Entering Gaussian System, Link 0=g03 Input=pAgm1.gjf Output=pAgm1.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-12736.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 12737. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 D.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: IA32L-G03RevD.01 13-Oct-2005 14-May-2008 ****************************************** %nproc=2 Will use up to 2 processors via shared memory. %mem=40MB %chk=pAgm1.chk ---------------------------------------------------------------------- #P B3LYP/LANL2DZ opt(Z-Matrix,MaxCycles=900) Freq=Raman SCF=(MaxCycles =900) nosymm ---------------------------------------------------------------------- 1/6=900,10=7,14=-1,18=40,26=3,38=1/1,3; 2/15=1,17=6,18=5,29=3,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,7=900,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1,30=1/1,2,3,16; 1/6=900,10=7,14=-1,18=40/3(3); 2/15=1,29=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/15=1,29=3/2; 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=2,7=900,38=5/2; 7/30=1/1,2,3,16; 1/6=900,14=-1,18=40/3(-5); 2/15=1,29=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Wed May 14 13:38:46 2008, MaxMem= 5242880 cpu: 0.3 (Enter /usr/local/gaussian/g03/l101.exe) --------- charge -1 --------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 N 1 B5 2 A4 3 D3 0 H 3 B6 2 A5 1 D4 0 H 1 B7 6 A6 5 D5 0 H 2 B8 1 A7 6 D6 0 H 4 B9 3 A8 2 D7 0 H 5 B10 4 A9 3 D8 0 Ag 6 B11 1 A10 2 D9 0 Variables: B1 1.40805 B2 1.40886 B3 1.40886 B4 1.40805 B5 1.36043 B6 1.09411 B7 1.08869 B8 1.08694 B9 1.08694 B10 1.08869 B11 6.77365 A1 119.07148 A2 118.06645 A3 119.07148 A4 123.27251 A5 120.96677 A6 115.78149 A7 120.63348 A8 120.29505 A9 120.946 A10 58.62276 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 2 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 IAtWgt= 1 107 AtmWgt= 1.0078250 106.9050900 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 Leave Link 101 at Wed May 14 13:38:47 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.408 estimate D2E/DX2 ! ! B2 1.4089 estimate D2E/DX2 ! ! B3 1.4089 estimate D2E/DX2 ! ! B4 1.408 estimate D2E/DX2 ! ! B5 1.3604 estimate D2E/DX2 ! ! B6 1.0941 estimate D2E/DX2 ! ! B7 1.0887 estimate D2E/DX2 ! ! B8 1.0869 estimate D2E/DX2 ! ! B9 1.0869 estimate D2E/DX2 ! ! B10 1.0887 estimate D2E/DX2 ! ! B11 6.7737 estimate D2E/DX2 ! ! A1 119.0715 estimate D2E/DX2 ! ! A2 118.0665 estimate D2E/DX2 ! ! A3 119.0715 estimate D2E/DX2 ! ! A4 123.2725 estimate D2E/DX2 ! ! A5 120.9668 estimate D2E/DX2 ! ! A6 115.7815 estimate D2E/DX2 ! ! A7 120.6335 estimate D2E/DX2 ! ! A8 120.295 estimate D2E/DX2 ! ! A9 120.946 estimate D2E/DX2 ! ! A10 58.6228 estimate D2E/DX2 ! ! D1 0.0 estimate D2E/DX2 ! ! D2 0.0 estimate D2E/DX2 ! ! D3 0.0 estimate D2E/DX2 ! ! D4 180.0 estimate D2E/DX2 ! ! D5 180.0 estimate D2E/DX2 ! ! D6 180.0 estimate D2E/DX2 ! ! D7 180.0 estimate D2E/DX2 ! ! D8 180.0 estimate D2E/DX2 ! ! D9 0.0 estimate D2E/DX2 ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 14 13:38:47 2008, MaxMem= 5242880 cpu: 0.0 (Enter /usr/local/gaussian/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.408047( 1) 3 3 C 2 1.408861( 2) 1 119.071( 12) 4 4 C 3 1.408861( 3) 2 118.066( 13) 1 0.000( 22) 0 5 5 C 4 1.408047( 4) 3 119.071( 14) 2 0.000( 23) 0 6 6 N 1 1.360435( 5) 2 123.273( 15) 3 0.000( 24) 0 7 7 H 3 1.094107( 6) 2 120.967( 16) 1 180.000( 25) 0 8 8 H 1 1.088690( 7) 6 115.781( 17) 5 180.000( 26) 0 9 9 H 2 1.086937( 8) 1 120.633( 18) 6 180.000( 27) 0 10 10 H 4 1.086937( 9) 3 120.295( 19) 2 180.000( 28) 0 11 11 H 5 1.088690( 10) 4 120.946( 20) 3 180.000( 29) 0 12 12 Ag 6 6.773654( 11) 1 58.623( 21) 2 0.000( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.408047 3 6 0 1.231365 0.000000 2.092613 4 6 0 2.414779 0.000000 1.328139 5 6 0 2.321693 0.000000 -0.076828 6 7 0 1.137420 0.000000 -0.746364 7 1 0 1.267550 0.000000 3.186122 8 1 0 -0.933717 0.000000 -0.559837 9 1 0 -0.935249 0.000000 1.961889 10 1 0 3.384596 0.000000 1.818941 11 1 0 3.216357 0.000000 -0.697168 12 47 0 1.361442 0.000000 6.023584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408047 0.000000 3 C 2.428022 1.408861 0.000000 4 C 2.755923 2.416101 1.408861 0.000000 5 C 2.322964 2.755923 2.428022 1.408047 0.000000 6 N 1.360435 2.436229 2.840531 2.436229 1.360435 7 H 3.429002 2.183628 1.094107 2.183629 3.429002 8 H 1.088690 2.178164 3.423897 3.844071 3.291048 9 H 2.173407 1.086937 2.170553 3.409446 3.842400 10 H 3.842400 3.409446 2.170553 1.086937 2.173407 11 H 3.291048 3.844071 3.423897 2.178164 1.088690 12 Ag 6.175523 4.812141 3.933122 4.812143 6.175524 6 7 8 9 10 6 N 0.000000 7 H 3.934639 0.000000 8 H 2.079519 4.344858 0.000000 9 H 3.410365 2.520132 2.521727 0.000000 10 H 3.410365 2.520133 4.930154 4.322209 0.000000 11 H 2.079519 4.344858 4.152346 4.930154 2.521727 12 Ag 6.773654 2.839015 6.972029 4.666064 4.666066 11 12 11 H 0.000000 12 Ag 6.972031 0.000000 Interatomic angles: C1-C2-C3=119.0715 C2-C3-C4=118.0665 C3-C4-C5=119.0715 C2-C1-N6=123.2725 C2-C3-H7=120.9668 C4-C3-H7=120.9668 C2-C1-H8=120.946 N6-C1-H8=115.7815 C1-C2-H9=120.6335 C3-C2-H9=120.295 C3-C4-H10=120.295 C5-C4-H10=120.6335 C4-C5-H11=120.946 C1-N6-Ag12= 58.6228 Symmetry turned off by external request. Stoichiometry C5H5AgN(1-) Framework group CS[SG(C5H5AgN)] Deg. of freedom 21 Full point group CS Rotational constants (GHZ): 5.9105538 0.3618254 0.3409533 Leave Link 202 at Wed May 14 13:38:47 2008, MaxMem= 5242880 cpu: 0.3 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 86 basis functions, 220 primitive gaussians, 88 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 284.7982810234 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed May 14 13:38:47 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6111. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 86 RedAO= T NBF= 86 NBsUse= 86 1.00D-06 NBFU= 86 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 778 NPtTot= 109114 NUsed= 112640 NTot= 112656 NSgBfM= 88 88 88 88. Leave Link 302 at Wed May 14 13:38:49 2008, MaxMem= 5242880 cpu: 1.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 14 13:38:49 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 1456.80656391186 Leave Link 401 at Wed May 14 13:38:59 2008, MaxMem= 5242880 cpu: 10.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 112639 words used for storage of precomputed grid. IEnd= 953295 IEndB= 953295 NGot= 5242880 MDV= 5109218 LenX= 5109218 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -393.723505609518 DIIS: error= 7.54D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -393.723505609518 IErMin= 1 ErrMin= 7.54D-02 ErrMax= 7.54D-02 EMaxC= 1.00D-01 BMatC= 2.62D-01 BMatP= 2.62D-01 IDIUse=3 WtCom= 2.46D-01 WtEn= 7.54D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.043 Goal= None Shift= 0.000 GapD= 0.043 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=4.91D-02 MaxDP=1.47D+00 OVMax= 1.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 5.94D-03 CP: 9.71D-01 E= -393.438130720791 Delta-E= 0.285374888727 Rises=F Damp=T DIIS: error= 6.30D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -393.723505609518 IErMin= 2 ErrMin= 6.30D-02 ErrMax= 6.30D-02 EMaxC= 1.00D-01 BMatC= 1.07D-01 BMatP= 2.62D-01 IDIUse=3 WtCom= 3.70D-01 WtEn= 6.30D-01 Coeff-Com: -0.632D-01 0.106D+01 Coeff-En: 0.856D+00 0.144D+00 Coeff: 0.516D+00 0.484D+00 Gap= -0.266 Goal= None Shift= 0.000 RMSDP=1.31D-02 MaxDP=4.04D-01 DE= 2.85D-01 OVMax= 9.94D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.27D-02 CP: 9.29D-01 6.52D-01 E= -393.904533717319 Delta-E= -0.466402996527 Rises=F Damp=F DIIS: error= 3.87D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -393.904533717319 IErMin= 3 ErrMin= 3.87D-02 ErrMax= 3.87D-02 EMaxC= 1.00D-01 BMatC= 1.17D-01 BMatP= 1.07D-01 IDIUse=3 WtCom= 6.13D-01 WtEn= 3.87D-01 Coeff-Com: 0.225D-01 0.488D+00 0.489D+00 Coeff-En: 0.236D+00 0.000D+00 0.764D+00 Coeff: 0.105D+00 0.299D+00 0.595D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=7.02D-03 MaxDP=8.25D-02 DE=-4.66D-01 OVMax= 1.09D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 4.42D-03 CP: 9.53D-01 4.32D-01 5.96D-01 E= -394.027999611505 Delta-E= -0.123465894186 Rises=F Damp=F DIIS: error= 2.01D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -394.027999611505 IErMin= 4 ErrMin= 2.01D-02 ErrMax= 2.01D-02 EMaxC= 1.00D-01 BMatC= 2.10D-02 BMatP= 1.07D-01 IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01 Coeff-Com: -0.162D+00 0.273D+00 0.251D+00 0.638D+00 Coeff-En: 0.000D+00 0.000D+00 0.119D-01 0.988D+00 Coeff: -0.129D+00 0.218D+00 0.203D+00 0.708D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.11D-03 MaxDP=4.39D-02 DE=-1.23D-01 OVMax= 5.87D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.21D-03 CP: 9.48D-01 4.95D-01 7.03D-01 7.82D-01 E= -394.040677629036 Delta-E= -0.012678017531 Rises=F Damp=F DIIS: error= 1.52D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -394.040677629036 IErMin= 5 ErrMin= 1.52D-02 ErrMax= 1.52D-02 EMaxC= 1.00D-01 BMatC= 9.97D-03 BMatP= 2.10D-02 IDIUse=3 WtCom= 8.48D-01 WtEn= 1.52D-01 Coeff-Com: -0.216D+00 0.220D+00 0.629D-01 0.477D+00 0.456D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.149D+00 0.851D+00 Coeff: -0.183D+00 0.187D+00 0.533D-01 0.427D+00 0.516D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=8.51D-04 MaxDP=2.04D-02 DE=-1.27D-02 OVMax= 2.37D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.81D-04 CP: 9.48D-01 4.89D-01 6.87D-01 8.75D-01 4.97D-01 E= -394.045858323035 Delta-E= -0.005180693999 Rises=F Damp=F DIIS: error= 1.39D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -394.045858323035 IErMin= 6 ErrMin= 1.39D-02 ErrMax= 1.39D-02 EMaxC= 1.00D-01 BMatC= 4.93D-03 BMatP= 9.97D-03 IDIUse=3 WtCom= 8.61D-01 WtEn= 1.39D-01 Coeff-Com: -0.203D+00 0.206D+00-0.495D-02 0.156D+00 0.252D+00 0.593D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.174D+00 0.177D+00-0.426D-02 0.135D+00 0.217D+00 0.650D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.91D-04 MaxDP=5.76D-03 DE=-5.18D-03 OVMax= 5.48D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.14D-04 CP: 9.48D-01 4.91D-01 6.90D-01 8.70D-01 6.03D-01 CP: 8.31D-01 E= -394.046136413040 Delta-E= -0.000278090005 Rises=F Damp=F DIIS: error= 1.36D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -394.046136413040 IErMin= 7 ErrMin= 1.36D-02 ErrMax= 1.36D-02 EMaxC= 1.00D-01 BMatC= 4.69D-03 BMatP= 4.93D-03 IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 Coeff-Com: -0.194D+00 0.199D+00-0.224D-01 0.496D-01 0.827D-01 0.397D+00 Coeff-Com: 0.489D+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: -0.167D+00 0.172D+00-0.193D-01 0.428D-01 0.714D-01 0.342D+00 Coeff: 0.558D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=2.86D-03 DE=-2.78D-04 OVMax= 3.85D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.91D-05 CP: 9.48D-01 4.92D-01 6.90D-01 8.78D-01 5.98D-01 CP: 9.80D-01 3.27D-01 E= -394.046541782750 Delta-E= -0.000405369709 Rises=F Damp=F DIIS: error= 1.33D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -394.046541782750 IErMin= 8 ErrMin= 1.33D-02 ErrMax= 1.33D-02 EMaxC= 1.00D-01 BMatC= 4.35D-03 BMatP= 4.69D-03 IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01 Coeff-Com: -0.139D+00 0.150D+00-0.924D-02-0.444D-01-0.526D+00-0.253D+01 Coeff-Com: 0.399D+00 0.370D+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 0.100D+01 Coeff: -0.121D+00 0.130D+00-0.802D-02-0.385D-01-0.456D+00-0.220D+01 Coeff: 0.346D+00 0.334D+01 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.67D-04 MaxDP=1.21D-02 DE=-4.05D-04 OVMax= 6.15D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 9.65D-05 CP: 9.47D-01 5.04D-01 6.96D-01 9.17D-01 6.78D-01 CP: 1.46D+00 1.60D+00 3.00D+00 E= -394.048879492428 Delta-E= -0.002337709678 Rises=F Damp=F DIIS: error= 9.68D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -394.048879492428 IErMin= 9 ErrMin= 9.68D-03 ErrMax= 9.68D-03 EMaxC= 1.00D-01 BMatC= 2.34D-03 BMatP= 4.35D-03 IDIUse=3 WtCom= 9.03D-01 WtEn= 9.68D-02 Coeff-Com: -0.214D-01 0.297D-01 0.438D-02-0.940D-01-0.674D+00-0.327D+01 Coeff-Com: -0.452D+00 0.345D+01 0.202D+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: -0.193D-01 0.269D-01 0.396D-02-0.849D-01-0.608D+00-0.295D+01 Coeff: -0.408D+00 0.312D+01 0.192D+01 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=9.02D-04 MaxDP=2.83D-02 DE=-2.34D-03 OVMax= 1.33D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 3.49D-04 CP: 9.45D-01 5.31D-01 7.11D-01 1.01D+00 8.77D-01 CP: 2.75D+00 3.00D+00 3.00D+00 3.00D+00 E= -394.051548364414 Delta-E= -0.002668871987 Rises=F Damp=F DIIS: error= 1.34D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -394.051548364414 IErMin=10 ErrMin= 1.34D-03 ErrMax= 1.34D-03 EMaxC= 1.00D-01 BMatC= 5.31D-05 BMatP= 2.34D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: -0.743D-02 0.882D-02-0.225D-02-0.266D-01-0.118D+00-0.542D+00 Coeff-Com: -0.262D+00 0.142D+00 0.116D+01 0.651D+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 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.733D-02 0.870D-02-0.222D-02-0.262D-01-0.116D+00-0.535D+00 Coeff: -0.259D+00 0.140D+00 0.114D+01 0.656D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=3.60D-03 DE=-2.67D-03 OVMax= 2.15D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 5.95D-05 CP: 9.45D-01 5.34D-01 7.13D-01 1.02D+00 9.06D-01 CP: 2.93D+00 3.00D+00 3.00D+00 3.00D+00 1.14D+00 E= -394.051597035938 Delta-E= -0.000048671524 Rises=F Damp=F DIIS: error= 8.33D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -394.051597035938 IErMin=11 ErrMin= 8.33D-04 ErrMax= 8.33D-04 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 5.31D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.33D-03 Coeff-Com: -0.296D-03 0.196D-03 0.860D-03 0.608D-02 0.208D-01 0.728D-01 Coeff-Com: -0.332D-01-0.219D+00 0.103D+00 0.142D+00 0.907D+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 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.293D-03 0.195D-03 0.852D-03 0.603D-02 0.206D-01 0.722D-01 Coeff: -0.329D-01-0.217D+00 0.102D+00 0.141D+00 0.908D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=8.55D-05 MaxDP=2.28D-03 DE=-4.87D-05 OVMax= 1.49D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 3.02D-05 CP: 9.45D-01 5.37D-01 7.14D-01 1.03D+00 9.22D-01 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.27D+00 CP: 1.37D+00 E= -394.051615618783 Delta-E= -0.000018582844 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -394.051615618783 IErMin=12 ErrMin= 1.83D-05 ErrMax= 1.83D-05 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 1.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-04-0.512D-04 0.395D-03 0.316D-02 0.117D-01 0.421D-01 Coeff-Com: -0.383D-02-0.651D-01-0.202D-01 0.223D-01 0.302D+00 0.707D+00 Coeff: -0.317D-04-0.512D-04 0.395D-03 0.316D-02 0.117D-01 0.421D-01 Coeff: -0.383D-02-0.651D-01-0.202D-01 0.223D-01 0.302D+00 0.707D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=4.74D-06 MaxDP=1.20D-04 DE=-1.86D-05 OVMax= 2.43D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 3.61D-06 CP: 9.45D-01 5.37D-01 7.14D-01 1.03D+00 9.23D-01 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.27D+00 CP: 1.34D+00 9.45D-01 E= -394.051615671064 Delta-E= -0.000000052281 Rises=F Damp=F DIIS: error= 4.06D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -394.051615671064 IErMin=13 ErrMin= 4.06D-06 ErrMax= 4.06D-06 EMaxC= 1.00D-01 BMatC= 7.74D-10 BMatP= 2.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-04 0.519D-04 0.550D-05 0.323D-03 0.173D-02 0.654D-02 Coeff-Com: -0.875D-03-0.690D-02-0.223D-02 0.148D-03 0.923D-02 0.146D+00 Coeff-Com: 0.846D+00 Coeff: -0.662D-04 0.519D-04 0.550D-05 0.323D-03 0.173D-02 0.654D-02 Coeff: -0.875D-03-0.690D-02-0.223D-02 0.148D-03 0.923D-02 0.146D+00 Coeff: 0.846D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=2.91D-05 DE=-5.23D-08 OVMax= 4.76D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 6.58D-07 CP: 9.45D-01 5.37D-01 7.14D-01 1.03D+00 9.23D-01 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.27D+00 CP: 1.34D+00 9.45D-01 8.42D-01 E= -394.051615672119 Delta-E= -0.000000001055 Rises=F Damp=F DIIS: error= 4.91D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -394.051615672119 IErMin=13 ErrMin= 4.06D-06 ErrMax= 4.91D-06 EMaxC= 1.00D-01 BMatC= 5.96D-10 BMatP= 7.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-05 0.488D-05-0.526D-05-0.242D-04-0.603D-04-0.277D-03 Coeff-Com: -0.449D-04 0.349D-03 0.573D-03-0.857D-03-0.772D-02-0.187D-02 Coeff-Com: 0.160D+00 0.850D+00 Coeff: -0.399D-05 0.488D-05-0.526D-05-0.242D-04-0.603D-04-0.277D-03 Coeff: -0.449D-04 0.349D-03 0.573D-03-0.857D-03-0.772D-02-0.187D-02 Coeff: 0.160D+00 0.850D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=4.63D-07 MaxDP=1.31D-05 DE=-1.06D-09 OVMax= 6.65D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 9.45D-01 5.37D-01 7.14D-01 1.03D+00 9.23D-01 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.27D+00 CP: 1.34D+00 9.51D-01 8.82D-01 8.94D-01 E= -394.051615672595 Delta-E= -0.000000000477 Rises=F Damp=F DIIS: error= 4.52D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -394.051615672595 IErMin=15 ErrMin= 4.52D-07 ErrMax= 4.52D-07 EMaxC= 1.00D-01 BMatC= 7.15D-12 BMatP= 5.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-05 0.195D-05-0.329D-05-0.214D-04-0.729D-04-0.309D-03 Coeff-Com: -0.152D-04 0.354D-03 0.412D-03-0.552D-03-0.497D-02-0.443D-02 Coeff-Com: 0.803D-01 0.504D+00 0.425D+00 Coeff: -0.110D-05 0.195D-05-0.329D-05-0.214D-04-0.729D-04-0.309D-03 Coeff: -0.152D-04 0.354D-03 0.412D-03-0.552D-03-0.497D-02-0.443D-02 Coeff: 0.803D-01 0.504D+00 0.425D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.76D-08 MaxDP=8.47D-07 DE=-4.77D-10 OVMax= 8.83D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 2.55D-08 CP: 9.45D-01 5.37D-01 7.14D-01 1.03D+00 9.23D-01 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.27D+00 CP: 1.34D+00 9.52D-01 8.85D-01 8.94D-01 1.00D+00 E= -394.051615672650 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -394.051615672650 IErMin=16 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 9.06D-13 BMatP= 7.