -2.01112 2.78013 7 O -0.96201 2.80823 8 O -0.37972 2.52586 9 O -0.26998 1.95423 10 O -0.26920 1.96577 11 O -0.19789 1.63796 12 O -0.10174 3.32394 13 O -0.10135 3.33482 14 O -0.09910 3.34175 15 O -0.09908 3.34184 16 O -0.09536 3.24365 17 O 0.02744 0.61882 18 V 0.11486 1.06587 19 V 0.12301 1.33737 20 V 0.13408 0.14692 21 V 0.14529 0.81029 22 V 0.15615 0.34886 23 V 0.26324 0.42135 24 V 0.26691 0.45171 25 V 0.30857 0.61599 26 V 0.35469 1.03015 27 V 0.43168 1.27186 28 V 0.48291 1.39221 29 V 0.66515 1.52852 30 V 0.73190 1.93069 31 V 0.77151 2.35378 32 V 0.78202 2.09917 33 V 0.78952 2.21728 34 V 0.80835 2.21250 35 V 0.83754 3.49665 36 V 0.87025 2.52926 37 V 0.88160 2.52202 38 V 0.97112 2.43840 39 V 1.13661 2.00525 40 V 1.81363 4.09044 Total kinetic energy from orbitals= 1.665766675161D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:22:12 2008, MaxMem= 1468006400 cpu: 1.0 (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: Ag1CONBOm1 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ag 1 S Cor( 4S) 1.99984 -3.36498 2 Ag 1 S Val( 5S) 1.67477 0.02643 3 Ag 1 S Ryd( 6S) 0.00063 0.65167 4 Ag 1 px Cor( 4p) 1.99989 -2.01167 5 Ag 1 px Val( 5p) 0.00808 0.14481 6 Ag 1 px Ryd( 6p) 0.00036 0.27953 7 Ag 1 py Cor( 4p) 1.99972 -2.01204 8 Ag 1 py Val( 5p) 0.02630 0.15398 9 Ag 1 py Ryd( 6p) 0.00101 0.31540 10 Ag 1 pz Cor( 4p) 1.99957 -2.01157 11 Ag 1 pz Val( 5p) 0.04899 0.16743 12 Ag 1 pz Ryd( 6p) 0.00175 0.36997 13 Ag 1 dxy Val( 4d) 1.99545 -0.10021 14 Ag 1 dxy Ryd( 5d) 0.00003 0.81797 15 Ag 1 dxz Val( 4d) 1.98798 -0.09939 16 Ag 1 dxz Ryd( 5d) 0.00003 0.84534 17 Ag 1 dyz Val( 4d) 1.97643 -0.09902 18 Ag 1 dyz Ryd( 5d) 0.00017 0.90115 19 Ag 1 dx2y2 Val( 4d) 1.99533 -0.10023 20 Ag 1 dx2y2 Ryd( 5d) 0.00002 0.80438 21 Ag 1 dz2 Val( 4d) 1.99378 -0.09965 22 Ag 1 dz2 Ryd( 5d) 0.00025 0.86861 23 C 2 S Cor( 1S) 1.99987 -10.03609 24 C 2 S Val( 2S) 1.67136 -0.28339 25 C 2 S Ryd( 3S) 0.01939 0.82046 26 C 2 px Val( 2p) 0.62109 0.10431 27 C 2 px Ryd( 3p) 0.00697 0.49437 28 C 2 py Val( 2p) 0.66805 0.12763 29 C 2 py Ryd( 3p) 0.01055 0.50806 30 C 2 pz Val( 2p) 0.70329 0.04691 31 C 2 pz Ryd( 3p) 0.01327 0.47458 32 O 3 S Cor( 1S) 1.99987 -18.81965 33 O 3 S Val( 2S) 1.75834 -0.83269 34 O 3 S Ryd( 3S) 0.00276 1.74910 35 O 3 px Val( 2p) 1.57591 -0.19747 36 O 3 px Ryd( 3p) 0.00082 0.81327 37 O 3 py Val( 2p) 1.59832 -0.20932 38 O 3 py Ryd( 3p) 0.00115 0.80251 39 O 3 pz Val( 2p) 1.63639 -0.17277 40 O 3 pz Ryd( 3p) 0.00220 0.84947 [ 28 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ag 1 -0.71040 35.99902 11.70712 0.00426 47.71040 C 2 0.28617 1.99987 3.66378 0.05018 5.71383 O 3 -0.57577 1.99987 6.56897 0.00693 8.57577 ======================================================================= * Total * -1.00000 39.99876 21.93988 0.06136 62.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 11.99876 ( 99.9897% of 12) Valence 21.93988 ( 99.7267% of 22) Natural Minimal Basis 61.93864 ( 99.9010% of 62) Natural Rydberg Basis 0.06136 ( 0.0990% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 1.67)4d( 9.95)5p( 0.08) C 2 [core]2S( 1.67)2p( 1.99)3S( 0.02)3p( 0.03) O 3 [core]2S( 1.76)2p( 4.81) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.5042 0.1348 2. C 0.5042 0.0000 2.0397 3. O 0.1348 2.0397 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 0.6391 2. C 2.5440 3. O 2.1746 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.3080 -0.0231 2. C 0.3080 0.0000 1.2472 3. O -0.0231 1.2472 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.2849 2. C 1.5552 3. O 1.2241 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.2329 0.0190 2. C 0.2329 0.0000 2.4799 3. O 0.0190 2.4799 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 0.2518 2. C 2.7128 3. O 2.4989 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 61.61602 0.38398 6 3 0 8 1 1 0.50 2(2) 1.90 61.55074 0.44926 6 3 0 8 1 1 0.13 3(3) 1.90 61.55074 0.44926 6 3 0 8 1 1 0.13 4(4) 1.90 61.55074 0.44926 6 3 0 8 1 1 0.13 5(5) 1.90 61.55074 0.44926 6 3 0 8 1 1 0.13 6(6) 1.90 61.55074 0.44926 6 3 0 8 1 1 0.13 7(7) 1.90 61.55074 0.44926 6 3 0 8 1 1 0.13 8(8) 1.90 61.55074 0.44926 6 3 0 8 1 1 0.13 9(9) 1.90 61.55074 0.44926 6 3 0 8 1 1 0.13 10(1) 1.80 61.61602 0.38398 6 3 0 8 1 1 0.50 11(2) 1.80 61.55074 0.44926 6 3 0 8 1 1 0.13 12(3) 1.80 61.55074 0.44926 6 3 0 8 1 1 0.13 13(4) 1.80 61.55074 0.44926 6 3 0 8 1 1 0.13 14(5) 1.80 61.55074 0.44926 6 3 0 8 1 1 0.13 15(6) 1.80 61.55074 0.44926 6 3 0 8 1 1 0.13 16(7) 1.80 61.55074 0.44926 6 3 0 8 1 1 0.13 17(8) 1.80 61.55074 0.44926 6 3 0 8 1 1 0.13 18(9) 1.80 61.55074 0.44926 6 3 0 8 1 1 0.13 19(1) 1.70 61.61602 0.38398 6 3 0 8 1 1 0.50 20(2) 1.70 61.55074 0.44926 6 3 0 8 1 1 0.13 21(3) 1.70 61.55074 0.44926 6 3 0 8 1 1 0.13 22(4) 1.70 61.55074 0.44926 6 3 0 8 1 1 0.13 23(5) 1.70 61.55074 0.44926 6 3 0 8 1 1 0.13 24(6) 1.70 61.55074 0.44926 6 3 0 8 1 1 0.13 25(7) 1.70 61.55074 0.44926 6 3 0 8 1 1 0.13 26(8) 1.70 61.55074 0.44926 6 3 0 8 1 1 0.13 27(9) 1.70 61.55074 0.44926 6 3 0 8 1 1 0.13 28(1) 1.60 61.25144 0.74856 6 2 0 