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-06-0.228D-06-0.662D-07-0.252D-05-0.135D-04-0.542D-04 Coeff-Com: -0.228D-05 0.517D-04 0.389D-04-0.356D-04-0.142D-03-0.151D-02 Coeff-Com: -0.734D-02-0.248D-01 0.159D+00 0.875D+00 Coeff: 0.343D-06-0.228D-06-0.662D-07-0.252D-05-0.135D-04-0.542D-04 Coeff: -0.228D-05 0.517D-04 0.389D-04-0.356D-04-0.142D-03-0.151D-02 Coeff: -0.734D-02-0.248D-01 0.159D+00 0.875D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=6.68D-07 DE=-5.51D-11 OVMax= 5.25D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 5.09D-09 CP: 9.45D-01 5.37D-01 7.14D-01 1.03D+00 9.23D-01 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.27D+00 CP: 1.34D+00 9.52D-01 8.87D-01 8.99D-01 1.08D+00 CP: 9.55D-01 E= -394.051615672551 Delta-E= 0.000000000099 Rises=F Damp=F DIIS: error= 1.97D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -394.051615672650 IErMin=17 ErrMin= 1.97D-08 ErrMax= 1.97D-08 EMaxC= 1.00D-01 BMatC= 1.01D-14 BMatP= 9.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-6.99D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.08D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.581D-07 0.123D-06 0.651D-07 0.788D-06 0.120D-05-0.289D-05 Coeff-Com: -0.250D-05 0.898D-05 0.910D-04-0.295D-04-0.155D-02-0.106D-01 Coeff-Com: 0.101D-02 0.495D-01 0.962D+00 Coeff: 0.581D-07 0.123D-06 0.651D-07 0.788D-06 0.120D-05-0.289D-05 Coeff: -0.250D-05 0.898D-05 0.910D-04-0.295D-04-0.155D-02-0.106D-01 Coeff: 0.101D-02 0.495D-01 0.962D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.99D-09 MaxDP=5.86D-08 DE= 9.90D-11 OVMax= 7.73D-08 SCF Done: E(RB+HF-LYP) = -394.051615673 A.U. after 17 cycles Convg = 0.2991D-08 -V/T = 2.3105 S**2 = 0.0000 KE= 3.006797600633D+02 PE=-1.468014907621D+03 EE= 4.884852508622D+02 Leave Link 502 at Wed May 14 13:41:36 2008, MaxMem= 5242880 cpu: 156.3 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.23975 -10.13623 -10.13622 -10.10757 -10.10755 Alpha occ. eigenvalues -- -10.10338 -3.35205 -1.99058 -1.98953 -1.98945 Alpha occ. eigenvalues -- -0.85054 -0.70265 -0.66814 -0.53323 -0.52748 Alpha occ. eigenvalues -- -0.42633 -0.38105 -0.37534 -0.33825 -0.29900 Alpha occ. eigenvalues -- -0.29356 -0.26764 -0.18567 -0.17127 -0.15565 Alpha occ. eigenvalues -- -0.08035 -0.07991 -0.07976 -0.07869 -0.07865 Alpha occ. eigenvalues -- 0.02651 Alpha virt. eigenvalues -- 0.06874 0.07699 0.12639 0.12935 0.13039 Alpha virt. eigenvalues -- 0.22399 0.23691 0.25172 0.25806 0.26784 Alpha virt. eigenvalues -- 0.27072 0.27689 0.28152 0.28228 0.33042 Alpha virt. eigenvalues -- 0.34911 0.37796 0.39308 0.41347 0.42860 Alpha virt. eigenvalues -- 0.44333 0.46141 0.46550 0.49366 0.51240 Alpha virt. eigenvalues -- 0.51587 0.53909 0.55205 0.55470 0.56574 Alpha virt. eigenvalues -- 0.59245 0.66912 0.68320 0.72562 0.75328 Alpha virt. eigenvalues -- 0.75717 0.77485 0.79701 0.79913 0.80227 Alpha virt. eigenvalues -- 0.80822 0.81321 0.81750 0.86859 0.99181 Alpha virt. eigenvalues -- 1.16445 1.17619 1.19900 1.22898 1.28957 Alpha virt. eigenvalues -- 1.29042 1.45388 1.47712 1.58911 1.77130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.453088 0.393325 -0.095662 -0.042072 -0.231065 0.525344 2 C 0.393325 5.207869 0.508574 -0.049596 -0.042071 -0.048474 3 C -0.095662 0.508574 5.123435 0.508563 -0.095682 -0.037474 4 C -0.042072 -0.049596 0.508563 5.207874 0.393297 -0.048469 5 C -0.231065 -0.042071 -0.095682 0.393297 5.453138 0.525353 6 N 0.525344 -0.048474 -0.037474 -0.048469 0.525353 6.194709 7 H 0.004006 -0.020293 0.286268 -0.020299 0.004007 -0.000329 8 H 0.329169 -0.058358 0.004869 -0.001867 0.008269 -0.034451 9 H -0.020074 0.295461 -0.011383 0.006202 0.001531 0.003609 10 H 0.001531 0.006203 -0.011382 0.295452 -0.020080 0.003609 11 H 0.008267 -0.001866 0.004870 -0.058361 0.329171 -0.034452 12 Ag 0.000168 0.005695 -0.062833 0.005708 0.000169 -0.000346 7 8 9 10 11 12 1 C 0.004006 0.329169 -0.020074 0.001531 0.008267 0.000168 2 C -0.020293 -0.058358 0.295461 0.006203 -0.001866 0.005695 3 C 0.286268 0.004869 -0.011383 -0.011382 0.004870 -0.062833 4 C -0.020299 -0.001867 0.006202 0.295452 -0.058361 0.005708 5 C 0.004007 0.008269 0.001531 -0.020080 0.329171 0.000169 6 N -0.000329 -0.034451 0.003609 0.003609 -0.034452 -0.000346 7 H 0.395864 -0.000053 -0.001328 -0.001328 -0.000053 0.051134 8 H -0.000053 0.535012 0.004206 0.000006 0.000026 0.000047 9 H -0.001328 0.004206 0.489253 -0.000072 0.000006 0.002817 10 H -0.001328 0.000006 -0.000072 0.489273 0.004207 0.002813 11 H -0.000053 0.000026 0.000006 0.004207 0.535014 0.000048 12 Ag 0.051134 0.000047 0.002817 0.002813 0.000048 19.967021 Mulliken atomic charges: 1 1 C -0.326024 2 C -0.196467 3 C -0.122162 4 C -0.196431 5 C -0.326036 6 N -0.048628 7 H 0.302403 8 H 0.213123 9 H 0.229773 10 H 0.229768 11 H 0.213122 12 Ag -0.972440 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.112901 2 C 0.033306 3 C 0.180241 4 C 0.033337 5 C -0.112915 6 N -0.048628 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.972440 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 3503.6166 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3778 Y= 0.0000 Z= -24.0570 Tot= 24.8880 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.6263 YY= -66.6206 ZZ= -227.3558 XY= 0.0000 XZ= -33.5562 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 53.5746 YY= 53.5803 ZZ= -107.1549 XY= 0.0000 XZ= -33.5562 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -233.0448 YYY= 0.0000 ZZZ= -1567.8594 XYY= -83.9581 XXY= 0.0000 XXZ= -238.2438 XZZ= -303.4031 YZZ= 0.0000 YYZ= -197.5412 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -903.6762 YYYY= -111.1819 ZZZZ=-12647.9959 XXXY= 0.0000 XXXZ= -836.0437 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2126.4499 ZZZY= 0.0000 XXYY= -189.4814 XXZZ= -1555.0047 YYZZ= -1130.4249 XXYZ= 0.0000 YYXZ= -264.2223 ZZXY= 0.0000 N-N= 2.847982810234D+02 E-N=-1.468014908641D+03 KE= 3.006797600633D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 14 13:41:37 2008, MaxMem= 5242880 cpu: 0.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6111. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed May 14 13:41:39 2008, MaxMem= 5242880 cpu: 1.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 14 13:41:39 2008, MaxMem= 5242880 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Wed May 14 13:41:54 2008, MaxMem= 5242880 cpu: 14.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-2.50920095D+00 1.60645079D-13-9.46473786D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013937 0.000000000 -0.000021039 2 6 -0.000023508 0.000000000 0.000023483 3 6 0.000003156 0.000000000 -0.000003488 4 6 -0.000019881 0.000000000 -0.000014595 5 6 0.000012060 0.000000000 0.000018699 6 7 0.000009870 0.000000000 0.000003296 7 1 0.000115107 0.000000000 0.000019851 8 1 0.000003522 0.000000000 -0.000000381 9 1 -0.000004637 0.000000000 0.000008651 10 1 -0.000004783 0.000000000 -0.000018614 11 1 0.000000862 0.000000000 -0.000001192 12 47 -0.000105704 0.000000000 -0.000014671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115107 RMS 0.000028130 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000033( 1) 3 C 2 0.000093( 2) 1 -0.000424( 12) 4 C 3 -0.000001( 3) 2 -0.000052( 13) 1 0.000000( 22) 0 5 C 4 -0.000018( 4) 3 0.000030( 14) 2 0.000000( 23) 0 6 N 1 -0.000074( 5) 2 -0.001191( 15) 3 0.000000( 24) 0 7 H 3 0.000024( 6) 2 0.000237( 16) 1 0.000000( 25) 0 8 H 1 -0.000003( 7) 6 -0.000004( 17) 5 0.000000( 26) 0 9 H 2 0.000008( 8) 1 0.000010( 18) 6 0.000000( 27) 0 10 H 4 -0.000013( 9) 3 0.000030( 19) 2 0.000000( 28) 0 11 H 5 0.000001( 10) 4 0.000001( 20) 3 0.000000( 29) 0 12 Ag 6 -0.000018( 11) 1 -0.001346( 21) 2 0.000000( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001346103 RMS 0.000340953 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.857029D+00 2 0.000000D+00 0.197819D+00 3 -0.517296D-01 0.000000D+00 0.889922D+00 4 -0.182964D+00 0.000000D+00 -0.548801D-02 0.810360D+00 5 0.000000D+00 -0.928974D-01 0.000000D+00 0.000000D+00 0.186924D+00 6 0.565459D-02 0.000000D+00 -0.443125D+00 0.127122D-01 0.000000D+00 7 0.171476D-01 0.000000D+00 0.000000D+00 -0.379548D+00 0.000000D+00 8 0.000000D+00 0.113830D-01 0.000000D+00 0.000000D+00 -0.877493D-01 9 -0.308443D-01 0.000000D+00 0.000000D+00 -0.105832D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 -0.929924D-02 0.000000D+00 11 0.000000D+00 -0.796511D-02 0.000000D+00 0.000000D+00 0.106464D-01 12 0.000000D+00 0.000000D+00 0.000000D+00 -0.143953D-01 0.000000D+00 13 -0.102131D-01 0.000000D+00 -0.155642D-01 0.000000D+00 0.000000D+00 14 0.000000D+00 0.141291D-01 0.000000D+00 0.000000D+00 -0.796511D-02 15 0.180648D-01 0.000000D+00 0.275299D-01 0.000000D+00 0.000000D+00 16 -0.408076D+00 0.000000D+00 0.186984D+00 0.200503D-01 0.000000D+00 17 0.000000D+00 -0.838130D-01 0.000000D+00 0.000000D+00 0.197298D-01 18 0.143554D+00 0.000000D+00 -0.304776D+00 0.305556D-01 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.141157D-01 0.000000D+00 20 0.000000D+00 0.478184D-02 0.000000D+00 0.000000D+00 0.147947D-01 21 0.000000D+00 0.000000D+00 0.000000D+00 -0.467105D-03 0.000000D+00 22 -0.283675D+00 0.000000D+00 -0.107854D+00 0.150300D-01 0.000000D+00 23 0.000000D+00 -0.631546D-01 0.000000D+00 0.000000D+00 0.149652D-01 24 -0.110027D+00 0.000000D+00 -0.169761D+00 -0.250676D-01 0.000000D+00 25 0.149170D-01 0.000000D+00 0.000000D+00 -0.287745D+00 0.000000D+00 26 0.000000D+00 0.141260D-01 0.000000D+00 0.000000D+00 -0.622694D-01 27 0.251897D-01 0.000000D+00 0.000000D+00 0.107982D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.473191D-02 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.000000D+00 0.523157D-02 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 -0.416559D-02 0.000000D+00 -0.634815D-02 0.000000D+00 0.000000D+00 35 0.000000D+00 0.359306D-03 0.000000D+00 0.000000D+00 -0.911146D-03 36 0.137843D-03 0.000000D+00 0.210065D-03 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.827287D+00 7 -0.117612D+00 0.826940D+00 8 0.000000D+00 0.000000D+00 0.183382D+00 9 -0.241425D+00 -0.912888D-03 0.000000D+00 0.799384D+00 10 0.167270D-01 -0.364204D+00 0.000000D+00 0.113966D+00 0.808757D+00 11 0.000000D+00 0.000000D+00 -0.877493D-01 0.000000D+00 0.000000D+00 12 0.258936D-01 0.125747D+00 0.000000D+00 -0.256769D+00 -0.114846D-01 13 0.000000D+00 0.191073D-01 0.000000D+00 0.295784D-01 -0.184112D+00 14 0.000000D+00 0.000000D+00 0.113830D-01 0.000000D+00 0.000000D+00 15 0.000000D+00 -0.126595D-02 0.000000D+00 -0.195971D-02 -0.116728D-01 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.179470D-01 17 0.000000D+00 0.000000D+00 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0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.523157D-02 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.473191D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 -0.991631D-01 0.131902D-01 0.000000D+00 -0.873914D-03 29 -0.622694D-01 0.000000D+00 0.000000D+00 0.141260D-01 0.000000D+00 30 0.000000D+00 -0.155746D+00 -0.260637D-01 0.000000D+00 0.172684D-02 31 0.000000D+00 -0.110101D-02 -0.268805D+00 0.000000D+00 0.114417D+00 32 0.149652D-01 0.000000D+00 0.000000D+00 -0.631545D-01 0.000000D+00 33 0.000000D+00 -0.158790D-02 0.116589D+00 0.000000D+00 -0.184631D+00 34 0.000000D+00 0.000000D+00 -0.373681D-02 0.000000D+00 0.660965D-02 35 -0.911146D-03 0.000000D+00 0.000000D+00 0.359308D-03 0.000000D+00 36 0.000000D+00 0.000000D+00 0.123654D-03 0.000000D+00 -0.218718D-03 16 17 18 19 20 16 0.811671D+00 17 0.000000D+00 0.113524D+00 18 -0.886694D-02 0.000000D+00 0.544010D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.751508D-01 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.356176D-01 21 0.000000D+00 0.000000D+00 0.000000D+00 0.887741D-02 0.000000D+00 22 -0.853436D-02 0.000000D+00 -0.130059D-01 0.000000D+00 0.000000D+00 23 0.000000D+00 0.711706D-02 0.000000D+00 0.000000D+00 0.000000D+00 24 0.142339D-01 0.000000D+00 0.216917D-01 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.521826D-02 0.000000D+00 0.000000D+00 -0.627040D-02 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.521826D-02 0.000000D+00 0.000000D+00 -0.627040D-02 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 -0.848326D-02 0.000000D+00 0.150052D-01 0.000000D+00 0.000000D+00 32 0.000000D+00 0.711706D-02 0.000000D+00 0.000000D+00 0.000000D+00 33 -0.122347D-01 0.000000D+00 0.216406D-01 0.000000D+00 0.000000D+00 34 0.485278D-02 0.000000D+00 -0.202029D-03 0.000000D+00 0.000000D+00 35 0.000000D+00 -0.210119D-02 0.000000D+00 0.000000D+00 0.000000D+00 36 -0.202026D-03 0.000000D+00 -0.124575D-02 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.343129D+00 22 0.000000D+00 0.277179D+00 23 0.000000D+00 0.000000D+00 0.362752D-01 24 0.000000D+00 0.120860D+00 0.000000D+00 0.148069D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.280072D+00 26 0.000000D+00 0.000000D+00 -0.635669D-02 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.120939D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 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35 31 0.260670D+00 32 0.000000D+00 0.362752D-01 33 -0.128321D+00 0.000000D+00 0.164579D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.304962D-02 35 0.000000D+00 0.109416D-02 0.000000D+00 0.000000D+00 0.101655D-02 36 0.000000D+00 0.000000D+00 0.000000D+00 -0.594702D-04 0.000000D+00 36 36 0.125441D-02 Force constants in internal coordinates: 1 2 3 4 5 1 0.675494D+00 2 0.259283D+00 0.970407D+00 3 0.145880D-01 0.246222D+00 0.663736D+00 4 -0.242932D+00 -0.289168D+00 -0.326440D-01 0.698470D+00 5 -0.125384D-01 -0.242865D+00 -0.220749D+00 0.304203D-01 0.748212D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.135059D+01 0.243122D+01 0.972997D+00 -0.148189D+01 -0.956952D+00 13 0.102654D+01 0.242377D+01 0.129300D+01 -0.116989D+01 -0.127823D+01 14 0.264942D+00 0.117849D+01 0.865113D+00 -0.343765D+00 -0.858828D+00 15 0.904970D+00 0.120559D+01 0.244985D+00 -0.960920D+00 -0.236127D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.541773D-01 -0.445833D-03 -0.551258D-01 -0.520339D-01 0.553313D-01 21 0.846521D-01 -0.696614D-03 -0.861340D-01 -0.813030D-01 0.864551D-01 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 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0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 13 14 15 11 0.125244D-02 12 0.000000D+00 0.120552D+02 13 0.000000D+00 0.111296D+02 0.120001D+02 14 0.000000D+00 0.517542D+01 0.611267D+01 0.419505D+01 15 0.000000D+00 0.624152D+01 0.526927D+01 0.197958D+01 0.431995D+01 16 0.000000D+00 0.000000D+00 0.160000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.160000D+00 18 0.000000D+00 0.160000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.160000D+00 0.000000D+00 20 0.000000D+00 -0.825089D-02 -0.173942D+00 -0.250852D+00 0.732488D-01 21 0.000000D+00 0.237108D+00 -0.217844D-01 -0.141956D+00 0.364451D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.320000D+00 17 0.000000D+00 0.320000D+00 18 0.000000D+00 0.000000D+00 0.320000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.320000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.320000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.500000D+00 22 0.000000D+00 0.135642D+01 23 0.000000D+00 0.813032D+00 0.657718D+00 24 0.000000D+00 0.910988D+00 0.529484D+00 0.802029D+00 25 0.000000D+00 -0.734791D-01 -0.197154D-01 0.196470D-01 0.111948D+00 26 0.000000D+00 0.205268D+00 0.104131D+00 0.174762D+00 0.000000D+00 27 0.000000D+00 -0.613910D-01 -0.211765D-01 -0.112425D+00 -0.196470D-01 28 0.000000D+00 0.624495D-01 -0.312855D-01 0.198921D-01 -0.197154D-01 29 0.000000D+00 0.644742D-01 0.105991D+00 0.319589D-01 0.000000D+00 30 0.000000D+00 -0.270694D-01 -0.152056D-01 0.647839D-03 0.000000D+00 26 27 28 29 30 26 0.124493D+00 27 -0.208125D-01 0.112120D+00 28 0.000000D+00 0.000000D+00 0.112902D+00 29 0.000000D+00 0.000000D+00 -0.198921D-01 0.112938D+00 30 0.221515D-01 0.000000D+00 0.000000D+00 0.210984D-01 0.121407D+00 Leave Link 716 at Wed May 14 13:41:54 2008, MaxMem= 5242880 cpu: 0.2 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00125 0.03046 0.05376 0.06179 0.08221 Eigenvalues --- 0.09540 0.13749 0.19879 0.20268 0.21274 Eigenvalues --- 0.26580 0.27018 0.29943 0.31460 0.34342 Eigenvalues --- 0.34964 0.34964 0.35169 0.35169 0.41052 Eigenvalues --- 0.44209 0.44312 0.45787 0.46965 0.52891 Eigenvalues --- 0.53121 0.64914 2.57801 3.29289 29.90987 RFO step: Lambda=-4.85101442D-06. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.66082 0.00003 0.00000 0.00044 0.00044 2.66127 B2 2.66236 0.00009 0.00000 0.00019 0.00019 2.66255 B3 2.66236 0.00000 0.00000 -0.00040 -0.00040 2.66197 B4 2.66082 -0.00002 0.00000 -0.00040 -0.00040 2.66043 B5 2.57085 -0.00007 0.00000 0.00019 0.00019 2.57104 B6 2.06756 0.00002 0.00000 0.00007 0.00007 2.06763 B7 2.05733 0.00000 0.00000 -0.00001 -0.00001 2.05732 B8 2.05401 0.00001 0.00000 0.00002 0.00002 2.05404 B9 2.05401 -0.00001 0.00000 -0.00004 -0.00004 2.05398 B10 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 B11 12.80035 -0.00002 0.00000 -0.01444 -0.01444 12.78591 A1 2.07819 -0.00042 0.00000 0.00062 0.00062 2.07881 A2 2.06065 -0.00005 0.00000 -0.00014 -0.00014 2.06051 A3 2.07819 0.00003 0.00000 -0.00025 -0.00025 2.07794 A4 2.15151 -0.00119 0.00000 -0.00087 -0.00087 2.15064 A5 2.11127 0.00024 0.00000 0.00081 0.00081 2.11208 A6 2.02077 0.00000 0.00000 0.00042 0.00042 2.02119 A7 2.10545 0.00001 0.00000 -0.00028 -0.00028 2.10517 A8 2.09954 0.00003 0.00000 0.00022 0.00022 2.09976 A9 2.11091 0.00000 0.00000 -0.00029 -0.00029 2.11061 A10 1.02316 -0.00135 0.00000 -0.00267 -0.00267 1.02049 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001346 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.014443 0.001800 NO RMS Displacement 0.002699 0.001200 NO Predicted change in Energy=-2.425505D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 14 13:42:00 2008, MaxMem= 5242880 cpu: 0.4 (Enter /usr/local/gaussian/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.408282( 1) 3 3 C 2 1.408963( 2) 1 119.107( 12) 4 4 C 3 1.408652( 3) 2 118.058( 13) 1 0.000( 22) 0 5 5 C 4 1.407838( 4) 3 119.057( 14) 2 0.000( 23) 0 6 6 N 1 1.360535( 5) 2 123.223( 15) 3 0.000( 24) 0 7 7 H 3 1.094144( 6) 2 121.013( 16) 1 180.000( 25) 0 8 8 H 1 1.088686( 7) 6 115.806( 17) 5 180.000( 26) 0 9 9 H 2 1.086949( 8) 1 120.618( 18) 6 180.000( 27) 0 10 10 H 4 1.086918( 9) 3 120.308( 19) 2 180.000( 28) 0 11 11 H 5 1.088692( 10) 4 120.929( 20) 3 180.000( 29) 0 12 12 Ag 6 6.766011( 11) 1 58.470( 21) 2 0.000( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.408282 3 6 0 1.231029 0.000000 2.093661 4 6 0 2.414633 0.000000 1.329866 5 6 0 2.321881 0.000000 -0.074913 6 7 0 1.138153 0.000000 -0.745428 7 1 0 1.267424 0.000000 3.187199 8 1 0 -0.933462 0.000000 -0.560254 9 1 0 -0.935413 0.000000 1.961871 10 1 0 3.384306 0.000000 1.820911 11 1 0 3.216870 0.000000 -0.694787 12 47 0 1.337986 0.000000 6.017631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408282 0.000000 3 C 2.428755 1.408963 0.000000 4 C 2.756628 2.415906 1.408652 0.000000 5 C 2.323089 2.755176 2.427482 1.407838 0.000000 6 N 1.360535 2.435951 2.840608 2.436442 1.360442 7 H 3.429956 2.184241 1.094144 2.183066 3.428302 8 H 1.088686 2.178643 3.424659 3.844776 3.291324 9 H 2.173462 1.086949 2.170447 3.409141 3.841673 10 H 3.843077 3.409368 2.170482 1.086918 2.173223 11 H 3.291046 3.843326 3.423304 2.177798 1.088692 12 Ag 6.164584 4.799615 3.925428 4.809814 6.171478 6 7 8 9 10 6 N 0.000000 7 H 3.934751 0.000000 8 H 2.079875 4.345953 0.000000 9 H 3.410153 2.520698 2.522126 0.000000 10 H 3.410469 2.519510 4.930829 4.322018 0.000000 11 H 2.079334 4.343980 4.152513 4.929431 2.521264 12 Ag 6.766011 2.831311 6.959027 4.649466 4.669034 11 12 11 H 0.000000 12 Ag 6.970421 0.000000 Interatomic angles: C1-C2-C3=119.107 C2-C3-C4=118.0583 C3-C4-C5=119.0571 C2-C1-N6=123.2226 C2-C3-H7=121.0132 C4-C3-H7=120.9285 C2-C1-H8=120.9717 N6-C1-H8=115.8057 C1-C2-H9=120.6176 C3-C2-H9=120.2754 C3-C4-H10=120.3075 C5-C4-H10=120.6353 C4-C5-H11=120.9291 C1-N6-Ag12= 58.4699 Symmetry turned off by external request. Stoichiometry C5H5AgN(1-) Framework group CS[SG(C5H5AgN)] Deg. of freedom 21 Full point group CS Rotational constants (GHZ): 5.9106893 0.3627932 0.3418130 Leave Link 202 at Wed May 14 13:42:02 2008, MaxMem= 5242880 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 86 basis functions, 220 primitive gaussians, 88 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 284.9206234549 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed May 14 13:42:03 2008, MaxMem= 5242880 cpu: 0.8 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6111. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 86 RedAO= T NBF= 86 NBsUse= 86 1.00D-06 NBFU= 86 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 778 NPtTot= 109114 NUsed= 112640 NTot= 112656 NSgBfM= 88 88 88 88. Leave Link 302 at Wed May 14 13:42:04 2008, MaxMem= 5242880 cpu: 1.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 14 13:42:04 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/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 Wed May 14 13:42:05 2008, MaxMem= 5242880 cpu: 0.5 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 112639 words used for storage of precomputed grid. IEnd= 953295 IEndB= 953295 NGot= 5242880 MDV= 5109218 LenX= 5109218 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -394.051617056704 DIIS: error= 5.85D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -394.051617056704 IErMin= 1 ErrMin= 5.85D-05 ErrMax= 5.85D-05 EMaxC= 1.00D-01 BMatC= 6.64D-07 BMatP= 6.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=6.43D-05 MaxDP=1.19D-03 OVMax= 5.07D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.43D-05 CP: 1.00D+00 E= -394.051618456858 Delta-E= -0.000001400155 Rises=F Damp=F DIIS: error= 5.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -394.051618456858 IErMin= 2 ErrMin= 5.69D-05 ErrMax= 5.69D-05 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 6.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D+00 0.805D+00 Coeff: 0.195D+00 0.805D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=2.07D-04 DE=-1.40D-06 OVMax= 4.35D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 1.01D+00 E= -394.051618348159 Delta-E= 0.000000108700 Rises=F Damp=F DIIS: error= 7.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -394.051618456858 IErMin= 2 ErrMin= 5.69D-05 ErrMax= 7.20D-05 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-01 0.583D+00 0.440D+00 Coeff: -0.231D-01 0.583D+00 0.440D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=6.90D-06 MaxDP=1.24D-04 DE= 1.09D-07 OVMax= 2.36D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.66D-06 CP: 1.00D+00 1.04D+00 5.87D-01 E= -394.051618661977 Delta-E= -0.000000313818 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -394.051618661977 IErMin= 4 ErrMin= 4.71D-06 ErrMax= 4.71D-06 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.268D+00 0.200D+00 0.550D+00 Coeff: -0.169D-01 0.268D+00 0.200D+00 0.550D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=2.20D-05 DE=-3.14D-07 OVMax= 4.76D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.13D-07 CP: 1.00D+00 1.04D+00 5.60D-01 7.49D-01 E= -394.051618665261 Delta-E= -0.000000003283 Rises=F Damp=F DIIS: error= 3.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -394.051618665261 IErMin= 5 ErrMin= 3.97D-06 ErrMax= 3.97D-06 EMaxC= 1.00D-01 BMatC= 5.46D-10 BMatP= 2.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.770D-02 0.101D+00 0.708D-01 0.348D+00 0.488D+00 Coeff: -0.770D-02 0.101D+00 0.708D-01 0.348D+00 0.488D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.83D-07 MaxDP=8.96D-06 DE=-3.28D-09 OVMax= 1.10D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.03D-07 CP: 1.00D+00 1.04D+00 5.51D-01 7.57D-01 7.78D-01 E= -394.051618665788 Delta-E= -0.000000000527 Rises=F Damp=F DIIS: error= 9.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -394.051618665788 IErMin= 6 ErrMin= 9.10D-07 ErrMax= 9.10D-07 EMaxC= 1.00D-01 BMatC= 3.25D-11 BMatP= 5.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-02 0.260D-01 0.169D-01 0.126D+00 0.257D+00 0.576D+00 Coeff: -0.233D-02 0.260D-01 0.169D-01 0.126D+00 0.257D+00 0.576D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=1.93D-06 DE=-5.27D-10 OVMax= 6.06D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.88D-08 CP: 1.00D+00 1.04D+00 5.52D-01 7.74D-01 7.98D-01 CP: 7.89D-01 E= -394.051618665712 Delta-E= 0.000000000076 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -394.051618665788 IErMin= 7 ErrMin= 2.39D-07 ErrMax= 2.39D-07 EMaxC= 1.00D-01 BMatC= 4.59D-12 BMatP= 3.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-03 0.258D-02 0.127D-02 0.262D-01 0.796D-01 0.325D+00 Coeff-Com: 0.565D+00 Coeff: -0.373D-03 0.258D-02 0.127D-02 0.262D-01 0.796D-01 0.325D+00 Coeff: 0.565D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=4.09D-08 MaxDP=7.33D-07 DE= 7.59D-11 OVMax= 1.93D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.44D-08 CP: 1.00D+00 1.04D+00 5.53D-01 7.78D-01 7.96D-01 CP: 8.29D-01 8.95D-01 E= -394.051618665769 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 7.12D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -394.051618665788 IErMin= 8 ErrMin= 7.12D-08 ErrMax= 7.12D-08 EMaxC= 1.00D-01 BMatC= 2.58D-13 BMatP= 4.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.188D-02-0.134D-02-0.640D-02 0.256D-03 0.719D-01 Coeff-Com: 0.245D+00 0.692D+00 Coeff: 0.109D-03-0.188D-02-0.134D-02-0.640D-02 0.256D-03 0.719D-01 Coeff: 0.245D+00 0.692D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=3.93D-07 DE=-5.67D-11 OVMax= 6.44D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 9.53D-09 CP: 1.00D+00 1.04D+00 5.53D-01 7.77D-01 8.07D-01 CP: 8.53D-01 9.39D-01 9.26D-01 E= -394.051618665832 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -394.051618665832 IErMin= 9 ErrMin= 2.52D-08 ErrMax= 2.52D-08 EMaxC= 1.00D-01 BMatC= 2.86D-14 BMatP= 2.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.864D-04-0.117D-02-0.825D-03-0.539D-02-0.570D-02 0.161D-01 Coeff-Com: 0.909D-01 0.338D+00 0.568D+00 Coeff: 0.864D-04-0.117D-02-0.825D-03-0.539D-02-0.570D-02 0.161D-01 Coeff: 0.909D-01 0.338D+00 0.568D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=4.07D-09 MaxDP=7.64D-08 DE=-6.29D-11 OVMax= 1.46D-07 SCF Done: E(RB+HF-LYP) = -394.051618666 A.U. after 9 cycles Convg = 0.4073D-08 -V/T = 2.3105 S**2 = 0.0000 KE= 3.006798192470D+02 PE=-1.468263707235D+03 EE= 4.886116458677D+02 Leave Link 502 at Wed May 14 13:43:26 2008, MaxMem= 5242880 cpu: 80.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6111. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed May 14 13:43:28 2008, MaxMem= 5242880 cpu: 1.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 14 13:43:28 2008, MaxMem= 5242880 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Wed May 14 13:43:43 2008, MaxMem= 5242880 cpu: 14.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-2.46982127D+00 1.59890654D-09-9.45357795D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318576 0.000000000 0.000272716 2 6 -0.000164138 0.000000000 0.000008685 3 6 -0.000060213 0.000000000 -0.000053938 4 6 0.000001396 0.000000000 -0.000033317 5 6 0.000115771 0.000000000 -0.000256811 6 7 -0.000080051 0.000000000 0.000001990 7 1 -0.000097143 0.000000000 -0.000010503 8 1 0.000019403 0.000000000 0.000012720 9 1 -0.000003731 0.000000000 0.000030461 10 1 0.000011519 0.000000000 -0.000019794 11 1 0.000010690 0.000000000 -0.000019374 12 47 -0.000072080 0.000000000 0.000067164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318576 RMS 0.000093992 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000355( 1) 3 C 2 -0.000207( 2) 1 -0.000911( 12) 4 C 3 0.000296( 3) 2 -0.000218( 13) 1 0.000000( 22) 0 5 C 4 0.000267( 4) 3 0.000364( 14) 2 0.000000( 23) 0 6 N 1 -0.000165( 5) 2 -0.000879( 15) 3 0.000000( 24) 0 7 H 3 -0.000014( 6) 2 -0.000200( 16) 1 0.000000( 25) 0 8 H 1 -0.000023( 7) 6 0.000002( 17) 5 0.000000( 26) 0 9 H 2 0.000019( 8) 1 0.000050( 18) 6 0.000000( 27) 0 10 H 4 0.000001( 9) 3 0.000047( 19) 2 0.000000( 28) 0 11 H 5 0.000020( 10) 4 0.000020( 20) 3 0.000000( 29) 0 12 Ag 6 0.000065( 11) 1 -0.000947( 21) 2 0.000000( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000946565 RMS 0.000320657 Leave Link 716 at Wed May 14 13:43:43 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.23D+00 RLast= 1.48D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00316 0.03046 0.05376 0.06179 0.08221 Eigenvalues --- 0.09540 0.13749 0.19964 0.20268 0.21291 Eigenvalues --- 0.26559 0.27018 0.29953 0.31480 0.34343 Eigenvalues --- 0.34964 0.34965 0.35169 0.35169 0.40501 Eigenvalues --- 0.44218 0.44314 0.45830 0.46910 0.52898 Eigenvalues --- 0.53119 0.64780 2.57801 3.29167 29.90981 RFO step: Lambda=-2.57447264D-06. Quartic linear search produced a step of 0.28611. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.66127 -0.00035 0.00013 -0.00038 -0.00026 2.66101 B2 2.66255 -0.00021 0.00006 -0.00039 -0.00034 2.66222 B3 2.66197 0.00030 -0.00011 0.00039 0.00028 2.66224 B4 2.66043 0.00027 -0.00011 0.00016 0.00005 2.66048 B5 2.57104 -0.00017 0.00005 -0.00001 0.00004 2.57108 B6 2.06763 -0.00001 0.00002 -0.00006 -0.00004 2.06759 B7 2.05732 -0.00002 0.00000 -0.00007 -0.00007 2.05724 B8 2.05404 0.00002 0.00001 0.00005 0.00006 2.05410 B9 2.05398 0.00000 -0.00001 0.00001 0.00000 2.05398 B10 2.05733 0.00002 0.00000 0.00006 0.00006 2.05739 B11 12.78591 0.00007 -0.00413 0.00552 0.00139 12.78730 A1 2.07881 -0.00091 0.00018 -0.00052 -0.00035 2.07846 A2 2.06051 -0.00022 -0.00004 0.00022 0.00018 2.06069 A3 2.07794 0.00036 -0.00007 0.00019 0.00012 2.07806 A4 2.15064 -0.00088 -0.00025 0.00057 0.00032 2.15096 A5 2.11208 -0.00020 0.00023 -0.00100 -0.00077 2.11131 A6 2.02119 0.00000 0.00012 -0.00027 -0.00015 2.02104 A7 2.10517 0.00005 -0.00008 0.00042 0.00034 2.10552 A8 2.09976 0.00005 0.00006 0.00004 0.00011 2.09987 A9 2.11061 0.00002 -0.00008 0.00035 0.00026 2.11088 A10 1.02049 -0.00095 -0.00076 -0.00129 -0.00206 1.01844 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000947 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.002056 0.001800 NO RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-1.067416D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 14 13:43:44 2008, MaxMem= 5242880 cpu: 0.4 (Enter /usr/local/gaussian/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.408147( 1) 3 3 C 2 1.408785( 2) 1 119.087( 12) 4 4 C 3 1.408799( 3) 2 118.069( 13) 1 0.000( 22) 0 5 5 C 4 1.407864( 4) 3 119.064( 14) 2 0.000( 23) 0 6 6 N 1 1.360557( 5) 2 123.241( 15) 3 0.000( 24) 0 7 7 H 3 1.094121( 6) 2 120.969( 16) 1 180.000( 25) 0 8 8 H 1 1.088647( 7) 6 115.797( 17) 5 180.000( 26) 0 9 9 H 2 1.086981( 8) 1 120.637( 18) 6 180.000( 27) 0 10 10 H 4 1.086920( 9) 3 120.314( 19) 2 180.000( 28) 0 11 11 H 5 1.088725( 10) 4 120.944( 20) 3 180.000( 29) 0 12 12 Ag 6 6.766745( 11) 1 58.352( 21) 2 0.000( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.408147 3 6 0 1.231111 0.000000 2.093014 4 6 0 2.414711 0.000000 1.328943 5 6 0 2.321889 0.000000 -0.075858 6 7 0 1.137933 0.000000 -0.745804 7 1 0 1.267041 0.000000 3.186545 8 1 0 -0.933526 0.000000 -0.560073 9 1 0 -0.935251 0.000000 1.962071 10 1 0 3.384519 0.000000 1.819725 11 1 0 3.216712 0.000000 -0.696030 12 47 0 1.326042 0.000000 6.018326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408147 0.000000 3 C 2.428238 1.408785 0.000000 4 C 2.756251 2.416009 1.408799 0.000000 5 C 2.323128 2.755619 2.427715 1.407864 0.000000 6 N 1.360557 2.436061 2.840346 2.436131 1.360360 7 H 3.429207 2.183596 1.094121 2.183536 3.428698 8 H 1.088647 2.178384 3.424109 3.844355 3.291229 9 H 2.173572 1.086981 2.170315 3.409266 3.842150 10 H 3.842703 3.409452 2.170681 1.086920 2.173112 11 H 3.291154 3.843800 3.423650 2.178009 1.088725 12 Ag 6.162681 4.797098 3.926460 4.814095 6.175013 6 7 8 9 10 6 N 0.000000 7 H 3.934467 0.000000 8 H 2.079769 4.345071 0.000000 9 H 3.410378 2.519807 2.522145 0.000000 10 H 3.410144 2.520299 4.930410 4.322115 0.000000 11 H 2.079374 4.344606 4.152464 4.929939 2.521345 12 Ag 6.766745 2.832396 6.955644 4.643991 4.676065 11 12 11 H 0.000000 12 Ag 6.975472 0.000000 Interatomic angles: C1-C2-C3=119.0872 C2-C3-C4=118.0686 C3-C4-C5=119.0639 C2-C1-N6=123.2409 C2-C3-H7=120.9691 C4-C3-H7=120.9623 C2-C1-H8=120.9618 N6-C1-H8=115.7972 C1-C2-H9=120.6371 C3-C2-H9=120.2757 C3-C4-H10=120.3136 C5-C4-H10=120.6225 C4-C5-H11=120.9443 C1-N6-Ag12= 58.3521 Symmetry turned off by external request. Stoichiometry C5H5AgN(1-) Framework group CS[SG(C5H5AgN)] Deg. of freedom 21 Full point group CS Rotational constants (GHZ): 5.9103968 0.3626861 0.3417170 Leave Link 202 at Wed May 14 13:43:45 2008, MaxMem= 5242880 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 86 basis functions, 220 primitive gaussians, 88 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 284.9100465233 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed May 14 13:43:51 2008, MaxMem= 5242880 cpu: 1.6 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6111. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 86 RedAO= T NBF= 86 NBsUse= 86 1.00D-06 NBFU= 86 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 778 NPtTot= 109114 NUsed= 112640 NTot= 112656 NSgBfM= 88 88 88 88. Leave Link 302 at Wed May 14 13:43:53 2008, MaxMem= 5242880 cpu: 1.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 14 13:43:53 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/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 Wed May 14 13:43:54 2008, MaxMem= 5242880 cpu: 0.5 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 112639 words used for storage of precomputed grid. IEnd= 953295 IEndB= 953295 NGot= 5242880 MDV= 5109218 LenX= 5109218 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -394.051620495369 DIIS: error= 3.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -394.051620495369 IErMin= 1 ErrMin= 3.25D-05 ErrMax= 3.25D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.48D-05 MaxDP=6.13D-04 OVMax= 2.52D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.48D-05 CP: 1.00D+00 E= -394.051620826560 Delta-E= -0.000000331191 Rises=F Damp=F DIIS: error= 9.00D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -394.051620826560 IErMin= 2 ErrMin= 9.00D-06 ErrMax= 9.00D-06 EMaxC= 1.00D-01 BMatC= 5.60D-09 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-01 0.982D+00 Coeff: 0.177D-01 0.982D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=4.69D-06 MaxDP=5.52D-05 DE=-3.31D-07 OVMax= 1.53D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.37D-06 CP: 1.00D+00 1.05D+00 E= -394.051620818855 Delta-E= 0.000000007705 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -394.051620826560 IErMin= 2 ErrMin= 9.00D-06 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 5.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-01 0.634D+00 0.388D+00 Coeff: -0.225D-01 0.634D+00 0.388D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=3.66D-05 DE= 7.71D-09 OVMax= 6.24D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 1.05D+00 6.37D-01 E= -394.051620838331 Delta-E= -0.000000019476 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -394.051620838331 IErMin= 4 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 5.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.240D+00 0.174D+00 0.601D+00 Coeff: -0.150D-01 0.240D+00 0.174D+00 0.601D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=4.63D-07 MaxDP=9.97D-06 DE=-1.95D-08 OVMax= 1.94D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.65D-07 CP: 1.00D+00 1.05D+00 5.99D-01 7.73D-01 E= -394.051620838782 Delta-E= -0.000000000451 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -394.051620838782 IErMin= 5 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 5.94D-11 BMatP= 3.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.692D-02 0.947D-01 0.686D-01 0.343D+00 0.501D+00 Coeff: -0.692D-02 0.947D-01 0.686D-01 0.343D+00 0.501D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=2.92D-06 DE=-4.51D-10 OVMax= 3.70D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.00D+00 1.05D+00 5.98D-01 8.18D-01 8.34D-01 E= -394.051620838855 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 4.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -394.051620838855 IErMin= 6 ErrMin= 4.05D-07 ErrMax= 4.05D-07 EMaxC= 1.00D-01 BMatC= 6.79D-12 BMatP= 5.