9 0 1 0.50 29(2) 1.60 61.25144 0.74856 6 2 0 9 0 1 0.50 30(1) 1.50 60.77717 1.22283 6 1 0 10 0 2 1.04 31(2) 1.50 60.77717 1.22283 6 1 0 10 0 2 1.04 32(1) 1.90 61.61602 0.38398 6 3 0 8 1 1 0.50 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 28.00000 Core 11.99876 ( 99.990% of 12) Valence Lewis 21.61726 ( 98.260% of 22) ================== ============================ Total Lewis 61.61602 ( 99.381% of 62) ----------------------------------------------------- Valence non-Lewis 0.35335 ( 0.570% of 62) Rydberg non-Lewis 0.03063 ( 0.049% of 62) ================== ============================ Total non-Lewis 0.38398 ( 0.619% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99991) BD ( 1) C 2 - O 3 ( 23.83%) 0.4882* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7738 -0.0178 0.6162 -0.0142 0.1448 -0.0033 ( 76.17%) 0.8727* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0034 0.6164 0.0027 0.1448 0.0006 2. (1.99896) BD ( 2) C 2 - O 3 ( 21.97%) 0.4687* C 2 s( 2.44%)p40.06( 97.56%) 0.0000 -0.1546 -0.0209 -0.0538 0.0237 -0.1609 -0.0247 0.9722 -0.0215 ( 78.03%) 0.8834* O 3 s( 0.93%)p99.99( 99.07%) 0.0000 -0.0964 -0.0074 0.1147 -0.0031 -0.3603 0.0031 0.9207 0.0032 3. (1.99497) BD ( 3) C 2 - O 3 ( 27.96%) 0.5288* C 2 s( 20.92%)p 3.78( 79.08%) 0.0000 -0.4280 -0.1613 -0.5507 0.0669 0.6896 -0.0857 0.0084 0.0071 ( 72.04%) 0.8488* O 3 s( 39.84%)p 1.51( 60.16%) 0.0000 -0.6302 -0.0350 0.4739 -0.0198 -0.5180 0.0234 -0.3282 0.0062 4. (1.99984) CR ( 1)Ag 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 5. (1.99989) CR ( 2)Ag 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 6. (1.99972) CR ( 3)Ag 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 7. (1.99957) CR ( 4)Ag 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 8. (1.99987) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99987) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 10. (1.99999) LP ( 1)Ag 1 s( 0.01%)p 0.02( 0.00%)d99.99( 99.99%) 0.0000 0.0105 0.0003 0.0000 -0.0003 -0.0001 0.0000 0.0008 -0.0006 0.0000 -0.0009 0.0003 -0.1626 -0.0001 0.1904 0.0000 0.5110 0.0003 -0.7933 -0.0012 0.2163 0.0000 11. (1.99999) LP ( 2)Ag 1 s( 0.10%)p 0.02( 0.00%)d99.99( 99.90%) 0.0000 0.0309 0.0008 0.0000 -0.0012 0.0006 0.0000 0.0021 -0.0008 0.0000 -0.0026 0.0010 -0.7775 -0.0012 -0.5607 -0.0002 0.1375 -0.0001 0.1642 0.0002 0.1853 -0.0001 12. (1.99995) LP ( 3)Ag 1 s( 10.57%)p 0.00( 0.03%)d 8.45( 89.39%) 0.0000 0.3251 0.0087 0.0000 -0.0032 0.0035 0.0000 0.0065 -0.0067 0.0000 -0.0105 0.0098 