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-02 0.225D-01 0.154D-01 0.115D+00 0.293D+00 0.555D+00 Coeff: -0.194D-02 0.225D-01 0.154D-01 0.115D+00 0.293D+00 0.555D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=5.03D-08 MaxDP=8.49D-07 DE=-7.30D-11 OVMax= 2.36D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.11D-08 CP: 1.00D+00 1.06D+00 6.00D-01 8.26D-01 8.50D-01 CP: 7.66D-01 E= -394.051620838870 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 9.60D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -394.051620838870 IErMin= 7 ErrMin= 9.60D-08 ErrMax= 9.60D-08 EMaxC= 1.00D-01 BMatC= 7.60D-13 BMatP= 6.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-03 0.140D-02 0.142D-03 0.168D-01 0.999D-01 0.318D+00 Coeff-Com: 0.564D+00 Coeff: -0.265D-03 0.140D-02 0.142D-03 0.168D-01 0.999D-01 0.318D+00 Coeff: 0.564D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=3.59D-07 DE=-1.56D-11 OVMax= 5.94D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 1.06D+00 6.01D-01 8.28D-01 8.62D-01 CP: 8.46D-01 9.21D-01 E= -394.051620838845 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 3.67D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -394.051620838870 IErMin= 8 ErrMin= 3.67D-08 ErrMax= 3.67D-08 EMaxC= 1.00D-01 BMatC= 6.91D-14 BMatP= 7.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-03-0.273D-02-0.254D-02-0.116D-01 0.727D-02 0.893D-01 Coeff-Com: 0.293D+00 0.627D+00 Coeff: 0.164D-03-0.273D-02-0.254D-02-0.116D-01 0.727D-02 0.893D-01 Coeff: 0.293D+00 0.627D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=7.65D-09 MaxDP=2.05D-07 DE= 2.53D-11 OVMax= 2.69D-07 SCF Done: E(RB+HF-LYP) = -394.051620839 A.U. after 8 cycles Convg = 0.7647D-08 -V/T = 2.3105 S**2 = 0.0000 KE= 3.006802242554D+02 PE=-1.468242426075D+03 EE= 4.886005344572D+02 Leave Link 502 at Wed May 14 13:45:06 2008, MaxMem= 5242880 cpu: 72.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6111. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed May 14 13:45:08 2008, MaxMem= 5242880 cpu: 1.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 14 13:45:08 2008, MaxMem= 5242880 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Wed May 14 13:45:23 2008, MaxMem= 5242880 cpu: 14.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-2.44899709D+00-7.28188677D-10-9.45502216D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254673 0.000000000 0.000116583 2 6 -0.000191467 0.000000000 -0.000005728 3 6 0.000110778 0.000000000 0.000004219 4 6 -0.000021171 0.000000000 0.000033610 5 6 0.000083335 0.000000000 -0.000160904 6 7 -0.000145145 0.000000000 -0.000045271 7 1 -0.000042486 0.000000000 -0.000000669 8 1 -0.000003693 0.000000000 -0.000012517 9 1 0.000017643 0.000000000 0.000005238 10 1 0.000005373 0.000000000 -0.000001191 11 1 -0.000005936 0.000000000 0.000006306 12 47 -0.000061904 0.000000000 0.000060324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254673 RMS 0.000073570 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000119( 1) 3 C 2 0.000056( 2) 1 -0.000312( 12) 4 C 3 0.000118( 3) 2 0.000045( 13) 1 0.000000( 22) 0 5 C 4 0.000149( 4) 3 0.000236( 14) 2 0.000000( 23) 0 6 N 1 -0.000181( 5) 2 -0.000571( 15) 3 0.000000( 24) 0 7 H 3 -0.000002( 6) 2 -0.000088( 16) 1 0.000000( 25) 0 8 H 1 0.000010( 7) 6 -0.000018( 17) 5 0.000000( 26) 0 9 H 2 -0.000013( 8) 1 0.000028( 18) 6 0.000000( 27) 0 10 H 4 0.000004( 9) 3 0.000007( 19) 2 0.000000( 28) 0 11 H 5 -0.000008( 10) 4 -0.000004( 20) 3 0.000000( 29) 0 12 Ag 6 0.000059( 11) 1 -0.000813( 21) 2 0.000000( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000812725 RMS 0.000203390 Leave Link 716 at Wed May 14 13:45:23 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 Trust test= 2.04D+00 RLast= 2.74D-03 DXMaxT set to 3.00D-01 Eigenvalues --- -0.03114 0.03046 0.05376 0.06179 0.08221 Eigenvalues --- 0.09540 0.11553 0.13749 0.20268 0.21001 Eigenvalues --- 0.23504 0.27018 0.27364 0.30010 0.32058 Eigenvalues --- 0.34345 0.34964 0.34987 0.35169 0.35181 Eigenvalues --- 0.44278 0.44438 0.45390 0.46792 0.52886 Eigenvalues --- 0.53066 0.64063 2.57801 3.24188 29.90786 RFO step: Lambda=-3.11424276D-02. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.66101 -0.00012 -0.00051 -0.00091 -0.00142 2.65959 B2 2.66222 0.00006 -0.00067 -0.00178 -0.00245 2.65977 B3 2.66224 0.00012 0.00055 -0.00132 -0.00077 2.66148 B4 2.66048 0.00015 0.00010 0.00150 0.00160 2.66207 B5 2.57108 -0.00018 0.00008 0.00003 0.00011 2.57119 B6 2.06759 0.00000 -0.00009 -0.00070 -0.00079 2.06680 B7 2.05724 0.00001 -0.00015 -0.00021 -0.00036 2.05688 B8 2.05410 -0.00001 0.00012 -0.00019 -0.00007 2.05402 B9 2.05398 0.00000 0.00001 0.00036 0.00037 2.05435 B10 2.05739 -0.00001 0.00013 0.00016 0.00029 2.05768 B11 12.78730 0.00006 0.00278 0.29094 0.29372 13.08102 A1 2.07846 -0.00031 -0.00069 -0.00748 -0.00817 2.07029 A2 2.06069 0.00004 0.00036 0.00482 0.00518 2.06587 A3 2.07806 0.00024 0.00024 -0.00361 -0.00337 2.07469 A4 2.15096 -0.00057 0.00064 0.01197 0.01261 2.16357 A5 2.11131 -0.00009 -0.00154 -0.02126 -0.02280 2.08851 A6 2.02104 -0.00002 -0.00029 -0.01012 -0.01041 2.01063 A7 2.10552 0.00003 0.00068 0.01197 0.01265 2.11816 A8 2.09987 0.00001 0.00021 0.00353 0.00375 2.10362 A9 2.11088 0.00000 0.00053 0.00222 0.00275 2.11363 A10 1.01844 -0.00081 -0.00411 -0.06628 -0.07039 0.94805 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.293720 0.001800 NO RMS Displacement 0.055471 0.001200 NO Predicted change in Energy=-1.507496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 14 13:45:23 2008, MaxMem= 5242880 cpu: 0.4 (Enter /usr/local/gaussian/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.407396( 1) 3 3 C 2 1.407489( 2) 1 118.619( 12) 4 4 C 3 1.408394( 3) 2 118.365( 13) 1 0.000( 22) 0 5 5 C 4 1.408709( 4) 3 118.871( 14) 2 0.000( 23) 0 6 6 N 1 1.360618( 5) 2 123.964( 15) 3 0.000( 24) 0 7 7 H 3 1.093702( 6) 2 119.663( 16) 1 180.000( 25) 0 8 8 H 1 1.088456( 7) 6 115.201( 17) 5 180.000( 26) 0 9 9 H 2 1.086942( 8) 1 121.362( 18) 6 180.000( 27) 0 10 10 H 4 1.087113( 9) 3 120.528( 19) 2 180.000( 28) 0 11 11 H 5 1.088877( 10) 4 121.102( 20) 3 180.000( 29) 0 12 12 Ag 6 6.922175( 11) 1 54.319( 21) 2 0.000( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.407396 3 6 0 1.235528 0.000000 2.081558 4 6 0 2.416498 0.000000 1.314170 5 6 0 2.314680 0.000000 -0.090854 6 7 0 1.128487 0.000000 -0.760129 7 1 0 1.255456 0.000000 3.175078 8 1 0 -0.934591 0.000000 -0.557920 9 1 0 -0.928137 0.000000 1.973085 10 1 0 3.389764 0.000000 1.798492 11 1 0 3.203937 0.000000 -0.719244 12 47 0 0.921030 0.000000 6.158937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407396 0.000000 3 C 2.420623 1.407489 0.000000 4 C 2.750728 2.418295 1.408394 0.000000 5 C 2.316463 2.757263 2.425684 1.408709 0.000000 6 N 1.360618 2.443696 2.843702 2.441657 1.361977 7 H 3.414278 2.168149 1.093702 2.193399 3.433405 8 H 1.088456 2.176219 3.417055 3.838557 3.282669 9 H 2.180482 1.086942 2.166382 3.408922 3.843918 10 H 3.837326 3.412251 2.172754 1.087113 2.173806 11 H 3.283676 3.845492 3.423321 2.180558 1.088877 12 Ag 6.227423 4.839983 4.089490 5.070324 6.403292 6 7 8 9 10 6 N 0.000000 7 H 3.937255 0.000000 8 H 2.072965 4.328000 0.000000 9 H 3.420550 2.492562 2.531014 0.000000 10 H 3.414661 2.539737 4.924706 4.321429 0.000000 11 H 2.075852 4.354576 4.141672 4.931802 2.524584 12 Ag 6.922175 3.002541 6.968464 4.576108 5.010802 11 12 11 H 0.000000 12 Ag 7.247140 0.000000 Interatomic angles: C1-C2-C3=118.619 C2-C3-C4=118.3654 C3-C4-C5=118.8708 C2-C1-N6=123.9635 C2-C3-H7=119.663 C4-C3-H7=121.9716 C2-C1-H8=120.8358 N6-C1-H8=115.2007 C1-C2-H9=121.3619 C3-C2-H9=120.0192 C3-C4-H10=120.5283 C5-C4-H10=120.6009 C4-C5-H11=121.102 C1-N6-Ag12= 54.3191 Symmetry turned off by external request. Stoichiometry C5H5AgN(1-) Framework group C1[X(C5H5AgN)] Deg. of freedom 30 Full point group C1 Rotational constants (GHZ): 5.9225016 0.3438302 0.3249644 Leave Link 202 at Wed May 14 13:45:25 2008, MaxMem= 5242880 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 86 basis functions, 220 primitive gaussians, 88 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 282.5088684027 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed May 14 13:45:26 2008, MaxMem= 5242880 cpu: 0.8 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 86 RedAO= T NBF= 86 NBsUse= 86 1.00D-06 NBFU= 86 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 778 NPtTot= 109260 NUsed= 112786 NTot= 112802 NSgBfM= 88 88 88 88. Leave Link 302 at Wed May 14 13:45:27 2008, MaxMem= 5242880 cpu: 1.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 14 13:45:27 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/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= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 1458.50287658937 Leave Link 401 at Wed May 14 13:45:38 2008, MaxMem= 5242880 cpu: 10.4 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 112785 words used for storage of precomputed grid. IEnd= 953441 IEndB= 953441 NGot= 5242880 MDV= 5109072 LenX= 5109072 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -394.050928844213 DIIS: error= 9.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -394.050928844213 IErMin= 1 ErrMin= 9.97D-04 ErrMax= 9.97D-04 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 1.48D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.14D-03 MaxDP=1.90D-02 OVMax= 8.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.14D-03 CP: 9.99D-01 E= -394.051256879140 Delta-E= -0.000328034927 Rises=F Damp=F DIIS: error= 9.00D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -394.051256879140 IErMin= 2 ErrMin= 9.00D-04 ErrMax= 9.00D-04 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 1.48D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.00D-03 Coeff-Com: 0.217D+00 0.783D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.215D+00 0.785D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.19D-04 MaxDP=3.49D-03 DE=-3.28D-04 OVMax= 7.08D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.18D-04 CP: 9.99D-01 1.02D+00 E= -394.051232413316 Delta-E= 0.000024465824 Rises=F Damp=F DIIS: error= 1.29D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -394.051256879140 IErMin= 2 ErrMin= 9.00D-04 ErrMax= 1.29D-03 EMaxC= 1.00D-01 BMatC= 5.89D-05 BMatP= 3.36D-05 IDIUse=3 WtCom= 2.18D-01 WtEn= 7.82D-01 Coeff-Com: -0.136D-01 0.577D+00 0.437D+00 Coeff-En: 0.000D+00 0.580D+00 0.420D+00 Coeff: -0.297D-02 0.580D+00 0.423D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=1.85D-03 DE= 2.45D-05 OVMax= 3.83D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.86D-05 CP: 9.99D-01 1.04D+00 5.85D-01 E= -394.051304767403 Delta-E= -0.000072354088 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -394.051304767403 IErMin= 4 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 3.36D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.160D-01 0.308D+00 0.231D+00 0.477D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.159D-01 0.308D+00 0.231D+00 0.477D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=3.49D-04 DE=-7.24D-05 OVMax= 5.93D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 9.99D-01 1.04D+00 5.63D-01 7.44D-01 E= -394.051306204164 Delta-E= -0.000001436760 Rises=F Damp=F DIIS: error= 4.61D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -394.051306204164 IErMin= 5 ErrMin= 4.61D-05 ErrMax= 4.61D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-02 0.990D-01 0.685D-01 0.252D+00 0.588D+00 Coeff: -0.731D-02 0.990D-01 0.685D-01 0.252D+00 0.588D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=5.66D-06 MaxDP=1.09D-04 DE=-1.44D-06 OVMax= 1.59D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.92D-06 CP: 9.99D-01 1.05D+00 5.54D-01 7.61D-01 8.86D-01 E= -394.051306305843 Delta-E= -0.000000101679 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -394.051306305843 IErMin= 6 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 9.10D-09 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.252D-01 0.158D-01 0.890D-01 0.304D+00 0.568D+00 Coeff: -0.223D-02 0.252D-01 0.158D-01 0.890D-01 0.304D+00 0.568D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=3.94D-05 DE=-1.02D-07 OVMax= 6.81D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 9.99D-01 1.05D+00 5.54D-01 7.68D-01 9.28D-01 CP: 8.28D-01 E= -394.051306317929 Delta-E= -0.000000012086 Rises=F Damp=F DIIS: error= 5.33D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -394.051306317929 IErMin= 7 ErrMin= 5.33D-06 ErrMax= 5.33D-06 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 9.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-03-0.445D-04-0.510D-03 0.896D-02 0.650D-01 0.313D+00 Coeff-Com: 0.614D+00 Coeff: -0.201D-03-0.445D-04-0.510D-03 0.896D-02 0.650D-01 0.313D+00 Coeff: 0.614D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=8.28D-07 MaxDP=1.57D-05 DE=-1.21D-08 OVMax= 4.12D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.49D-07 CP: 9.99D-01 1.05D+00 5.56D-01 7.74D-01 9.33D-01 CP: 8.70D-01 8.82D-01 E= -394.051306319831 Delta-E= -0.000000001901 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -394.051306319831 IErMin= 8 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 9.98D-11 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-03-0.292D-02-0.200D-02-0.682D-02-0.606D-02 0.962D-01 Coeff-Com: 0.302D+00 0.620D+00 Coeff: 0.151D-03-0.292D-02-0.200D-02-0.682D-02-0.606D-02 0.962D-01 Coeff: 0.302D+00 0.620D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=6.13D-06 DE=-1.90D-09 OVMax= 1.03D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 9.99D-01 1.05D+00 5.56D-01 7.74D-01 9.42D-01 CP: 8.98D-01 9.24D-01 9.05D-01 E= -394.051306319887 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -394.051306319887 IErMin= 9 ErrMin= 4.74D-07 ErrMax= 4.74D-07 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 9.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-03-0.150D-02-0.997D-03-0.462D-02-0.102D-01 0.236D-01 Coeff-Com: 0.109D+00 0.315D+00 0.570D+00 Coeff: 0.100D-03-0.150D-02-0.997D-03-0.462D-02-0.102D-01 0.236D-01 Coeff: 0.109D+00 0.315D+00 0.570D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=8.70D-08 MaxDP=1.99D-06 DE=-5.59D-11 OVMax= 3.70D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.12D-08 CP: 9.99D-01 1.05D+00 5.56D-01 7.74D-01 9.44D-01 CP: 9.08D-01 9.32D-01 9.22D-01 1.05D+00 E= -394.051306319894 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -394.051306319894 IErMin=10 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 6.99D-13 BMatP= 1.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-04-0.104D-03-0.720D-04-0.597D-03-0.255D-02-0.585D-02 Coeff-Com: -0.671D-02-0.334D-02 0.189D+00 0.830D+00 Coeff: 0.128D-04-0.104D-03-0.720D-04-0.597D-03-0.255D-02-0.585D-02 Coeff: -0.671D-02-0.334D-02 0.189D+00 0.830D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=3.51D-08 MaxDP=9.32D-07 DE=-7.11D-12 OVMax= 1.66D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 9.99D-01 1.05D+00 5.56D-01 7.74D-01 9.45D-01 CP: 9.10D-01 9.43D-01 9.41D-01 1.15D+00 9.76D-01 E= -394.051306319897 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.69D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -394.051306319897 IErMin=11 ErrMin= 4.69D-08 ErrMax= 4.69D-08 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 6.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-06 0.433D-04 0.264D-04-0.220D-04-0.619D-03-0.354D-02 Coeff-Com: -0.804D-02-0.182D-01 0.617D-01 0.436D+00 0.532D+00 Coeff: -0.296D-06 0.433D-04 0.264D-04-0.220D-04-0.619D-03-0.354D-02 Coeff: -0.804D-02-0.182D-01 0.617D-01 0.436D+00 0.532D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=6.19D-09 MaxDP=1.29D-07 DE=-2.96D-12 OVMax= 2.92D-07 SCF Done: E(RB+HF-LYP) = -394.051306320 A.U. after 11 cycles Convg = 0.6187D-08 -V/T = 2.3105 S**2 = 0.0000 KE= 3.006810332863D+02 PE=-1.463354806783D+03 EE= 4.861135987746D+02 Leave Link 502 at Wed May 14 13:47:18 2008, MaxMem= 5242880 cpu: 99.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6089. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed May 14 13:47:20 2008, MaxMem= 5242880 cpu: 1.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 14 13:47:25 2008, MaxMem= 5242880 cpu: 1.6 (Enter /usr/local/gaussian/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. Leave Link 703 at Wed May 14 13:47:39 2008, MaxMem= 5242880 cpu: 14.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-1.74552079D+00-6.95989085D-08-9.71487289D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004434548 0.000000001 -0.002698703 2 6 0.001733537 -0.000000001 -0.001306026 3 6 -0.000679211 0.000000001 0.003383545 4 6 -0.000453852 0.000000000 -0.000793810 5 6 0.001284125 0.000000001 -0.001904294 6 7 0.001525490 -0.000000001 0.004482160 7 1 0.001442749 0.000000000 -0.000094372 8 1 -0.000635909 0.000000001 0.000371116 9 1 -0.000117312 0.000000000 -0.000885231 10 1 -0.000145387 0.000000000 -0.000302751 11 1 0.000429210 0.000000000 0.000709100 12 47 0.000051109 0.000000000 -0.000960733 ------------------------------------------------------------------- Cartesian Forces: Max 0.004482160 RMS 0.001464890 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.001194( 1) 3 C 2 0.002126( 2) 1 -0.000491( 12) 4 C 3 0.002183( 3) 2 0.002558( 13) 1 0.000000( 22) 0 5 C 4 0.001068( 4) 3 0.006480( 14) 2 0.000000( 23) 0 6 N 1 -0.000660( 5) 2 -0.008157( 15) 3 0.000000( 24) 0 7 H 3 -0.000068( 6) 2 0.002985( 16) 1 0.000000( 25) 0 8 H 1 0.000356( 7) 6 0.001326( 17) 5 0.000000( 26) 0 9 H 2 -0.000361( 8) 1 -0.001678( 18) 6 0.000000( 27) 0 10 H 4 -0.000265( 9) 3 0.000424( 19) 2 0.000000( 28) 0 11 H 5 -0.000059( 10) 4 -0.001701( 20) 3 0.000000( 29) 0 12 Ag 6 -0.000962( 11) 1 0.000292( 21) 2 0.000000( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008156746 RMS 0.002202261 Leave Link 716 at Wed May 14 13:47:40 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 4 3 Trust test=-2.09D-01 RLast= 3.04D-01 DXMaxT set to 1.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.93877. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.65959 -0.00119 0.00133 0.00000 0.00133 2.66092 B2 2.65977 0.00213 0.00230 0.00000 0.00230 2.66207 B3 2.66148 0.00218 0.00072 0.00000 0.00072 2.66220 B4 2.66207 0.00107 -0.00150 0.00000 -0.00150 2.66057 B5 2.57119 -0.00066 -0.00011 0.00000 -0.00011 2.57109 B6 2.06680 -0.00007 0.00074 0.00000 0.00074 2.06754 B7 2.05688 0.00036 0.00034 0.00000 0.00034 2.05722 B8 2.05402 -0.00036 0.00007 0.00000 0.00007 2.05409 B9 2.05435 -0.00027 -0.00034 0.00000 -0.00034 2.05400 B10 2.05768 -0.00006 -0.00027 0.00000 -0.00027 2.05741 B11 13.08102 -0.00096 -0.27574 0.00000 -0.27574 12.80528 A1 2.07029 -0.00049 0.00767 0.00000 0.00767 2.07796 A2 2.06587 0.00256 -0.00486 0.00000 -0.00486 2.06100 A3 2.07469 0.00648 0.00316 0.00000 0.00316 2.07785 A4 2.16357 -0.00816 -0.01184 0.00000 -0.01184 2.15173 A5 2.08851 0.00298 0.02140 0.00000 0.02140 2.10991 A6 2.01063 0.00133 0.00977 0.00000 0.00977 2.02041 A7 2.11816 -0.00168 -0.01187 0.00000 -0.01187 2.10629 A8 2.10362 0.00042 -0.00352 0.00000 -0.00352 2.10010 A9 2.11363 -0.00170 -0.00258 0.00000 -0.00258 2.11104 A10 0.94805 0.00029 0.06608 0.00000 0.06608 1.01413 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008157 0.000450 NO RMS Force 0.002202 0.000300 NO Maximum Displacement 0.275737 0.001800 NO RMS Displacement 0.052075 0.001200 NO Predicted change in Energy=-8.699155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 14 13:47:40 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.408101( 1) 3 3 C 2 1.408706( 2) 1 119.059( 12) 4 4 C 3 1.408774( 3) 2 118.087( 13) 1 0.000( 22) 0 5 5 C 4 1.407916( 4) 3 119.052( 14) 2 0.000( 23) 0 6 6 N 1 1.360561( 5) 2 123.285( 15) 3 0.000( 24) 0 7 7 H 3 1.094095( 6) 2 120.889( 16) 1 180.000( 25) 0 8 8 H 1 1.088635( 7) 6 115.761( 17) 5 180.000( 26) 0 9 9 H 2 1.086978( 8) 1 120.682( 18) 6 180.000( 27) 0 10 10 H 4 1.086931( 9) 3 120.327( 19) 2 180.000( 28) 0 11 11 H 5 1.088735( 10) 4 120.954( 20) 3 180.000( 29) 0 12 12 Ag 6 6.776261( 11) 1 58.105( 21) 2 0.000( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.408101 3 6 0 1.231384 0.000000 2.092313 4 6 0 2.414823 0.000000 1.328039 5 6 0 2.321451 0.000000 -0.076777 6 7 0 1.137360 0.000000 -0.746684 7 1 0 1.266335 0.000000 3.185850 8 1 0 -0.933591 0.000000 -0.559941 9 1 0 -0.934820 0.000000 1.962748 10 1 0 3.384844 0.000000 1.818426 11 1 0 3.215935 0.000000 -0.697454 12 47 0 1.301771 0.000000 6.027582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408101 0.000000 3 C 2.427773 1.408706 0.000000 4 C 2.755913 2.416150 1.408774 0.000000 5 C 2.322720 2.755720 2.427591 1.407916 0.000000 6 N 1.360561 2.436532 2.840554 2.436470 1.360458 7 H 3.428300 2.182658 1.094095 2.184145 3.428995 8 H 1.088635 2.178252 3.423678 3.844001 3.290706 9 H 2.173998 1.086978 2.170075 3.409247 3.842260 10 H 3.842375 3.409624 2.170808 1.086931 2.173154 11 H 3.290696 3.843904 3.423631 2.178165 1.088735 12 Ag 6.166551 4.799398 3.935898 4.829554 6.188937 6 7 8 9 10 6 N 0.000000 7 H 3.934649 0.000000 8 H 2.079354 4.344033 0.000000 9 H 3.411005 2.518146 2.522690 0.000000 10 H 3.410421 2.521494 4.930062 4.322074 0.000000 11 H 2.079158 4.345227 4.151804 4.930055 2.521544 12 Ag 6.776261 2.841953 6.956458 4.639528 4.696402 11 12 11 H 0.000000 12 Ag 6.992148 0.000000 Interatomic angles: C1-C2-C3=119.0585 C2-C3-C4=118.0868 C3-C4-C5=119.0521 C2-C1-N6=123.2852 C2-C3-H7=120.8892 C4-C3-H7=121.0241 C2-C1-H8=120.9541 N6-C1-H8=115.7607 C1-C2-H9=120.6815 C3-C2-H9=120.26 C3-C4-H10=120.3268 C5-C4-H10=120.6211 C4-C5-H11=120.9539 C1-N6-Ag12= 58.1051 Symmetry turned off by external request. Stoichiometry C5H5AgN(1-) Framework group CS[SG(C5H5AgN)] Deg. of freedom 21 Full point group CS Rotational constants (GHZ): 5.9110972 0.3615144 0.3406789 Leave Link 202 at Wed May 14 13:47:42 2008, MaxMem= 5242880 cpu: 1.6 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 86 basis functions, 220 primitive gaussians, 88 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 284.7620306424 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed May 14 13:47:42 2008, MaxMem= 5242880 cpu: 0.0 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6110. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 86 RedAO= T NBF= 86 NBsUse= 86 1.00D-06 NBFU= 86 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 778 NPtTot= 109114 NUsed= 112640 NTot= 112656 NSgBfM= 88 88 88 88. Leave Link 302 at Wed May 14 13:47:44 2008, MaxMem= 5242880 cpu: 1.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 14 13:47:44 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/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= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 1456.83592806057 Leave Link 401 at Wed May 14 13:47:55 2008, MaxMem= 5242880 cpu: 10.5 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 112639 words used for storage of precomputed grid. IEnd= 953295 IEndB= 953295 NGot= 5242880 MDV= 5109218 LenX= 5109218 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -394.051298413776 DIIS: error= 9.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -394.051298413776 IErMin= 1 ErrMin= 9.60D-04 ErrMax= 9.60D-04 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 1.28D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.06D-03 MaxDP=1.80D-02 OVMax= 7.35D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.06D-03 CP: 1.00D+00 E= -394.051580760932 Delta-E= -0.000282347155 Rises=F Damp=F DIIS: error= 8.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -394.051580760932 IErMin= 2 ErrMin= 8.22D-04 ErrMax= 8.22D-04 EMaxC= 1.00D-01 BMatC= 2.91D-05 BMatP= 1.28D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03 Coeff-Com: 0.215D+00 0.785D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.213D+00 0.787D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.06D-04 MaxDP=3.37D-03 DE=-2.82D-04 OVMax= 6.72D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.04D-04 CP: 1.00D+00 1.02D+00 E= -394.051556984344 Delta-E= 0.000023776588 Rises=F Damp=F DIIS: error= 1.19D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -394.051580760932 IErMin= 2 ErrMin= 8.22D-04 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 5.28D-05 BMatP= 2.91D-05 IDIUse=3 WtCom= 2.25D-01 WtEn= 7.75D-01 Coeff-Com: -0.171D-01 0.583D+00 0.434D+00 Coeff-En: 0.000D+00 0.588D+00 0.412D+00 Coeff: -0.385D-02 0.587D+00 0.417D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=9.92D-05 MaxDP=1.75D-03 DE= 2.38D-05 OVMax= 3.58D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.47D-05 CP: 1.00D+00 1.05D+00 5.82D-01 E= -394.051622225237 Delta-E= -0.000065240893 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -394.051622225237 IErMin= 4 ErrMin= 1.08D-04 ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 9.17D-07 BMatP= 2.91D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.165D-01 0.312D+00 0.224D+00 0.481D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.165D-01 0.311D+00 0.224D+00 0.482D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=3.11D-04 DE=-6.52D-05 OVMax= 5.41D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 1.05D+00 5.57D-01 7.65D-01 E= -394.051623367446 Delta-E= -0.000001142209 Rises=F Damp=F DIIS: error= 4.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -394.051623367446 IErMin= 5 ErrMin= 4.19D-05 ErrMax= 4.19D-05 EMaxC= 1.00D-01 BMatC= 8.81D-08 BMatP= 9.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-02 0.952D-01 0.616D-01 0.257D+00 0.594D+00 Coeff: -0.719D-02 0.952D-01 0.616D-01 0.257D+00 0.594D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=5.21D-06 MaxDP=9.84D-05 DE=-1.14D-06 OVMax= 1.42D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.61D-06 CP: 1.00D+00 1.05D+00 5.48D-01 7.81D-01 8.99D-01 E= -394.051623453962 Delta-E= -0.000000086515 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -394.051623453962 IErMin= 6 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 6.97D-09 BMatP= 8.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.241D-01 0.138D-01 0.911D-01 0.298D+00 0.575D+00 Coeff: -0.220D-02 0.241D-01 0.138D-01 0.911D-01 0.298D+00 0.575D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=3.69D-05 DE=-8.65D-08 OVMax= 6.93D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 1.00D+00 1.05D+00 5.48D-01 7.89D-01 9.38D-01 CP: 8.31D-01 E= -394.051623463612 Delta-E= -0.000000009650 Rises=F Damp=F DIIS: error= 5.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -394.051623463612 IErMin= 7 ErrMin= 5.00D-06 ErrMax= 5.00D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 6.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-03-0.463D-03-0.806D-03 0.814D-02 0.591D-01 0.327D+00 Coeff-Com: 0.607D+00 Coeff: -0.171D-03-0.463D-03-0.806D-03 0.814D-02 0.591D-01 0.327D+00 Coeff: 0.607D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=7.78D-07 MaxDP=1.46D-05 DE=-9.65D-09 OVMax= 3.82D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.18D-07 CP: 1.00D+00 1.05D+00 5.50D-01 7.95D-01 9.42D-01 CP: 8.72D-01 8.75D-01 E= -394.051623465155 Delta-E= -0.000000001543 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -394.051623465155 IErMin= 8 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 6.90D-11 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-03-0.303D-02-0.193D-02-0.772D-02-0.932D-02 0.947D-01 Coeff-Com: 0.280D+00 0.647D+00 Coeff: 0.169D-03-0.303D-02-0.193D-02-0.772D-02-0.932D-02 0.947D-01 Coeff: 0.280D+00 0.647D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=6.94D-06 DE=-1.54D-09 OVMax= 1.15D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.05D+00 5.50D-01 7.95D-01 9.52D-01 CP: 9.05D-01 9.16D-01 8.98D-01 E= -394.051623465278 Delta-E= -0.000000000123 Rises=F Damp=F DIIS: error= 4.68D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -394.051623465278 IErMin= 9 ErrMin= 4.68D-07 ErrMax= 4.68D-07 EMaxC= 1.00D-01 BMatC= 8.89D-12 BMatP= 6.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-03-0.151D-02-0.926D-03-0.484D-02-0.102D-01 0.273D-01 Coeff-Com: 0.108D+00 0.332D+00 0.550D+00 Coeff: 0.103D-03-0.151D-02-0.926D-03-0.484D-02-0.102D-01 0.273D-01 Coeff: 0.108D+00 0.332D+00 0.550D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=6.85D-08 MaxDP=1.27D-06 DE=-1.23D-10 OVMax= 2.53D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.20D-08 CP: 1.00D+00 1.05D+00 5.50D-01 7.95D-01 9.53D-01 CP: 9.12D-01 9.23D-01 9.18D-01 1.06D+00 E= -394.051623465240 Delta-E= 0.000000000038 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -394.051623465278 IErMin=10 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 6.96D-13 BMatP= 8.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.682D-05-0.181D-04-0.103D-04-0.357D-03-0.184D-02-0.614D-02 Coeff-Com: -0.971D-02-0.182D-01 0.204D+00 0.832D+00 Coeff: 0.682D-05-0.181D-04-0.103D-04-0.357D-03-0.184D-02-0.614D-02 Coeff: -0.971D-02-0.182D-01 0.204D+00 0.832D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=8.77D-07 DE= 3.81D-11 OVMax= 1.62D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.05D+00 5.50D-01 7.95D-01 9.54D-01 CP: 9.14D-01 9.35D-01 9.38D-01 1.16D+00 9.43D-01 E= -394.051623464943 Delta-E= 0.000000000296 Rises=F Damp=F DIIS: error= 2.75D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -394.051623465278 IErMin=11 ErrMin= 2.75D-08 ErrMax= 2.75D-08 EMaxC= 1.00D-01 BMatC= 3.14D-14 BMatP= 6.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-05 0.442D-04 0.270D-04 0.562D-05-0.383D-03-0.278D-02 Coeff-Com: -0.656D-02-0.178D-01 0.574D-01 0.326D+00 0.644D+00 Coeff: -0.114D-05 0.442D-04 0.270D-04 0.562D-05-0.383D-03-0.278D-02 Coeff: -0.656D-02-0.178D-01 0.574D-01 0.326D+00 0.644D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=4.50D-09 MaxDP=9.45D-08 DE= 2.96D-10 OVMax= 1.70D-07 SCF Done: E(RB+HF-LYP) = -394.051623465 A.U. after 11 cycles Convg = 0.4499D-08 -V/T = 2.3105 S**2 = 0.0000 KE= 3.006802560911D+02 PE=-1.467941394322D+03 EE= 4.884474841232D+02 Leave Link 502 at Wed May 14 13:49:41 2008, MaxMem= 5242880 cpu: 99.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6110. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed May 14 13:49:43 2008, MaxMem= 5242880 cpu: 1.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 14 13:49:43 2008, MaxMem= 5242880 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Wed May 14 13:49:58 2008, MaxMem= 5242880 cpu: 14.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-2.40683363D+00-5.85009919D-09-9.47185672D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031277 0.000000000 -0.000054044 2 6 -0.000071883 0.000000000 -0.000085575 3 6 0.000071418 0.000000000 0.000219365 4 6 -0.000049958 0.000000000 -0.000020508 5 6 0.000158582 0.000000000 -0.000268071 6 7 -0.000043903 0.000000000 0.000233709 7 1 0.000019948 0.000000000 0.000018167 8 1 -0.000041999 0.000000000 0.000010445 9 1 0.000011142 0.000000000 -0.000049394 10 1 -0.000003205 0.000000000 -0.000020694 11 1 0.000020257 0.000000000 0.000049069 12 47 -0.000039123 0.000000000 -0.000032469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268071 RMS 0.000081153 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000158( 1) 3 C 2 0.000179( 2) 1 -0.000189( 12) 4 C 3 0.000247( 3) 2 0.000185( 13) 1 0.000000( 22) 0 5 C 4 0.000207( 4) 3 0.000620( 14) 2 0.000000( 23) 0 6 N 1 -0.000180( 5) 2 -0.000743( 15) 3 0.000000( 24) 0 7 H 3 0.000019( 6) 2 0.000040( 16) 1 0.000000( 25) 0 8 H 1 0.000031( 7) 6 0.000063( 17) 5 0.000000( 26) 0 9 H 2 -0.000035( 8) 1 -0.000076( 18) 6 0.000000( 27) 0 10 H 4 -0.000012( 9) 3 0.000035( 19) 2 0.000000( 28) 0 11 H 5 -0.000011( 10) 4 -0.000107( 20) 3 0.000000( 29) 0 12 Ag 6 -0.000033( 11) 1 -0.000491( 21) 2 0.000000( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000743248 RMS 0.000221209 Leave Link 716 at Wed May 14 13:49:58 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 5 Eigenvalues --- 0.00574 0.03046 0.05376 0.06179 0.08221 Eigenvalues --- 0.08604 0.09540 0.13749 0.20268 0.20916 Eigenvalues --- 0.22597 0.27018 0.27220 0.30040 0.31932 Eigenvalues --- 0.34345 0.34965 0.35000 0.35169 0.35195 Eigenvalues --- 0.44286 0.44643 0.45458 0.46861 0.52892 Eigenvalues --- 0.53071 0.64222 2.57801 3.22322 29.90694 RFO step: Lambda=-1.90497670D-06. Quartic linear search produced a step of 0.20782. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.66092 -0.00016 -0.00002 -0.00008 -0.00009 2.66083 B2 2.66207 0.00018 -0.00003 0.00019 0.00015 2.66222 B3 2.66220 0.00025 -0.00001 0.00021 0.00020 2.66240 B4 2.66057 0.00021 0.00002 0.00013 0.00015 2.66073 B5 2.57109 -0.00018 0.00000 0.00008 0.00009 2.57117 B6 2.06754 0.00002 -0.00001 0.00003 0.00002 2.06756 B7 2.05722 0.00003 0.00000 0.00006 0.00005 2.05727 B8 2.05409 -0.00003 0.00000 -0.00008 -0.00008 2.05401 B9 2.05400 -0.00001 0.00000 -0.00003 -0.00003 2.05398 B10 2.05741 -0.00001 0.00000 0.00000 0.00000 2.05741 B11 12.80528 -0.00003 0.00374 -0.00512 -0.00138 12.80390 A1 2.07796 -0.00019 -0.00010 0.00017 0.00006 2.07803 A2 2.06100 0.00018 0.00007 -0.00027 -0.00020 2.06080 A3 2.07785 0.00062 -0.00004 0.00030 0.00026 2.07811 A4 2.15173 -0.00074 0.00016 -0.00014 0.00002 2.15175 A5 2.10991 0.00004 -0.00029 -0.00035 -0.00064 2.10927 A6 2.02041 0.00006 -0.00013 0.00023 0.00009 2.02050 A7 2.10629 -0.00008 0.00016 -0.00013 0.00004 2.10632 A8 2.10010 0.00003 0.00005 0.00009 0.00014 2.10024 A9 2.11104 -0.00011 0.00004 -0.00008 -0.00005 2.11100 A10 1.01413 -0.00049 -0.00090 -0.00293 -0.00383 1.01030 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.003828 0.001800 NO RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-1.089403D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 14 13:49:59 2008, MaxMem= 5242880 cpu: 0.4 (Enter /usr/local/gaussian/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.408051( 1) 3 3 C 2 1.408788( 2) 1 119.062( 12) 4 4 C 3 1.408880( 3) 2 118.075( 13) 1 0.000( 22) 0 5 5 C 4 1.407996( 4) 3 119.067( 14) 2 0.000( 23) 0 6 6 N 1 1.360606( 5) 2 123.286( 15) 3 0.000( 24) 0 7 7 H 3 1.094108( 6) 2 120.852( 16) 1 180.000( 25) 0 8 8 H 1 1.088662( 7) 6 115.766( 17) 5 180.000( 26) 0 9 9 H 2 1.086935( 8) 1 120.684( 18) 6 180.000( 27) 0 10 10 H 4 1.086917( 9) 3 120.335( 19) 2 180.000( 28) 0 11 11 H 5 1.088736( 10) 4 120.951( 20) 3 180.000( 29) 0 12 12 Ag 6 6.775532( 11) 1 57.886( 21) 2 0.000( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.408051 3 6 0 1.231412 0.000000 2.092381 4 6 0 2.414833 0.000000 1.327884 5 6 0 2.321623 0.000000 -0.077023 6 7 0 1.137382 0.000000 -0.746734 7 1 0 1.265594 0.000000 3.185955 8 1 0 -0.933679 0.000000 -0.559847 9 1 0 -0.934763 0.000000 1.962709 10 1 0 3.384980 0.000000 1.817991 11 1 0 3.216212 0.000000 -0.697551 12 47 0 1.275996 0.000000 6.027380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408051 0.000000 3 C 2.427846 1.408788 0.000000 4 C 2.755848 2.416164 1.408880 0.000000 5 C 2.322900 2.755971 2.427936 1.407996 0.000000 6 N 1.360606 2.436541 2.840672 2.436375 1.360493 7 H 3.428124 2.182355 1.094108 2.184760 3.429609 8 H 1.088662 2.178159 3.423731 3.843965 3.290913 9 H 2.173938 1.086935 2.170053 3.409223 3.842467 10 H 3.842288 3.409712 2.170977 1.086917 2.172971 11 H 3.290988 3.844162 3.423909 2.178210 1.088736 12 Ag 6.160964 4.792324 3.935251 4.835515 6.193308 6 7 8 9 10 6 N 0.000000 7 H 3.934778 0.000000 8 H 2.079476 4.343712 0.000000 9 H 3.410992 2.517519 2.522556 0.000000 10 H 3.410207 2.522523 4.930002 4.322166 0.000000 11 H 2.079412 4.345864 4.152175 4.930272 2.521197 12 Ag 6.775532 2.841444 6.947965 4.626987 4.708160 11 12 11 H 0.000000 12 Ag 6.999224 0.000000 Interatomic angles: C1-C2-C3=119.0622 C2-C3-C4=118.0751 C3-C4-C5=119.0669 C2-C1-N6=123.2864 C2-C3-H7=120.8525 C4-C3-H7=121.0724 C2-C1-H8=120.9475 N6-C1-H8=115.7661 C1-C2-H9=120.6835 C3-C2-H9=120.2543 C3-C4-H10=120.3349 C5-C4-H10=120.5982 C4-C5-H11=120.9512 C1-N6-Ag12= 57.8858 Symmetry turned off by external request. Stoichiometry C5H5AgN(1-) Framework group CS[SG(C5H5AgN)] Deg. of freedom 21 Full point group CS Rotational constants (GHZ): 5.9105784 0.3615935 0.3407474 Leave Link 202 at Wed May 14 13:50:00 2008, MaxMem= 5242880 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 86 basis functions, 220 primitive gaussians, 88 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 284.7659341483 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed May 14 13:50:01 2008, MaxMem= 5242880 cpu: 0.8 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6108. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 86 RedAO= T NBF= 86 NBsUse= 86 1.00D-06 NBFU= 86 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 778 NPtTot= 109114 NUsed= 112640 NTot= 112656 NSgBfM= 88 88 88 88. Leave Link 302 at Wed May 14 13:50:03 2008, MaxMem= 5242880 cpu: 1.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 14 13:50:03 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/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 Wed May 14 13:50:04 2008, MaxMem= 5242880 cpu: 0.5 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 112639 words used for storage of precomputed grid. IEnd= 953295 IEndB= 953295 NGot= 5242880 MDV= 5109218 LenX= 5109218 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -394.051623919826 DIIS: error= 5.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -394.051623919826 IErMin= 1 ErrMin= 5.46D-05 ErrMax= 5.46D-05 EMaxC= 1.00D-01 BMatC= 2.39D-07 BMatP= 2.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=6.78D-05 MaxDP=1.30D-03 OVMax= 5.35D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.78D-05 CP: 1.00D+00 E= -394.051624643908 Delta-E= -0.000000724081 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -394.051624643908 IErMin= 2 ErrMin= 3.25D-05 ErrMax= 3.25D-05 EMaxC= 1.00D-01 BMatC= 4.53D-08 BMatP= 2.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D+00 0.812D+00 Coeff: 0.188D+00 0.812D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=9.67D-06 MaxDP=1.43D-04 DE=-7.24D-07 OVMax= 2.92D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.36D-06 CP: 1.00D+00 1.04D+00 E= -394.051624624396 Delta-E= 0.000000019512 Rises=F Damp=F DIIS: error= 4.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -394.051624643908 IErMin= 2 ErrMin= 3.25D-05 ErrMax= 4.29D-05 EMaxC= 1.00D-01 BMatC= 7.61D-08 BMatP= 4.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-02 0.569D+00 0.437D+00 Coeff: -0.580D-02 0.569D+00 0.437D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.96D-06 MaxDP=8.14D-05 DE= 1.95D-08 OVMax= 1.34D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.05D+00 6.60D-01 E= -394.051624724942 Delta-E= -0.000000100547 Rises=F Damp=F DIIS: error= 3.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -394.051624724942 IErMin= 4 ErrMin= 3.98D-06 ErrMax= 3.98D-06 EMaxC= 1.00D-01 BMatC= 9.77D-10 BMatP= 4.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01 0.231D+00 0.181D+00 0.602D+00 Coeff: -0.137D-01 0.231D+00 0.181D+00 0.602D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=8.79D-07 MaxDP=2.16D-05 DE=-1.01D-07 OVMax= 4.23D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.18D-07 CP: 1.00D+00 1.05D+00 6.20D-01 7.61D-01 E= -394.051624726896 Delta-E= -0.000000001954 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -394.051624726896 IErMin= 5 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 9.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-02 0.913D-01 0.673D-01 0.330D+00 0.518D+00 Coeff: -0.719D-02 0.913D-01 0.673D-01 0.330D+00 0.518D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=3.84D-06 DE=-1.95D-09 OVMax= 5.17D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 1.05D+00 6.14D-01 7.95D-01 9.12D-01 E= -394.051624727037 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 6.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -394.051624727037 IErMin= 6 ErrMin= 6.78D-07 ErrMax= 6.78D-07 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-02 0.219D-01 0.140D-01 0.100D+00 0.277D+00 0.589D+00 Coeff: -0.217D-02 0.219D-01 0.140D-01 0.100D+00 0.277D+00 0.589D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=8.83D-08 MaxDP=1.70D-06 DE=-1.41D-10 OVMax= 4.43D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.45D-08 CP: 1.00D+00 1.05D+00 6.15D-01 8.05D-01 9.29D-01 CP: 8.06D-01 E= -394.051624727044 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -394.051624727044 IErMin= 7 ErrMin= 3.23D-07 ErrMax= 3.23D-07 EMaxC= 1.00D-01 BMatC= 3.82D-12 BMatP= 1.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-03 0.109D-02-0.526D-03 0.101D-01 0.942D-01 0.387D+00 Coeff-Com: 0.508D+00 Coeff: -0.345D-03 0.109D-02-0.526D-03 0.101D-01 0.942D-01 0.387D+00 Coeff: 0.508D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.46D-08 MaxDP=6.92D-07 DE=-7.56D-12 OVMax= 1.26D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.00D+00 1.05D+00 6.16D-01 8.07D-01 9.42D-01 CP: 8.84D-01 8.72D-01 E= -394.051624727031 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 7.72D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -394.051624727044 IErMin= 8 ErrMin= 7.72D-08 ErrMax= 7.72D-08 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 3.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.338D-02-0.279D-02-0.163D-01-0.498D-02 0.997D-01 Coeff-Com: 0.237D+00 0.690D+00 Coeff: 0.219D-03-0.338D-02-0.279D-02-0.163D-01-0.498D-02 0.997D-01 Coeff: 0.237D+00 0.690D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=4.52D-07 DE= 1.29D-11 OVMax= 5.92D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 8.02D-09 CP: 1.00D+00 1.05D+00 6.15D-01 8.07D-01 9.61D-01 CP: 9.15D-01 9.09D-01 9.20D-01 E= -394.051624726987 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 1.05D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -394.051624727044 IErMin= 9 ErrMin= 1.05D-08 ErrMax= 1.05D-08 EMaxC= 1.00D-01 BMatC= 4.55D-15 BMatP= 2.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.677D-04-0.845D-03-0.686D-03-0.484D-02-0.518D-02 0.131D-01 Coeff-Com: 0.389D-01 0.127D+00 0.832D+00 Coeff: 0.677D-04-0.845D-03-0.686D-03-0.484D-02-0.518D-02 0.131D-01 Coeff: 0.389D-01 0.127D+00 0.832D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.21D-09 MaxDP=9.14D-08 DE= 4.46D-11 OVMax= 1.24D-07 SCF Done: E(RB+HF-LYP) = -394.051624727 A.U. after 9 cycles Convg = 0.3215D-08 -V/T = 2.3105 S**2 = 0.0000 KE= 3.006794806658D+02 PE=-1.467949003971D+03 EE= 4.884519644297D+02 Leave Link 502 at Wed May 14 13:51:25 2008, MaxMem= 5242880 cpu: 80.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6108. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed May 14 13:51:27 2008, MaxMem= 5242880 cpu: 1.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 14 13:51:27 2008, MaxMem= 5242880 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Wed May 14 13:51:42 2008, MaxMem= 5242880 cpu: 14.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-2.36250877D+00 2.16485223D-09-9.47141845D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006521 0.000000000 -0.000083211 2 6 -0.000006132 0.000000000 -0.000042176 3 6 0.000064377 0.000000000 0.000082378 4 6 -0.000064057 0.000000000 0.000008497 5 6 0.000015680 0.000000000 -0.000158691 6 7 -0.000006994 0.000000000 0.000198664 7 1 0.000008771 0.000000000 0.000002855 8 1 -0.000014336 0.000000000 0.000005570 9 1 -0.000006270 0.000000000 -0.000021776 10 1 0.000009633 0.000000000 0.000002104 11 1 -0.000000586 0.000000000 0.000030618 12 47 -0.000006609 0.000000000 -0.000024834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198664 RMS 0.000050378 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000096( 1) 3 C 2 0.000014( 2) 1 -0.000348( 12) 4 C 3 0.000031( 3) 2 -0.000211( 13) 1 0.000000( 22) 0 5 C 4 0.000127( 4) 3 0.000114( 14) 2 0.000000( 23) 0 6 N 1 -0.000107( 5) 2 -0.000408( 15) 3 0.000000( 24) 0 7 H 3 0.000003( 6) 2 0.000018( 16) 1 0.000000( 25) 0 8 H 1 0.000009( 7) 6 0.000025( 17) 5 0.000000( 26) 0 9 H 2 -0.000006( 8) 1 -0.000045( 18) 6 0.000000( 27) 0 10 H 4 0.000010( 9) 3 0.000005( 19) 2 0.000000( 28) 0 11 H 5 -0.000018( 10) 4 -0.000051( 20) 3 0.000000( 29) 0 12 Ag 6 -0.000025( 11) 1 -0.000078( 21) 2 0.000000( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000407529 RMS 0.000114751 Leave Link 716 at Wed May 14 13:51:42 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 4 3 5 6 Trust test= 1.16D+00 RLast= 4.15D-03 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00586 0.03046 0.05376 0.06179 0.08221 Eigenvalues --- 0.08452 0.09540 0.13749 0.20268 0.20791 Eigenvalues --- 0.22148 0.27018 0.27211 0.30024 0.31918 Eigenvalues --- 0.34343 0.34966 0.34995 0.35172 0.35192 Eigenvalues --- 0.44286 0.44619 0.45455 0.46801 0.52936 Eigenvalues --- 0.53046 0.64210 2.57801 3.21712 29.90698 RFO step: Lambda=-1.69048484D-07. Quartic linear search produced a step of 0.22485. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.66083 -0.00010 -0.00002 -0.00002 -0.00004 2.66079 B2 2.66222 0.00001 0.00003 0.00006 0.00009 2.66232 B3 2.66240 0.00003 0.00004 -0.00007 -0.00002 2.66238 B4 2.66073 0.00013 0.00003 0.00005 0.00009 2.66081 B5 2.57117 -0.00011 0.00002 -0.00017 -0.00015 2.57103 B6 2.06756 0.00000 0.00001 0.00000 0.00000 2.06757 B7 2.05727 0.00001 0.00001 0.00000 0.00001 2.05729 B8 2.05401 -0.00001 -0.00002 0.00002 0.00000 2.05401 B9 2.05398 0.00001 -0.00001 0.00005 0.00004 2.05402 B10 2.05741 -0.00002 0.00000 -0.00005 -0.00005 2.05736 B11 12.80390 -0.00002 -0.00031 -0.00390 -0.00421 12.79969 A1 2.07803 -0.00035 0.00001 0.00006 0.00008 2.07810 A2 2.06080 -0.00021 -0.00005 -0.00010 -0.00014 2.06066 A3 2.07811 0.00011 0.00006 0.00007 0.00013 2.07824 A4 2.15175 -0.00041 0.00000 -0.00011 -0.00010 2.15165 A5 2.10927 0.00002 -0.00014 0.00011 -0.00003 2.10924 A6 2.02050 0.00002 0.00002 0.00009 0.00011 2.02061 A7 2.10632 -0.00005 0.00001 -0.00015 -0.00014 2.10619 A8 2.10024 0.00001 0.00003 -0.00006 -0.00003 2.10021 A9 2.11100 -0.00005 -0.00001 -0.00004 -0.00005 2.11094 A10 1.01030 -0.00008 -0.00086 0.00038 -0.00048 1.00981 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.004210 0.001800 NO RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-1.191825D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 14 13:51:42 2008, MaxMem= 5242880 cpu: 0.4 (Enter /usr/local/gaussian/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.408029( 1) 3 3 C 2 1.408837( 2) 1 119.067( 12) 4 4 C 3 1.408869( 3) 2 118.067( 13) 1 0.000( 22) 0 5 5 C 4 1.408042( 4) 3 119.074( 14) 2 0.000( 23) 0 6 6 N 1 1.360529( 5) 2 123.280( 15) 3 0.000( 24) 0 7 7 H 3 1.094109( 6) 2 120.851( 16) 1 180.000( 25) 0 8 8 H 1 1.088668( 7) 6 115.773( 17) 5 180.000( 26) 0 9 9 H 2 1.086935( 8) 1 120.676( 18) 6 180.000( 27) 0 10 10 H 4 1.086938( 9) 3 120.333( 19) 2 180.000( 28) 0 11 11 H 5 1.088709( 10) 4 120.948( 20) 3 180.000( 29) 0 12 12 Ag 6 6.773304( 11) 1 57.858( 21) 2 0.000( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.408029 3 6 0 1.231403 0.000000 2.092478 4 6 0 2.414765 0.000000 1.327910 5 6 0 2.321645 0.000000 -0.077050 6 7 0 1.137395 0.000000 -0.746573 7 1 0 1.265467 0.000000 3.186056 8 1 0 -0.933691 0.000000 -0.559840 9 1 0 -0.934840 0.000000 1.962557 10 1 0 3.384949 0.000000 1.817988 11 1 0 3.216286 0.000000 -0.697457 12 47 0 1.271986 0.000000 6.025393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408029 0.000000 3 C 2.427924 1.408837 0.000000 4 C 2.755800 2.416094 1.408869 0.000000 5 C 2.322924 2.755993 2.428061 1.408042 0.000000 6 N 1.360529 2.436386 2.840607 2.436217 1.360409 7 H 3.428172 2.182381 1.094109 2.184856 3.429778 8 H 1.088668 2.178138 3.423802 3.843924 3.290942 9 H 2.173835 1.086935 2.170135 3.409198 3.842485 10 H 3.842260 3.409684 2.170969 1.086938 2.172967 11 H 3.291040 3.844160 3.423959 2.178198 1.088709 12 Ag 6.158191 4.789363 3.933125 4.834490 6.192059 6 7 8 9 10 6 N 0.000000 7 H 3.934715 0.000000 8 H 2.079486 4.343735 0.000000 9 H 3.410798 2.517598 2.522398 0.000000 10 H 3.410055 2.522661 4.929981 4.322208 0.000000 11 H 2.079472 4.345960 4.152258 4.930266 2.521093 12 Ag 6.773304 2.839344 6.944804 4.623496 4.708171 11 12 11 H 0.000000 12 Ag 6.998358 0.000000 Interatomic angles: C1-C2-C3=119.0665 C2-C3-C4=118.067 C3-C4-C5=119.0745 C2-C1-N6=123.2805 C2-C3-H7=120.8507 C4-C3-H7=121.0823 C2-C1-H8=120.9469 N6-C1-H8=115.7727 C1-C2-H9=120.6756 C3-C2-H9=120.2579 C3-C4-H10=120.3334 C5-C4-H10=120.5921 C4-C5-H11=120.9482 C1-N6-Ag12= 57.8581 Symmetry turned off by external request. Stoichiometry C5H5AgN(1-) Framework group CS[SG(C5H5AgN)] Deg. of freedom 21 Full point group CS Rotational constants (GHZ): 5.9106347 0.3618585 0.3409830 Leave Link 202 at Wed May 14 13:51:44 2008, MaxMem= 5242880 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 86 basis functions, 220 primitive gaussians, 88 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 284.8016953475 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed May 14 13:51:45 2008, MaxMem= 5242880 cpu: 0.8 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6108. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 86 RedAO= T NBF= 86 NBsUse= 86 1.00D-06 NBFU= 86 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 778 NPtTot= 109114 NUsed= 112640 NTot= 112656 NSgBfM= 88 88 88 88. Leave Link 302 at Wed May 14 13:51:48 2008, MaxMem= 5242880 cpu: 2.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 14 13:51:49 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/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 Wed May 14 13:51:49 2008, MaxMem= 5242880 cpu: 0.5 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 112639 words used for storage of precomputed grid. IEnd= 953295 IEndB= 953295 NGot= 5242880 MDV= 5109218 LenX= 5109218 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -394.051624811294 DIIS: error= 1.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -394.051624811294 IErMin= 1 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=1.99D-04 OVMax= 1.00D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 E= -394.051624860114 Delta-E= -0.000000048819 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -394.051624860114 IErMin= 1 ErrMin= 1.35D-05 ErrMax= 1.94D-05 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D+00 0.661D+00 Coeff: 0.339D+00 0.661D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=6.02D-05 DE=-4.88D-08 OVMax= 1.07D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.10D-06 CP: 1.00D+00 1.00D+00 E= -394.051624859505 Delta-E= 0.000000000609 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -394.051624860114 IErMin= 1 ErrMin= 1.35D-05 ErrMax= 2.13D-05 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.519D+00 0.498D+00 Coeff: -0.164D-01 0.519D+00 0.498D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=3.40D-05 DE= 6.09D-10 OVMax= 5.51D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.72D-07 CP: 1.00D+00 1.04D+00 5.65D-01 E= -394.051624874160 Delta-E= -0.000000014655 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -394.051624874160 IErMin= 4 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01 0.253D+00 0.259D+00 0.503D+00 Coeff: -0.151D-01 0.253D+00 0.259D+00 0.503D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=3.89D-06 DE=-1.47D-08 OVMax= 8.67D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 1.04D+00 5.53D-01 7.75D-01 E= -394.051624874248 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 3.56D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -394.051624874248 IErMin= 5 ErrMin= 3.56D-07 ErrMax= 3.56D-07 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-02 0.687D-01 0.775D-01 0.257D+00 0.603D+00 Coeff: -0.666D-02 0.687D-01 0.775D-01 0.257D+00 0.603D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=6.40D-08 MaxDP=1.06D-06 DE=-8.81D-11 OVMax= 1.78D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.15D-08 CP: 1.00D+00 1.04D+00 5.57D-01 7.82D-01 9.30D-01 E= -394.051624874187 Delta-E= 0.000000000062 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -394.051624874248 IErMin= 6 ErrMin= 1.56D-07 ErrMax= 1.56D-07 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.814D-02 0.127D-01 0.766D-01 0.288D+00 0.616D+00 Coeff: -0.145D-02 0.814D-02 0.127D-01 0.766D-01 0.288D+00 0.616D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.70D-08 MaxDP=4.61D-07 DE= 6.17D-11 OVMax= 1.08D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.21D-08 CP: 1.00D+00 1.04D+00 5.58D-01 7.87D-01 9.64D-01 CP: 8.04D-01 E= -394.051624874182 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 8.16D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -394.051624874248 IErMin= 7 ErrMin= 8.16D-08 ErrMax= 8.16D-08 EMaxC= 1.00D-01 BMatC= 2.25D-13 BMatP= 1.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.891D-04-0.256D-02-0.117D-02 0.112D-01 0.724D-01 0.339D+00 Coeff-Com: 0.582D+00 Coeff: -0.891D-04-0.256D-02-0.117D-02 0.112D-01 0.724D-01 0.339D+00 Coeff: 0.582D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.84D-07 DE= 4.15D-12 OVMax= 3.93D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 8.52D-09 CP: 1.00D+00 1.04D+00 5.59D-01 7.92D-01 9.62D-01 CP: 8.42D-01 8.78D-01 E= -394.051624874231 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 1.76D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -394.051624874248 IErMin= 8 ErrMin= 1.76D-08 ErrMax= 1.76D-08 EMaxC= 1.00D-01 BMatC= 2.22D-14 BMatP= 2.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-03-0.265D-02-0.264D-02-0.528D-02-0.579D-02 0.957D-01 Coeff-Com: 0.305D+00 0.615D+00 Coeff: 0.159D-03-0.265D-02-0.264D-02-0.528D-02-0.579D-02 0.957D-01 Coeff: 0.305D+00 0.615D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.60D-09 MaxDP=7.44D-08 DE=-4.80D-11 OVMax= 1.26D-07 SCF Done: E(RB+HF-LYP) = -394.051624874 A.U. after 8 cycles Convg = 0.3601D-08 -V/T = 2.3105 S**2 = 0.0000 KE= 3.006797083587D+02 PE=-1.468021808296D+03 EE= 4.884887797152D+02 Leave Link 502 at Wed May 14 13:53:01 2008, MaxMem= 5242880 cpu: 71.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6108. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed May 14 13:53:03 2008, MaxMem= 5242880 cpu: 1.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 14 13:53:03 2008, MaxMem= 5242880 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Wed May 14 13:53:18 2008, MaxMem= 5242880 cpu: 14.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-2.35562423D+00-3.39686696D-09-9.46789108D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003851 0.000000000 -0.000037972 2 6 -0.000012837 0.000000000 -0.000005165 3 6 0.000023046 0.000000000 0.000010939 4 6 -0.000010811 0.000000000 0.000010594 5 6 -0.000003779 0.000000000 -0.000046447 6 7 0.000007747 0.000000000 0.000066556 7 1 0.000003877 0.000000000 -0.000002097 8 1 -0.000006720 0.000000000 0.000002858 9 1 -0.000000170 0.000000000 -0.000004993 10 1 0.000000910 0.000000000 0.000000205 11 1 0.000003677 0.000000000 0.000008178 12 47 -0.000001089 0.000000000 -0.000002656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066556 RMS 0.000016139 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000029( 1) 3 C 2 0.000006( 2) 1 -0.000125( 12) 4 C 3 0.000007( 3) 2 -0.000052( 13) 1 0.000000( 22) 0 5 C 4 0.000038( 4) 3 0.000025( 14) 2 0.000000( 23) 0 6 N 1 -0.000029( 5) 2 -0.000148( 15) 3 0.000000( 24) 0 7 H 3 -0.000002( 6) 2 0.000008( 16) 1 0.000000( 25) 0 8 H 1 0.000004( 7) 6 0.000012( 17) 5 0.000000( 26) 0 9 H 2 -0.000002( 8) 1 -0.000009( 18) 6 0.000000( 27) 0 10 H 4 0.000001( 9) 3 0.000000( 19) 2 0.000000( 28) 0 11 H 5 -0.000002( 10) 4 -0.000018( 20) 3 0.000000( 29) 0 12 Ag 6 -0.000003( 11) 1 -0.000013( 21) 2 0.000000( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000147842 RMS 0.000038672 Leave Link 716 at Wed May 14 13:53:18 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 4 3 5 6 7 Trust test= 1.24D+00 RLast= 4.25D-03 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00552 0.03046 0.05376 0.06179 0.08221 Eigenvalues --- 0.08608 0.09540 0.13749 0.20268 0.20772 Eigenvalues --- 0.22013 0.27018 0.27206 0.30015 0.31909 Eigenvalues --- 0.34343 0.34966 0.34993 0.35172 0.35192 Eigenvalues --- 0.44285 0.44596 0.45465 0.46780 0.52928 Eigenvalues --- 0.53042 0.64190 2.57801 3.21439 29.90685 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.23140. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.66079 -0.00003 -0.00001 0.00001 0.00000 2.66079 B2 2.66232 0.00001 0.00002 0.00003 0.00005 2.66237 B3 2.66238 0.00001 0.00000 -0.00002 -0.00002 2.66235 B4 2.66081 0.00004 0.00002 -0.00001 0.00001 2.66083 B5 2.57103 -0.00003 -0.00003 0.00000 -0.00003 2.57099 B6 2.06757 0.00000 0.00000 -0.00001 -0.00001 2.06756 B7 2.05729 0.00000 0.00000 0.00001 0.00001 2.05730 B8 2.05401 0.00000 0.00000 0.00000 0.00000 2.05400 B9 2.05402 0.00000 0.00001 0.00000 0.00001 2.05402 B10 2.05736 0.00000 -0.00001 0.00001 0.00000 2.05736 B11 12.79969 0.00000 -0.00097 0.00023 -0.00075 12.79894 A1 2.07810 -0.00013 0.00002 0.00000 0.00001 2.07812 A2 2.06066 -0.00005 -0.00003 0.00004 0.00001 2.06066 A3 2.07824 0.00002 0.00003 -0.00003 0.00000 2.07824 A4 2.15165 -0.00015 -0.00002 -0.00006 -0.00008 2.15157 A5 2.10924 0.00001 -0.00001 0.00001 0.00000 2.10924 A6 2.02061 0.00001 0.00003 0.00006 0.00008 2.02070 A7 2.10619 -0.00001 -0.00003 0.00000 -0.00003 2.10615 A8 2.10021 0.00000 -0.00001 0.00001 0.00001 2.10022 A9 2.11094 -0.00002 -0.00001 -0.00002 -0.00003 2.11091 A10 1.00981 -0.00001 -0.00011 0.00008 -0.00003 1.00978 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000748 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-7.875382D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.408 -DE/DX = 0.0 ! ! B2 1.4088 -DE/DX = 0.0 ! ! B3 1.4089 -DE/DX = 0.0 ! ! B4 1.408 -DE/DX = 0.0 ! ! B5 1.3605 -DE/DX = 0.0 ! ! B6 1.0941 -DE/DX = 0.0 ! ! B7 1.0887 -DE/DX = 0.0 ! ! B8 1.0869 -DE/DX = 0.0 ! ! B9 1.0869 -DE/DX = 0.0 ! ! B10 1.0887 -DE/DX = 0.0 ! ! B11 6.7733 -DE/DX = 0.0 ! ! A1 119.0665 -DE/DX = -0.0001 ! ! A2 118.067 -DE/DX = -0.0001 ! ! A3 119.0745 -DE/DX = 0.0 ! ! A4 123.2805 -DE/DX = -0.0001 ! ! A5 120.8507 -DE/DX = 0.0 ! ! A6 115.7727 -DE/DX = 0.0 ! ! A7 120.6756 -DE/DX = 0.0 ! ! A8 120.3334 -DE/DX = 0.0 ! ! A9 120.9482 -DE/DX = 0.0 ! ! A10 57.8581 -DE/DX = 0.0 ! ! D1 0.0 -DE/DX = 0.0 ! ! D2 0.0 -DE/DX = 0.0 ! ! D3 0.0 -DE/DX = 0.0 ! ! D4 180.0 -DE/DX = 0.0 ! ! D5 180.0 -DE/DX = 0.0 ! ! D6 180.0 -DE/DX = 0.0 ! ! D7 180.0 -DE/DX = 0.0 ! ! D8 180.0 -DE/DX = 0.0 ! ! D9 0.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 12 0.089 Angstoms. Leave Link 103 at Wed May 14 13:53:19 2008, MaxMem= 5242880 cpu: 0.4 (Enter /usr/local/gaussian/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.408029( 1) 3 3 C 2 1.408837( 2) 1 119.067( 12) 4 4 C 3 1.408869( 3) 2 118.067( 13) 1 0.000( 22) 0 5 5 C 4 1.408042( 4) 3 119.074( 14) 2 0.000( 23) 0 6 6 N 1 1.360529( 5) 2 123.280( 15) 3 0.000( 24) 0 7 7 H 3 1.094109( 6) 2 120.851( 16) 1 180.000( 25) 0 8 8 H 1 1.088668( 7) 6 115.773( 17) 5 180.000( 26) 0 9 9 H 2 1.086935( 8) 1 120.676( 18) 6 180.000( 27) 0 10 10 H 4 1.086938( 9) 3 120.333( 19) 2 180.000( 28) 0 11 11 H 5 1.088709( 10) 4 120.948( 20) 3 180.000( 29) 0 12 12 Ag 6 6.773304( 11) 1 57.858( 21) 2 0.000( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.408029 3 6 0 1.231403 0.000000 2.092478 4 6 0 2.414765 0.000000 1.327910 5 6 0 2.321645 0.000000 -0.077050 6 7 0 1.137395 0.000000 -0.746573 7 1 0 1.265467 0.000000 3.186056 8 1 0 -0.933691 0.000000 -0.559840 9 1 0 -0.934840 0.000000 1.962557 10 1 0 3.384949 0.000000 1.817988 11 1 0 3.216286 0.000000 -0.697457 12 47 0 1.271986 0.000000 6.025393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408029 0.000000 3 C 2.427924 1.408837 0.000000 4 C 2.755800 2.416094 1.408869 0.000000 5 C 2.322924 2.755993 2.428061 1.408042 0.000000 6 N 1.360529 2.436386 2.840607 2.436217 1.360409 7 H 3.428172 2.182381 1.094109 2.184856 3.429778 8 H 1.088668 2.178138 3.423802 3.843924 3.290942 9 H 2.173835 1.086935 2.170135 3.409198 3.842485 10 H 3.842260 3.409684 2.170969 1.086938 2.172967 11 H 3.291040 3.844160 3.423959 2.178198 1.088709 12 Ag 6.158191 4.789363 3.933125 4.834490 6.192059 6 7 8 9 10 6 N 0.000000 7 H 3.934715 0.000000 8 H 2.079486 4.343735 0.000000 9 H 3.410798 2.517598 2.522398 0.000000 10 H 3.410055 2.522661 4.929981 4.322208 0.000000 11 H 2.079472 4.345960 4.152258 4.930266 2.521093 12 Ag 6.773304 2.839344 6.944804 4.623496 4.708171 11 12 11 H 0.000000 12 Ag 6.998358 0.000000 Interatomic angles: C1-C2-C3=119.0665 C2-C3-C4=118.067 C3-C4-C5=119.0745 C2-C1-N6=123.2805 C2-C3-H7=120.8507 C4-C3-H7=121.0823 C2-C1-H8=120.9469 N6-C1-H8=115.7727 C1-C2-H9=120.6756 C3-C2-H9=120.2579 C3-C4-H10=120.3334 C5-C4-H10=120.5921 C4-C5-H11=120.9482 C1-N6-Ag12= 57.8581 Symmetry turned off by external request. Stoichiometry C5H5AgN(1-) Framework group CS[SG(C5H5AgN)] Deg. of freedom 21 Full point group CS Rotational constants (GHZ): 5.9106347 0.3618585 0.3409830 Leave Link 202 at Wed May 14 13:53:20 2008, MaxMem= 5242880 cpu: 0.9 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.23976 -10.13629 -10.13616 -10.10774 -10.10737 Alpha occ. eigenvalues -- -10.10338 -3.35205 -1.99058 -1.98954 -1.98945 Alpha occ. eigenvalues -- -0.85053 -0.70266 -0.66813 -0.53322 -0.52748 Alpha occ. eigenvalues -- -0.42632 -0.38104 -0.37533 -0.33824 -0.29899 Alpha occ. eigenvalues -- -0.29356 -0.26763 -0.18567 -0.17126 -0.15566 Alpha occ. eigenvalues -- -0.08034 -0.07991 -0.07976 -0.07869 -0.07865 Alpha occ. eigenvalues -- 0.02651 Alpha virt. eigenvalues -- 0.06874 0.07700 0.12640 0.12936 0.13040 Alpha virt. eigenvalues -- 0.22399 0.23690 0.25169 0.25807 0.26784 Alpha virt. eigenvalues -- 0.27072 0.27689 0.28126 0.28258 0.33042 Alpha virt. eigenvalues -- 0.34910 0.37798 0.39309 0.41348 0.42857 Alpha virt. eigenvalues -- 0.44334 0.46140 0.46550 0.49366 0.51241 Alpha virt. eigenvalues -- 0.51588 0.53907 0.55205 0.55470 0.56577 Alpha virt. eigenvalues -- 0.59242 0.66912 0.68309 0.72575 0.75328 Alpha virt. eigenvalues -- 0.75716 0.77485 0.79702 0.79912 0.80229 Alpha virt. eigenvalues -- 0.80821 0.81319 0.81748 0.86857 0.99181 Alpha virt. eigenvalues -- 1.16445 1.17621 1.19897 1.22898 1.28958 Alpha virt. eigenvalues -- 1.29047 1.45368 1.47726 1.58906 1.77131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454267 0.392913 -0.095658 -0.042190 -0.231049 0.524952 2 C 0.392913 5.205912 0.509050 -0.049592 -0.041971 -0.048285 3 C -0.095658 0.509050 5.123370 0.508106 -0.095680 -0.037474 4 C -0.042190 -0.049592 0.508106 5.209849 0.393654 -0.048625 5 C -0.231049 -0.041971 -0.095680 0.393654 5.451989 0.525712 6 N 0.524952 -0.048285 -0.037474 -0.048625 0.525712 6.194767 7 H 0.004043 -0.019697 0.286274 -0.020903 0.003968 -0.000329 8 H 0.329176 -0.058275 0.004910 -0.001861 0.008246 -0.034497 9 H -0.020177 0.295508 -0.011347 0.006201 0.001526 0.003602 10 H 0.001535 0.006203 -0.011414 0.295405 -0.019970 0.003613 11 H 0.008297 -0.001873 0.004830 -0.058435 0.329181 -0.034431 12 Ag 0.000208 0.006076 -0.062816 0.005328 0.000131 -0.000346 7 8 9 10 11 12 1 C 0.004043 0.329176 -0.020177 0.001535 0.008297 0.000208 2 C -0.019697 -0.058275 0.295508 0.006203 -0.001873 0.006076 3 C 0.286274 0.004910 -0.011347 -0.011414 0.004830 -0.062816 4 C -0.020903 -0.001861 0.006201 0.295405 -0.058435 0.005328 5 C 0.003968 0.008246 0.001526 -0.019970 0.329181 0.000131 6 N -0.000329 -0.034497 0.003602 0.003613 -0.034431 -0.000346 7 H 0.395911 -0.000053 -0.001337 -0.001316 -0.000053 0.051118 8 H -0.000053 0.534820 0.004189 0.000007 0.000026 0.000052 9 H -0.001337 0.004189 0.488082 -0.000072 0.000006 0.003010 10 H -0.001316 0.000007 -0.000072 0.490379 0.004220 0.002633 11 H -0.000053 0.000026 0.000006 0.004220 0.535200 0.000043 12 Ag 0.051118 0.000052 0.003010 0.002633 0.000043 19.966996 Mulliken atomic charges: 1 1 C -0.326318 2 C -0.195970 3 C -0.122152 4 C -0.196938 5 C -0.325738 6 N -0.048659 7 H 0.302375 8 H 0.213259 9 H 0.230809 10 H 0.228778 11 H 0.212987 12 Ag -0.972432 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.113059 2 C 0.034839 3 C 0.180223 4 C 0.031840 5 C -0.112751 6 N -0.048659 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.972432 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 3488.3811 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9874 Y= 0.0000 Z= -24.0650 Tot= 24.7986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.5938 YY= -66.6205 ZZ= -227.4610 XY= 0.0000 XZ= -31.1240 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 54.2979 YY= 53.2713 ZZ= -107.5692 XY= 0.0000 XZ= -31.1240 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -223.4653 YYY= 0.0000 ZZZ= -1568.9571 XYY= -81.4360 XXY= 0.0000 XXZ= -231.8635 XZZ= -286.1832 YZZ= 0.0000 YYZ= -197.5869 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -860.3436 YYYY= -111.1803 ZZZZ=-12659.4859 XXXY= 0.0000 XXXZ= -777.6424 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1992.5393 ZZZY= 0.0000 XXYY= -182.8330 XXZZ= -1510.0774 YYZZ= -1131.0469 XXYZ= 0.0000 YYXZ= -248.9836 ZZXY= 0.0000 N-N= 2.848016953475D+02 E-N=-1.468021809637D+03 KE= 3.006797083587D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 14 13:53:22 2008, MaxMem= 5242880 cpu: 1.2 (Enter /usr/local/gaussian/g03/l9999.exe) 1\1\GINC-M65\POpt\RB3LYP\LANL2DZ\C5H5Ag1N1(1-)\VNAMENSKIY\14-May-2008\ 1\\#P B3LYP/LANL2DZ opt(Z-Matrix,MaxCycles=900) Freq=Raman SCF=(MaxCyc les=900) nosymm\\charge -1\\-1,1\C\C,1,B1\C,2,B2,1,A1\C,3,B3,2,A2,1,D1 ,0\C,4,B4,3,A3,2,D2,0\N,1,B5,2,A4,3,D3,0\H,3,B6,2,A5,1,D4,0\H,1,B7,6,A 6,5,D5,0\H,2,B8,1,A7,6,D6,0\H,4,B9,3,A8,2,D7,0\H,5,B10,4,A9,3,D8,0\Ag, 6,B11,1,A10,2,D9,0\\B1=1.40802922\B2=1.40883725\B3=1.40886858\B4=1.408 04203\B5=1.36052867\B6=1.09410909\B7=1.08866835\B8=1.08693476\B9=1.086 93807\B10=1.08870877\B11=6.77330397\A1=119.0665448\A2=118.06702997\A3= 119.0744516\A4=123.28045882\A5=120.8506757\A6=115.77268724\A7=120.6755 6481\A8=120.33343049\A9=120.94818556\A10=57.85813207\D1=0.00000006\D2= -0.00000001\D3=-0.00000008\D4=180.00000003\D5=180.00000003\D6=179.9999 9996\D7=179.99999995\D8=179.99999992\D9=0.\\Version=IA32L-G03RevD.01\H F=-394.0516249\RMSD=3.601e-09\RMSF=1.614e-05\Thermal=0.\Dipole=-0.0651 974,0.,-5.0231944\PG=CS [SG(C5H5Ag1N1)]\\@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Leave Link 9999 at Wed May 14 13:53:23 2008, MaxMem= 5242880 cpu: 0.9 Job cpu time: 0 days 0 hours 7 minutes 27.2 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed May 14 13:53:23 2008. (Enter /usr/local/gaussian/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/6=900,10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,7=900,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/6=900,38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/6=900,10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,7=900,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/6=900,38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/6=900,10=4,30=1,38=1120,46=1/3; 99//99; Leave Link 1 at Wed May 14 13:53:24 2008, MaxMem= 5242880 cpu: 1.2 (Enter /usr/local/gaussian/g03/l101.exe) --------- charge -1 --------- Z-Matrix taken from the checkpoint file: pAgm1.chk Charge = -1 Multiplicity = 1 C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 N,1,B5,2,A4,3,D3,0 H,3,B6,2,A5,1,D4,0 H,1,B7,6,A6,5,D5,0 H,2,B8,1,A7,6,D6,0 H,4,B9,3,A8,2,D7,0 H,5,B10,4,A9,3,D8,0 Ag,6,B11,1,A10,2,D9,0 Variables: B1=1.40802922 B2=1.40883725 B3=1.40886858 B4=1.40804203 B5=1.36052867 B6=1.09410909 B7=1.08866835 B8=1.08693476 B9=1.08693807 B10=1.08870877 B11=6.77330397 A1=119.0665448 A2=118.06702997 A3=119.0744516 A4=123.28045882 A5=120.8506757 A6=115.77268724 A7=120.67556481 A8=120.33343049 A9=120.94818556 A10=57.85813207 D1=0.00000006 D2=-0.00000001 D3=-0.00000008 D4=180.00000003 D5=180.00000003 D6=179.99999996 D7=179.99999995 D8=179.99999992 D9=0. Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 2 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 IAtWgt= 1 107 AtmWgt= 1.0078250 106.9050900 NucSpn= 1 1 AtZEff= -1.0000000-245.3400000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 Leave Link 101 at Wed May 14 13:53:25 2008, MaxMem= 5242880 cpu: 0.7 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.408 calculate D2E/DX2 analytically ! ! B2 1.4088 calculate D2E/DX2 analytically ! ! B3 1.4089 calculate D2E/DX2 analytically ! ! B4 1.408 calculate D2E/DX2 analytically ! ! B5 1.3605 calculate D2E/DX2 analytically ! ! B6 1.0941 calculate D2E/DX2 analytically ! ! B7 1.0887 calculate D2E/DX2 analytically ! ! B8 1.0869 calculate D2E/DX2 analytically ! ! B9 1.0869 calculate D2E/DX2 analytically ! ! B10 1.0887 calculate D2E/DX2 analytically ! ! B11 6.7733 calculate D2E/DX2 analytically ! ! A1 119.0665 calculate D2E/DX2 analytically ! ! A2 118.067 calculate D2E/DX2 analytically ! ! A3 119.0745 calculate D2E/DX2 analytically ! ! A4 123.2805 calculate D2E/DX2 analytically ! ! A5 120.8507 calculate D2E/DX2 analytically ! ! A6 115.7727 calculate D2E/DX2 analytically ! ! A7 120.6756 calculate D2E/DX2 analytically ! ! A8 120.3334 calculate D2E/DX2 analytically ! ! A9 120.9482 calculate D2E/DX2 analytically ! ! A10 57.8581 calculate D2E/DX2 analytically ! ! D1 0.0 calculate D2E/DX2 analytically ! ! D2 0.0 calculate D2E/DX2 analytically ! ! D3 0.0 calculate D2E/DX2 analytically ! ! D4 180.0 calculate D2E/DX2 analytically ! ! D5 180.0 calculate D2E/DX2 analytically ! ! D6 180.0 calculate D2E/DX2 analytically ! ! D7 180.0 calculate D2E/DX2 analytically ! ! D8 180.0 calculate D2E/DX2 analytically ! ! D9 0.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 14 13:53:25 2008, MaxMem= 5242880 cpu: 0.0 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Leave Link 106 at Wed May 14 13:53:25 2008, MaxMem= 5242880 cpu: 0.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.408029 3 6 0 1.231403 0.000000 2.092478 4 6 0 2.414765 0.000000 1.327910 5 6 0 2.321645 0.000000 -0.077050 6 7 0 1.137395 0.000000 -0.746573 7 1 0 1.265467 0.000000 3.186056 8 1 0 -0.933691 0.000000 -0.559840 9 1 0 -0.934840 0.000000 1.962557 10 1 0 3.384949 0.000000 1.817988 11 1 0 3.216286 0.000000 -0.697457 12 47 0 1.271986 0.000000 6.025393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408029 0.000000 3 C 2.427924 1.408837 0.000000 4 C 2.755800 2.416094 1.408869 0.000000 5 C 2.322924 2.755993 2.428061 1.408042 0.000000 6 N 1.360529 2.436386 2.840607 2.436217 1.360409 7 H 3.428172 2.182381 1.094109 2.184856 3.429778 8 H 1.088668 2.178138 3.423802 3.843924 3.290942 9 H 2.173835 1.086935 2.170135 3.409198 3.842485 10 H 3.842260 3.409684 2.170969 1.086938 2.172967 11 H 3.291040 3.844160 3.423959 2.178198 1.088709 12 Ag 6.158191 4.789363 3.933125 4.834490 6.192059 6 7 8 9 10 6 N 0.000000 7 H 3.934715 0.000000 8 H 2.079486 4.343735 0.000000 9 H 3.410798 2.517598 2.522398 0.000000 10 H 3.410055 2.522661 4.929981 4.322208 0.000000 11 H 2.079472 4.345960 4.152258 4.930266 2.521093 12 Ag 6.773304 2.839344 6.944804 4.623496 4.708171 11 12 11 H 0.000000 12 Ag 6.998358 0.000000 Symmetry turned off by external request. Stoichiometry C5H5AgN(1-) Framework group CS[SG(C5H5AgN)] Deg. of freedom 21 Full point group CS Rotational constants (GHZ): 5.9106347 0.3618585 0.3409830 Leave Link 202 at Wed May 14 13:53:26 2008, MaxMem= 5242880 cpu: 0.8 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 86 basis functions, 220 primitive gaussians, 88 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 284.8016953475 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed May 14 13:53:27 2008, MaxMem= 5242880 cpu: 0.0 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6108. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 86 RedAO= T NBF= 86 NBsUse= 86 1.00D-06 NBFU= 86 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 778 NPtTot= 109114 NUsed= 112640 NTot= 112656 NSgBfM= 88 88 88 88. Leave Link 302 at Wed May 14 13:53:29 2008, MaxMem= 5242880 cpu: 1.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 14 13:53:29 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pAgm1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed May 14 13:53:30 2008, MaxMem= 5242880 cpu: 0.7 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 112639 words used for storage of precomputed grid. IEnd= 953295 IEndB= 953295 NGot= 5242880 MDV= 5109218 LenX= 5109218 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -394.051624874132 DIIS: error= 6.10D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -394.051624874132 IErMin= 1 ErrMin= 6.10D-09 ErrMax= 6.10D-09 EMaxC= 1.00D-01 BMatC= 1.91D-15 BMatP= 1.91D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.68D-09 MaxDP=3.01D-08 OVMax= 5.31D-08 SCF Done: E(RB+HF-LYP) = -394.051624874 A.U. after 1 cycles Convg = 0.1677D-08 -V/T = 2.3105 S**2 = 0.0000 KE= 3.006797078939D+02 PE=-1.468021809172D+03 EE= 4.884887810563D+02 Leave Link 502 at Wed May 14 13:53:39 2008, MaxMem= 5242880 cpu: 9.6 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 86 NBasis= 86 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 86 NOA= 31 NOB= 31 NVA= 55 NVB= 55 **** Warning!!: The smallest alpha delta epsilon is 0.42225407D-01 Leave Link 801 at Wed May 14 13:53:40 2008, MaxMem= 5242880 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 12. Will process 13 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6108. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed May 14 13:53:42 2008, MaxMem= 5242880 cpu: 2.6 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed May 14 13:53:44 2008, MaxMem= 5242880 cpu: 1.3 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 12. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 5242806. G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Wed May 14 13:55:41 2008, MaxMem= 5242880 cpu: 116.5 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 5242800 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 39 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 25 vectors were produced by pass 5. 