0.3104 0.0005 -0.3344 0.0001 0.6825 0.0001 0.1823 0.0001 -0.4321 -0.0003 13. (1.99781) LP ( 4)Ag 1 s( 0.21%)p 0.12( 0.03%)d99.99( 99.76%) -0.0001 0.0462 0.0004 0.0000 -0.0025 -0.0022 0.0000 0.0064 0.0029 -0.0001 -0.0141 -0.0004 0.4512 0.0002 -0.2787 -0.0002 0.1201 0.0010 0.1437 0.0002 0.8254 -0.0017 14. (1.98910) LP ( 5)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 -0.0004 0.0041 -0.0001 -0.0004 0.0032 0.0000 -0.0001 0.0008 -0.2423 -0.0001 0.6623 0.0002 0.4199 0.0001 0.5342 0.0005 0.2020 0.0001 15. (1.68400) LP ( 6)Ag 1 s( 86.47%)p 0.03( 2.76%)d 0.12( 10.77%) 0.0000 0.9299 -0.0036 0.0000 -0.0432 0.0087 0.0000 0.0856 -0.0152 0.0000 -0.1334 0.0179 -0.1017 0.0034 0.1449 -0.0018 -0.2498 0.0048 -0.0662 0.0015 0.0974 -0.0041 16. (0.03853) LP*( 7)Ag 1 s( 2.33%)p41.65( 96.95%)d 0.31( 0.72%) 0.0000 0.1494 -0.0308 0.0000 0.3436 0.0511 0.0000 -0.5914 -0.1016 0.0000 0.6807 0.1595 -0.0085 -0.0077 0.0133 0.0208 -0.0291 -0.0492 -0.0066 -0.0095 0.0242 0.0499 17. (0.00158) LP*( 8)Ag 1 s( 22.73%)p 3.17( 72.14%)d 0.23( 5.12%) 0.0000 -0.0168 0.4765 0.0000 0.4464 -0.0748 0.0000 -0.4265 0.0939 0.0000 -0.5708 0.0004 -0.0017 0.0508 0.0008 -0.0028 -0.0001 -0.0712 -0.0005 0.0036 -0.0031 0.2087 18. (0.00024) LP*( 9)Ag 1 s( 24.78%)p 2.10( 52.05%)d 0.93( 23.17%) 0.0000 0.0367 0.4965 0.0000 -0.2302 -0.3182 0.0000 0.2029 0.4240 0.0000 0.3670 -0.1035 -0.0026 0.0543 0.0038 0.1122 -0.0074 -0.2826 -0.0018 -0.0312 0.0045 0.3677 19. (1.96919) LP ( 1) C 2 s( 78.66%)p 0.27( 21.34%) -0.0001 0.8866 -0.0236 -0.2848 -0.0070 0.3158 0.0020 0.1779 0.0292 20. (1.98341) LP ( 1) O 3 s( 59.32%)p 0.69( 40.68%) -0.0003 0.7699 -0.0213 0.4029 0.0063 -0.4699 -0.0074 -0.1536 -0.0020 21. (0.00009) RY*( 1)Ag 1 s( 0.20%)p99.99( 59.41%)d99.99( 40.38%) 22. (0.00009) RY*( 2)Ag 1 s( 0.02%)p99.99( 91.98%)d99.99( 8.00%) 23. (0.00000) RY*( 3)Ag 1 s( 0.02%)p99.99( 97.58%)d99.99( 2.40%) 24. (0.00001) RY*( 4)Ag 1 s( 18.98%)p 1.50( 28.41%)d 2.77( 52.61%) 25. (0.00000) RY*( 5)Ag 1 s( 0.49%)p 4.30( 2.12%)d99.99( 97.38%) 26. (0.00000) RY*( 6)Ag 1 s( 0.29%)p 4.02( 1.16%)d99.99( 98.55%) 27. (0.00000) RY*( 7)Ag 1 s( 15.24%)p 0.78( 11.89%)d 4.78( 72.87%) 28. (0.00000) RY*( 8)Ag 1 s( 0.06%)p85.33( 5.03%)d99.99( 94.92%) 29. (0.00000) RY*( 9)Ag 1 s( 17.49%)p 4.49( 78.45%)d 0.23( 4.07%) 30. (0.01467) RY*( 1) C 2 s( 7.04%)p13.20( 92.96%) 0.0000 -0.0144 0.2650 -0.0613 -0.1475 0.0754 0.3883 0.0069 -0.8646 31. (0.01225) RY*( 2) C 2 s( 21.50%)p 3.65( 78.50%) 0.0000 -0.0803 0.4567 -0.0861 -0.5089 0.0976 0.5264 0.0448 0.4795 32. (0.00102) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0178 0.7738 0.0142 0.6162 0.0033 0.1447 33. (0.00003) RY*( 4) C 2 s( 69.44%)p 0.44( 30.56%) 34. (0.00213) RY*( 1) O 3 s( 0.18%)p99.99( 99.82%) 0.0000 0.0036 0.0418 -0.0006 -0.0676 0.0012 -0.1467 -0.0019 0.9860 35. (0.00027) RY*( 2) O 3 s( 0.23%)p99.99( 99.77%) 0.0000 -0.0278 0.0393 0.0123 0.6288 -0.0143 -0.7724 -0.0048 -0.0733 36. (0.00005) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 37. (0.00004) RY*( 4) O 3 s( 99.50%)p 0.01( 0.50%) 38. (0.00989) BD*( 1) C 2 - O 3 ( 76.17%) 0.8727* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7738 -0.0178 0.6162 -0.0142 0.1448 -0.0033 ( 23.83%) -0.4882* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0034 0.6164 0.0027 0.1448 0.0006 39. (0.29051) BD*( 2) C 2 - O 3 ( 78.03%) 0.8834* C 2 s( 2.44%)p40.06( 97.56%) 0.0000 -0.1546 -0.0209 -0.0538 0.0237 -0.1609 -0.0247 0.9722 -0.0215 ( 21.97%) -0.4687* O 3 s( 0.93%)p99.99( 99.07%) 0.0000 -0.0964 -0.0074 0.1147 -0.0031 -0.3603 0.0031 0.9207 0.0032 40. (0.01259) BD*( 3) C 2 - O 3 ( 72.04%) 0.8488* C 2 s( 20.92%)p 3.78( 79.08%) 0.0000 -0.4280 -0.1613 -0.5507 0.0669 0.6896 -0.0857 0.0084 0.0071 ( 27.96%) -0.5288* O 3 s( 39.84%)p 1.51( 60.16%) 0.0000 -0.6302 -0.0350 0.4739 -0.0198 -0.5180 0.0234 -0.3282 0.0062 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 3 101.7 310.3 81.7 38.5 90.0 81.7 38.5 90.0 2. BD ( 2) C 2 - O 3 101.7 310.3 168.8 80.8 85.7 157.9 107.4 81.3 3. BD ( 3) C 2 - O 3 101.7 310.3 91.1 308.7 10.6 64.4 132.6 14.1 20. LP ( 1) O 3 -- -- 103.9 310.6 -- -- -- -- 39. BD*( 2) C 2 - O 3 101.7 310.3 168.8 80.8 85.7 157.9 107.4 81.3 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 None above threshold from unit 1 to unit 2 4. CR ( 1)Ag 1 / 30. RY*( 1) C 2 0.17 3.83 0.023 4. CR ( 1)Ag 1 / 39. BD*( 2) C 2 - O 3 1.28 3.52 0.065 4. CR ( 1)Ag 1 / 40. BD*( 3) C 2 - O 3 0.28 4.07 0.030 5. CR ( 2)Ag 1 / 39. BD*( 2) C 2 - O 3 0.10 2.17 0.014 6. CR ( 3)Ag 1 / 39. BD*( 2) C 2 - O 3 0.30 2.17 0.025 7. CR ( 4)Ag 1 / 39. BD*( 2) C 2 - O 3 0.37 2.17 0.027 7. CR ( 4)Ag 1 / 40. BD*( 3) C 2 - O 3 0.12 2.72 0.016 12. LP ( 3)Ag 1 / 39. BD*( 2) C 2 - O 3 0.90 0.25 0.014 13. LP ( 4)Ag 1 / 31. RY*( 2) C 2 0.16 0.61 0.009 13. LP ( 4)Ag 1 / 39. BD*( 2) C 2 - O 3 0.12 0.26 0.005 13. LP ( 4)Ag 1 / 40. BD*( 3) C 2 - O 3 0.35 0.80 0.015 14. LP ( 5)Ag 1 / 32. RY*( 3) C 2 0.11 0.57 0.007 14. LP ( 5)Ag 1 / 38. BD*( 1) C 2 - O 3 1.22 0.25 0.016 15. LP ( 6)Ag 1 / 30. RY*( 1) C 2 0.06 0.45 0.005 15. LP ( 6)Ag 1 / 31. RY*( 2) C 2 0.11 0.50 0.007 15. LP ( 6)Ag 1 / 39. BD*( 2) C 2 - O 3 23.60 0.14 0.052 15. LP ( 6)Ag 1 / 40. BD*( 3) C 2 - O 3 0.37 0.69 0.016 from unit 2 to unit 1 2. BD ( 2) C 2 - O 3 / 17. LP*( 8)Ag 1 0.25 0.59 0.011 2. BD ( 2) C 2 - O 3 / 18. LP*( 9)Ag 1 0.09 0.81 0.008 3. BD ( 3) C 2 - O 3 / 16. LP*( 7)Ag 1 0.06 1.14 0.008 3. BD ( 3) C 2 - O 3 / 17. LP*( 8)Ag 1 0.29 1.24 0.017 8. CR ( 1) C 2 / 16. LP*( 7)Ag 1 0.55 10.23 0.068 9. CR ( 1) O 3 / 16. LP*( 7)Ag 1 0.06 19.02 0.031 19. LP ( 1) C 2 / 16. LP*( 7)Ag 1 7.20 0.49 0.053 19. LP ( 1) C 2 / 17. LP*( 8)Ag 1 0.24 0.59 0.011 19. LP ( 1) C 2 / 21. RY*( 1)Ag 1 0.10 0.99 0.009 20. LP ( 1) O 3 / 16. LP*( 7)Ag 1 0.84 0.78 0.023 39. BD*( 2) C 2 - O 3 / 16. LP*( 7)Ag 1 8.05 0.04 0.039 39. BD*( 2) C 2 - O 3 / 24. RY*( 4)Ag 1 0.06 0.45 0.012 within unit 2 2. BD ( 2) C 2 - O 3 / 39. BD*( 2) C 2 - O 3 0.67 0.45 0.017 3. BD ( 3) C 2 - O 3 / 31. RY*( 2) C 2 0.87 1.45 0.032 3. BD ( 3) C 2 - O 3 / 39. BD*( 2) C 2 - O 3 0.97 1.10 0.031 8. CR ( 1) C 2 / 35. RY*( 2) O 3 0.75 10.81 0.080 9. CR ( 1) O 3 / 30. RY*( 1) C 2 0.65 19.28 0.100 9. CR ( 1) O 3 / 31. RY*( 2) C 2 3.81 19.33 0.243 19. LP ( 1) C 2 / 39. BD*( 2) C 2 - O 3 1.85 0.45 0.028 20. LP ( 1) O 3 / 30. RY*( 1) C 2 1.97 1.05 0.041 20. LP ( 1) O 3 / 31. RY*( 2) C 2 8.41 1.10 0.086 39. BD*( 2) C 2 - O 3 / 30. RY*( 1) C 2 3.05 0.30 0.070 39. BD*( 2) C 2 - O 3 / 31. RY*( 2) C 2 2.16 0.35 0.064 39. BD*( 2) C 2 - O 3 / 34. RY*( 1) O 3 1.35 0.69 0.072 39. BD*( 2) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 3.40 0.55 0.099 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Ag) 4. CR ( 1)Ag 1 1.99984 -3.36498 39(r),40(r),30(r) 5. CR ( 2)Ag 1 1.99989 -2.01167 39(r) 6. CR ( 3)Ag 1 1.99972 -2.01204 39(r) 7. CR ( 4)Ag 1 1.99957 -2.01157 39(r),40(r) 10. LP ( 1)Ag 1 1.99999 -0.09923 11. LP ( 2)Ag 1 1.99999 -0.09909 12. LP ( 3)Ag 1 1.99995 -0.08978 39(r) 13. LP ( 4)Ag 1 1.99781 -0.10020 40(r),31(r),39(r) 14. LP ( 5)Ag 1 1.98910 -0.10055 38(r),32(r) 15. LP ( 6)Ag 1 1.68400 0.01292 39(r),40(r),31(r),30(r) 16. LP*( 7)Ag 1 0.03853 0.19620 17. LP*( 8)Ag 1 0.00158 0.29952 18. LP*( 9)Ag 1 0.00024 0.51858 21. RY*( 1)Ag 1 0.00009 0.70211 22. RY*( 2)Ag 1 0.00009 0.29329 23. RY*( 3)Ag 1 0.00000 0.20457 24. RY*( 4)Ag 1 0.00001 0.60536 25. RY*( 5)Ag 1 0.00000 0.81599 26. RY*( 6)Ag 1 0.00000 0.82410 27. RY*( 7)Ag 1 0.00000 0.73073 28. RY*( 8)Ag 1 0.00000 0.77397 29. RY*( 9)Ag 1 0.00000 0.35967 ------------------------------- Total Lewis 47.66986 ( 99.9150%) Valence non-Lewis 0.04035 ( 0.0846%) Rydberg non-Lewis 0.00019 ( 0.0004%) ------------------------------- Total unit 1 47.71040 (100.0000%) Charge unit 1 -0.71040 Molecular unit 2 (CO) 1. BD ( 1) C 2 - O 3 1.99991 -0.26896 2. BD ( 2) C 2 - O 3 1.99896 -0.28987 39(g),17(r),18(r) 3. BD ( 3) C 2 - O 3 1.99497 -0.93967 39(g),31(g),17(r),16(r) 8. CR ( 1) C 2 1.99987 -10.03614 35(v),16(r) 9. CR ( 1) O 3 1.99987 -18.82050 31(v),30(v),16(r) 19. LP ( 1) C 2 1.96919 -0.29137 16(r),39(g),17(r),21(r) 20. LP ( 1) O 3 1.98341 -0.58373 31(v),30(v),16(r) 30. RY*( 1) C 2 0.01467 0.46178 31. RY*( 2) C 2 0.01225 0.51213 32. RY*( 3) C 2 0.00102 0.46947 33. RY*( 4) C 2 0.00003 0.80320 34. RY*( 1) O 3 0.00213 0.85239 35. RY*( 2) O 3 0.00027 0.77498 36. RY*( 3) O 3 0.00005 0.84257 37. RY*( 4) O 3 0.00004 1.74006 38. BD*( 1) C 2 - O 3 0.00989 0.15170 39. BD*( 2) C 2 - O 3 0.29051 0.15742 16(r),40(g),30(g),31(g) 34(g),24(r) 40. BD*( 3) C 2 - O 3 0.01259 0.70380 ------------------------------- Total Lewis 13.94616 ( 97.5966%) Valence non-Lewis 0.31299 ( 2.1904%) Rydberg non-Lewis 0.03044 ( 0.2130%) ------------------------------- Total unit 2 14.28960 (100.0000%) Charge unit 2 -0.28960 Sorting of NBOs: 9 8 4 6 5 7 3 20 19 2 Sorting of NBOs: 1 14 13 10 11 12 15 38 39 16 Sorting of NBOs: 23 22 17 29 30 32 31 18 24 21 Sorting of NBOs: 40 27 28 35 33 25 26 36 34 37 Reordering of NBOs for storage: 9 8 4 6 5 7 3 20 19 2 Reordering of NBOs for storage: 1 14 13 10 11 12 15 38 39 16 Reordering of NBOs for storage: 17 18 40 23 22 29 30 32 31 24 Reordering of NBOs for storage: 21 27 28 35 33 25 26 36 34 37 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD BD LP LP LP LP LP LP BD* BD* LP* Labels of output orbitals: LP* LP* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 10:22:20 2008, MaxMem= 1468006400 cpu: 8.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) Input z-matrix variables are not compatible with final structure. 1\1\GINC-CO-COMPUTE2\FOpt\RB3LYP\LANL2DZ\C1Ag1O1(1-)\ZNAMESKI\02-Jun-2 008\0\\#P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm\\Ag1CONB Om1\\-1,1\Ag,-2.2868018627,1.3319423767,-1.1974871319\C,-1.5068625945, -0.1235293668,0.8292776229\O,-0.7479425428,-1.0195430099,0.586710509\\ Version=IA64L-G03RevE.01\HF=-259.0902896\RMSD=8.024e-09\RMSF=2.687e-05 \Thermal=0.\Dipole=0.6061596,-1.0424661,1.1976045\PG=CS [SG(C1Ag1O1)]\ \@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 1 minutes 23.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 10:22:21 2008.