5 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 216 with in-core refinement. Isotropic polarizability for W= 0.000000 192.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed May 14 13:58:27 2008, MaxMem= 5242880 cpu: 165.1 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.23976 -10.13629 -10.13616 -10.10774 -10.10737 Alpha occ. eigenvalues -- -10.10338 -3.35205 -1.99058 -1.98954 -1.98945 Alpha occ. eigenvalues -- -0.85053 -0.70266 -0.66813 -0.53322 -0.52748 Alpha occ. eigenvalues -- -0.42632 -0.38104 -0.37533 -0.33824 -0.29899 Alpha occ. eigenvalues -- -0.29356 -0.26763 -0.18567 -0.17126 -0.15566 Alpha occ. eigenvalues -- -0.08034 -0.07991 -0.07976 -0.07869 -0.07865 Alpha occ. eigenvalues -- 0.02651 Alpha virt. eigenvalues -- 0.06874 0.07700 0.12640 0.12936 0.13040 Alpha virt. eigenvalues -- 0.22399 0.23690 0.25169 0.25807 0.26784 Alpha virt. eigenvalues -- 0.27072 0.27689 0.28126 0.28258 0.33042 Alpha virt. eigenvalues -- 0.34910 0.37798 0.39309 0.41348 0.42857 Alpha virt. eigenvalues -- 0.44334 0.46140 0.46550 0.49366 0.51241 Alpha virt. eigenvalues -- 0.51588 0.53907 0.55205 0.55470 0.56577 Alpha virt. eigenvalues -- 0.59242 0.66912 0.68309 0.72575 0.75328 Alpha virt. eigenvalues -- 0.75716 0.77485 0.79702 0.79912 0.80229 Alpha virt. eigenvalues -- 0.80821 0.81319 0.81748 0.86857 0.99181 Alpha virt. eigenvalues -- 1.16445 1.17621 1.19897 1.22898 1.28958 Alpha virt. eigenvalues -- 1.29047 1.45368 1.47726 1.58906 1.77131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454267 0.392913 -0.095658 -0.042190 -0.231049 0.524952 2 C 0.392913 5.205912 0.509050 -0.049592 -0.041971 -0.048285 3 C -0.095658 0.509050 5.123370 0.508106 -0.095680 -0.037474 4 C -0.042190 -0.049592 0.508106 5.209848 0.393654 -0.048625 5 C -0.231049 -0.041971 -0.095680 0.393654 5.451989 0.525712 6 N 0.524952 -0.048285 -0.037474 -0.048625 0.525712 6.194767 7 H 0.004043 -0.019697 0.286274 -0.020903 0.003968 -0.000329 8 H 0.329176 -0.058275 0.004910 -0.001861 0.008246 -0.034497 9 H -0.020177 0.295508 -0.011347 0.006201 0.001526 0.003602 10 H 0.001535 0.006203 -0.011414 0.295405 -0.019970 0.003613 11 H 0.008297 -0.001873 0.004830 -0.058435 0.329181 -0.034431 12 Ag 0.000208 0.006076 -0.062816 0.005328 0.000131 -0.000346 7 8 9 10 11 12 1 C 0.004043 0.329176 -0.020177 0.001535 0.008297 0.000208 2 C -0.019697 -0.058275 0.295508 0.006203 -0.001873 0.006076 3 C 0.286274 0.004910 -0.011347 -0.011414 0.004830 -0.062816 4 C -0.020903 -0.001861 0.006201 0.295405 -0.058435 0.005328 5 C 0.003968 0.008246 0.001526 -0.019970 0.329181 0.000131 6 N -0.000329 -0.034497 0.003602 0.003613 -0.034431 -0.000346 7 H 0.395911 -0.000053 -0.001337 -0.001316 -0.000053 0.051118 8 H -0.000053 0.534820 0.004189 0.000007 0.000026 0.000052 9 H -0.001337 0.004189 0.488082 -0.000072 0.000006 0.003010 10 H -0.001316 0.000007 -0.000072 0.490379 0.004220 0.002633 11 H -0.000053 0.000026 0.000006 0.004220 0.535200 0.000043 12 Ag 0.051118 0.000052 0.003010 0.002633 0.000043 19.966996 Mulliken atomic charges: 1 1 C -0.326319 2 C -0.195970 3 C -0.122152 4 C -0.196937 5 C -0.325738 6 N -0.048659 7 H 0.302375 8 H 0.213259 9 H 0.230809 10 H 0.228778 11 H 0.212987 12 Ag -0.972432 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.113059 2 C 0.034839 3 C 0.180223 4 C 0.031840 5 C -0.112751 6 N -0.048659 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.972432 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.155010 2 C -0.145045 3 C 0.010958 4 C -0.143940 5 C 0.151593 6 N -0.397668 7 H 0.167594 8 H -0.001400 9 H 0.071097 10 H 0.067409 11 H -0.002415 12 Ag -0.933194 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.153610 2 C -0.073948 3 C 0.178552 4 C -0.076531 5 C 0.149178 6 N -0.397668 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.933194 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3488.3811 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9874 Y= 0.0000 Z= -24.0650 Tot= 24.7986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.5938 YY= -66.6205 ZZ= -227.4610 XY= 0.0000 XZ= -31.1240 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 54.2979 YY= 53.2713 ZZ= -107.5692 XY= 0.0000 XZ= -31.1240 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -223.4653 YYY= 0.0000 ZZZ= -1568.9572 XYY= -81.4360 XXY= 0.0000 XXZ= -231.8636 XZZ= -286.1833 YZZ= 0.0000 YYZ= -197.5869 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -860.3436 YYYY= -111.1803 ZZZZ=-12659.4869 XXXY= 0.0000 XXXZ= -777.6424 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1992.5396 ZZZY= 0.0000 XXYY= -182.8330 XXZZ= -1510.0776 YYZZ= -1131.0469 XXYZ= 0.0000 YYXZ= -248.9836 ZZXY= 0.0000 N-N= 2.848016953475D+02 E-N=-1.468021808258D+03 KE= 3.006797078939D+02 Exact polarizability: 190.768 -0.048 152.828 0.675 0.037 234.984 Approx polarizability: 289.026 0.000 203.363 0.111 0.000 297.919 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 14 13:58:28 2008, MaxMem= 5242880 cpu: 1.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8455 LenC2= 1177 LenP2D= 8226. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Wed May 14 13:58:31 2008, MaxMem= 5242880 cpu: 3.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 14 13:58:32 2008, MaxMem= 5242880 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral second 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed May 14 14:01:38 2008, MaxMem= 5242880 cpu: 186.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-2.35562434D+00-3.39676229D-09-9.46789099D+00 Polarizability= 1.90768081D+02-4.80655364D-02 1.52827581D+02 6.75254177D-01 3.67613687D-02 2.34983563D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003864 0.000000000 -0.000037969 2 6 -0.000012827 0.000000000 -0.000005143 3 6 0.000023068 0.000000000 0.000010929 4 6 -0.000010839 0.000000000 0.000010608 5 6 -0.000003776 0.000000000 -0.000046427 6 7 0.000007752 0.000000000 0.000066536 7 1 0.000003875 0.000000000 -0.000002105 8 1 -0.000006722 0.000000000 0.000002855 9 1 -0.000000169 0.000000000 -0.000004997 10 1 0.000000909 0.000000000 0.000000201 11 1 0.000003681 0.000000000 0.000008171 12 47 -0.000001089 0.000000000 -0.000002660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066536 RMS 0.000016136 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000029( 1) 3 C 2 0.000006( 2) 1 -0.000125( 12) 4 C 3 0.000006( 3) 2 -0.000052( 13) 1 0.000000( 22) 0 5 C 4 0.000038( 4) 3 0.000025( 14) 2 0.000000( 23) 0 6 N 1 -0.000029( 5) 2 -0.000148( 15) 3 0.000000( 24) 0 7 H 3 -0.000002( 6) 2 0.000008( 16) 1 0.000000( 25) 0 8 H 1 0.000004( 7) 6 0.000012( 17) 5 0.000000( 26) 0 9 H 2 -0.000002( 8) 1 -0.000009( 18) 6 0.000000( 27) 0 10 H 4 0.000001( 9) 3 0.000000( 19) 2 0.000000( 28) 0 11 H 5 -0.000002( 10) 4 -0.000018( 20) 3 0.000000( 29) 0 12 Ag 6 -0.000003( 11) 1 -0.000013( 21) 2 0.000000( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000147801 RMS 0.000038661 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.725138D+00 2 0.000000D+00 0.160348D+00 3 0.602642D-01 0.000000D+00 0.675247D+00 4 -0.133738D+00 0.000000D+00 0.242065D-01 0.734198D+00 5 0.000000D+00 -0.738246D-01 0.000000D+00 0.000000D+00 0.142286D+00 6 -0.370526D-01 0.000000D+00 -0.330199D+00 -0.399508D-01 0.000000D+00 7 0.361489D-01 0.000000D+00 -0.744413D-01 -0.292048D+00 0.000000D+00 8 0.000000D+00 0.102441D-01 0.000000D+00 0.000000D+00 -0.691658D-01 9 -0.380851D-01 0.000000D+00 -0.231895D-01 -0.117660D+00 0.000000D+00 10 -0.148218D-01 0.000000D+00 0.206020D-01 -0.516009D-01 0.000000D+00 11 0.000000D+00 -0.107766D-01 0.000000D+00 0.000000D+00 0.608794D-02 12 0.390636D-01 0.000000D+00 -0.551581D-01 0.163035D-01 0.000000D+00 13 -0.913384D-01 0.000000D+00 0.217773D-01 -0.189554D-01 0.000000D+00 14 0.000000D+00 0.599559D-02 0.000000D+00 0.000000D+00 -0.107856D-01 15 -0.125995D-01 0.000000D+00 0.500837D-01 -0.228764D-01 0.000000D+00 16 -0.266806D+00 0.000000D+00 0.854704D-01 0.298436D-01 0.000000D+00 17 0.000000D+00 -0.712917D-01 0.000000D+00 0.000000D+00 0.243309D-01 18 0.928145D-01 0.000000D+00 -0.170198D+00 0.354347D-01 0.000000D+00 19 -0.465024D-02 0.000000D+00 -0.208366D-02 0.282396D-02 0.000000D+00 20 0.000000D+00 0.870092D-02 0.000000D+00 0.000000D+00 0.663049D-02 21 -0.649823D-03 0.000000D+00 0.781333D-03 0.234363D-02 0.000000D+00 22 -0.252067D+00 0.000000D+00 -0.128403D+00 0.311251D-02 0.000000D+00 23 0.000000D+00 -0.409254D-01 0.000000D+00 0.000000D+00 0.682960D-02 24 -0.131545D+00 0.000000D+00 -0.139328D+00 -0.283454D-01 0.000000D+00 25 0.312530D-02 0.000000D+00 -0.662723D-02 -0.270508D+00 0.000000D+00 26 0.000000D+00 0.148091D-02 0.000000D+00 0.000000D+00 -0.405764D-01 27 0.304605D-01 0.000000D+00 -0.779401D-02 0.127190D+00 0.000000D+00 28 0.578571D-03 0.000000D+00 0.118789D-02 -0.277492D-02 0.000000D+00 29 0.000000D+00 -0.473551D-03 0.000000D+00 0.000000D+00 0.854878D-02 30 0.216817D-02 0.000000D+00 -0.984713D-03 0.386627D-02 0.000000D+00 31 -0.166472D-02 0.000000D+00 -0.223941D-02 -0.166440D-04 0.000000D+00 32 0.000000D+00 0.107000D-01 0.000000D+00 0.000000D+00 -0.376364D-03 33 -0.473679D-02 0.000000D+00 0.382147D-03 -0.118580D-02 0.000000D+00 34 0.945977D-04 0.000000D+00 0.286766D-03 -0.336459D-03 0.000000D+00 35 0.000000D+00 -0.177906D-03 0.000000D+00 0.000000D+00 0.148835D-04 36 -0.101958D-03 0.000000D+00 0.357301D-03 0.673875D-03 0.000000D+00 6 7 8 9 10 6 0.684027D+00 7 -0.668079D-01 0.662635D+00 8 0.000000D+00 0.000000D+00 0.152977D+00 9 -0.181803D+00 0.231607D-02 0.000000D+00 0.747248D+00 10 -0.869105D-02 -0.279362D+00 0.000000D+00 0.124046D+00 0.738791D+00 11 0.000000D+00 0.000000D+00 -0.690561D-01 0.000000D+00 0.000000D+00 12 0.626056D-01 0.732935D-01 0.000000D+00 -0.194730D+00 0.361561D-01 13 -0.415291D-01 0.433046D-01 0.000000D+00 0.337704D-01 -0.133138D+00 14 0.000000D+00 0.000000D+00 0.102881D-01 0.000000D+00 0.000000D+00 15 -0.510610D-01 0.701649D-01 0.000000D+00 -0.303529D-01 -0.374506D-01 16 0.872219D-01 -0.788914D-01 0.000000D+00 0.274207D-02 0.213252D-01 17 0.000000D+00 0.000000D+00 -0.107652D-01 0.000000D+00 0.000000D+00 18 -0.344285D-01 0.272817D-02 0.000000D+00 0.453694D-02 -0.391379D-01 19 -0.291821D-01 -0.614365D-01 0.000000D+00 -0.842432D-02 0.454413D-02 20 0.000000D+00 0.000000D+00 -0.488224D-01 0.000000D+00 0.000000D+00 21 -0.416742D-02 -0.862195D-02 0.000000D+00 -0.328600D+00 -0.298149D-02 22 0.561761D-02 0.131959D-02 0.000000D+00 0.613363D-03 0.883041D-04 23 0.000000D+00 0.000000D+00 0.699660D-02 0.000000D+00 0.000000D+00 24 -0.889588D-02 0.134525D-02 0.000000D+00 -0.594806D-02 0.116554D-02 25 0.127242D+00 -0.170303D-01 0.000000D+00 0.165736D-01 -0.321414D-02 26 0.000000D+00 0.000000D+00 0.441402D-02 0.000000D+00 0.000000D+00 27 -0.133895D+00 -0.164035D-01 0.000000D+00 0.114153D-01 -0.373418D-02 28 0.310930D-02 -0.168610D-01 0.000000D+00 -0.147443D-01 -0.286819D+00 29 0.000000D+00 0.000000D+00 0.435384D-02 0.000000D+00 0.000000D+00 30 -0.125979D-02 0.182921D-01 0.000000D+00 0.112671D-01 -0.116737D+00 31 -0.258786D-03 0.115871D-02 0.000000D+00 -0.108142D-02 0.453955D-02 32 0.000000D+00 0.000000D+00 0.698470D-02 0.000000D+00 0.000000D+00 33 -0.252446D-03 -0.182806D-02 0.000000D+00 -0.578707D-02 0.274760D-01 34 0.281667D-03 0.106248D-02 0.000000D+00 -0.669138D-04 -0.333636D-03 35 0.000000D+00 0.000000D+00 0.155138D-02 0.000000D+00 0.000000D+00 36 -0.670681D-03 -0.372476D-04 0.000000D+00 -0.405675D-02 -0.713363D-03 11 12 13 14 15 11 0.142070D+00 12 0.000000D+00 0.678495D+00 13 0.000000D+00 0.240888D-01 0.716413D+00 14 -0.737686D-01 0.000000D+00 0.000000D+00 0.160268D+00 15 0.000000D+00 -0.330073D+00 -0.627476D-01 0.000000D+00 0.683275D+00 16 0.000000D+00 -0.909150D-01 -0.278265D+00 0.000000D+00 -0.783752D-01 17 0.243542D-01 0.000000D+00 0.000000D+00 -0.713402D-01 0.000000D+00 18 0.000000D+00 -0.260452D-01 -0.856145D-01 0.000000D+00 -0.158887D+00 19 0.000000D+00 0.284242D-01 -0.441806D-02 0.000000D+00 0.242605D-02 20 0.659017D-02 0.000000D+00 0.000000D+00 0.871938D-02 0.000000D+00 21 0.000000D+00 -0.561281D-02 0.972076D-03 0.000000D+00 0.622866D-03 22 0.000000D+00 0.241669D-03 -0.120526D-02 0.000000D+00 0.234089D-02 23 -0.372594D-03 0.000000D+00 0.000000D+00 0.107097D-01 0.000000D+00 24 0.000000D+00 -0.347736D-03 0.485045D-02 0.000000D+00 -0.823512D-04 25 0.000000D+00 -0.294408D-02 0.334344D-03 0.000000D+00 -0.127934D-02 26 0.852610D-02 0.000000D+00 0.000000D+00 -0.473777D-03 0.000000D+00 27 0.000000D+00 -0.835296D-03 -0.224522D-02 0.000000D+00 -0.746542D-03 28 0.000000D+00 -0.116950D+00 0.138233D-02 0.000000D+00 0.602361D-02 29 -0.404542D-01 0.000000D+00 0.000000D+00 0.147840D-02 0.000000D+00 30 0.000000D+00 -0.117337D+00 -0.312284D-01 0.000000D+00 -0.617001D-02 31 0.000000D+00 -0.652289D-02 -0.234168D+00 0.000000D+00 0.134667D+00 32 0.679758D-02 0.000000D+00 0.000000D+00 -0.408863D-01 0.000000D+00 33 0.000000D+00 -0.103242D-01 0.137774D+00 0.000000D+00 -0.156935D+00 34 0.000000D+00 -0.239863D-03 0.530119D-04 0.000000D+00 -0.293466D-03 35 0.238766D-05 0.000000D+00 0.000000D+00 -0.204874D-03 0.000000D+00 36 0.000000D+00 -0.636929D-03 0.132212D-03 0.000000D+00 0.327125D-03 16 17 18 19 20 16 0.631684D+00 17 0.000000D+00 0.100526D+00 18 -0.849307D-02 0.000000D+00 0.373844D+00 19 -0.702841D-03 0.000000D+00 0.491298D-04 0.645982D-01 20 0.000000D+00 -0.388195D-02 0.000000D+00 0.000000D+00 0.332149D-01 21 0.642415D-04 0.000000D+00 0.123494D-02 0.887779D-02 0.000000D+00 22 -0.310326D-01 0.000000D+00 -0.803025D-02 -0.222276D-04 0.000000D+00 23 0.000000D+00 -0.444949D-02 0.000000D+00 0.000000D+00 -0.558278D-03 24 0.233816D-01 0.000000D+00 0.106228D-01 -0.135245D-02 0.000000D+00 25 0.211653D-02 0.000000D+00 -0.836708D-03 0.778104D-03 0.000000D+00 26 0.000000D+00 0.847027D-02 0.000000D+00 0.000000D+00 -0.408368D-02 27 -0.229342D-03 0.000000D+00 -0.572968D-02 0.342129D-03 0.000000D+00 28 0.215096D-02 0.000000D+00 0.269798D-03 0.740272D-03 0.000000D+00 29 0.000000D+00 0.847721D-02 0.000000D+00 0.000000D+00 -0.409481D-02 30 -0.303641D-03 0.000000D+00 -0.580769D-02 -0.396733D-03 0.000000D+00 31 -0.318889D-01 0.000000D+00 0.108413D-01 0.566704D-04 0.000000D+00 32 0.000000D+00 -0.446135D-02 0.000000D+00 0.000000D+00 -0.547246D-03 33 -0.205525D-01 0.000000D+00 0.114649D-01 0.133651D-02 0.000000D+00 34 0.466290D-03 0.000000D+00 -0.250946D-04 -0.231144D-02 0.000000D+00 35 0.000000D+00 0.310481D-04 0.000000D+00 0.000000D+00 -0.186744D-02 36 -0.114185D-04 0.000000D+00 -0.607805D-03 -0.165488D-04 0.000000D+00 21 22 23 24 25 21 0.335107D+00 22 0.275630D-03 0.280046D+00 23 0.000000D+00 0.000000D+00 0.262912D-01 24 0.687052D-04 0.129262D+00 0.000000D+00 0.143188D+00 25 0.620742D-03 0.643917D-03 0.000000D+00 0.755787D-03 0.284374D+00 26 0.000000D+00 0.000000D+00 -0.307685D-02 0.000000D+00 0.000000D+00 27 0.493338D-03 -0.105525D-02 0.000000D+00 0.405815D-03 -0.134279D+00 28 -0.585302D-03 -0.588231D-04 0.000000D+00 -0.138325D-03 -0.839597D-03 29 0.000000D+00 0.000000D+00 -0.202333D-02 0.000000D+00 0.000000D+00 30 0.595902D-03 -0.252417D-03 0.000000D+00 0.146660D-03 0.704308D-03 31 -0.275463D-03 -0.862838D-03 0.000000D+00 0.555012D-03 -0.299938D-04 32 0.000000D+00 0.000000D+00 0.520727D-03 0.000000D+00 0.000000D+00 33 0.943673D-05 -0.471747D-03 0.000000D+00 0.377471D-03 0.150028D-03 34 -0.400852D-04 0.384624D-04 0.000000D+00 0.657911D-04 0.250146D-03 35 0.000000D+00 0.000000D+00 0.580668D-04 0.000000D+00 0.000000D+00 36 -0.532857D-03 -0.138010D-03 0.000000D+00 -0.208146D-03 -0.801639D-04 26 27 28 29 30 26 0.274772D-01 27 0.000000D+00 0.135838D+00 28 0.000000D+00 -0.635663D-03 0.301597D+00 29 0.785041D-04 0.000000D+00 0.000000D+00 0.273630D-01 30 0.000000D+00 0.333886D-03 0.123132D+00 0.000000D+00 0.118500D+00 31 0.000000D+00 0.260794D-03 0.673117D-03 0.000000D+00 0.104536D-02 32 -0.201533D-02 0.000000D+00 0.000000D+00 -0.307056D-02 0.000000D+00 33 0.000000D+00 0.119578D-03 -0.779385D-03 0.000000D+00 0.365760D-03 34 0.000000D+00 0.329129D-03 0.231126D-03 0.000000D+00 -0.290325D-03 35 -0.220951D-03 0.000000D+00 0.000000D+00 -0.183251D-03 0.000000D+00 36 0.000000D+00 0.394489D-03 0.109480D-03 0.000000D+00 0.349937D-03 31 32 33 34 35 31 0.262166D+00 32 0.000000D+00 0.263002D-01 33 -0.137116D+00 0.000000D+00 0.160798D+00 34 0.367792D-04 0.000000D+00 -0.662102D-04 0.748637D-03 35 0.000000D+00 0.539706D-04 0.000000D+00 0.000000D+00 0.942689D-03 36 0.124538D-03 0.000000D+00 -0.217800D-03 0.586047D-04 0.000000D+00 36 36 0.550211D-02 Force constants in internal coordinates: 1 2 3 4 5 1 0.599058D+00 2 0.225463D+00 0.980269D+00 3 -0.447881D-01 0.267975D+00 0.646026D+00 4 -0.996188D-01 -0.221533D+00 0.236107D-01 0.539693D+00 5 0.357988D-01 -0.244160D+00 -0.115541D+00 0.166014D-01 0.564283D+00 6 -0.144540D-02 -0.654709D-03 -0.544288D-03 -0.784566D-03 -0.443900D-03 7 0.107184D-02 -0.203182D-02 -0.418724D-03 0.181752D-02 0.112369D-01 8 0.652744D-03 0.193570D-02 -0.127442D-02 -0.565729D-03 -0.598234D-03 9 0.156329D-02 -0.187650D-02 -0.787907D-03 -0.128069D-02 0.271818D-02 10 -0.784872D-03 0.109277D-01 0.114791D-01 0.270738D-02 -0.134866D-01 11 -0.505014D-02 -0.269750D-02 -0.185731D-03 -0.119028D-03 -0.262591D-02 12 0.911176D+00 0.222008D+01 0.844872D+00 -0.863644D+00 -0.862107D+00 13 0.605781D+00 0.233799D+01 0.119163D+01 -0.728475D+00 -0.104702D+01 14 0.834454D-01 0.112960D+01 0.858999D+00 -0.193817D+00 -0.657109D+00 15 0.575614D+00 0.962080D+00 0.208350D+00 -0.490001D+00 -0.231704D+00 16 0.713354D-02 0.398310D-01 -0.340479D-01 -0.711890D-02 -0.522103D-02 17 -0.329211D-01 0.422354D-02 0.123217D-01 0.678098D-03 0.471728D-01 18 0.295905D-01 -0.366415D-01 -0.973107D-02 0.249674D-02 0.791982D-02 19 -0.128659D-01 0.183103D-02 0.393647D-01 -0.192498D-01 -0.292886D-02 20 0.311805D-01 -0.599333D-01 -0.821846D-01 0.589465D-02 0.778492D-01 21 -0.365781D-02 -0.196319D-01 0.609285D-02 0.454883D-02 0.134355D-01 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.160915D-05 0.106752D-05 -0.120549D-05 -0.184224D-05 0.000000D+00 6 7 8 9 10 6 0.335397D+00 7 -0.249346D-03 0.357873D+00 8 -0.297456D-03 0.116450D-02 0.363553D+00 9 -0.238626D-03 0.172125D-03 0.158762D-03 0.363483D+00 10 -0.253888D-03 0.253621D-03 0.169299D-03 0.118348D-02 0.357664D+00 11 -0.535235D-03 0.224029D-03 0.269213D-03 0.256947D-03 0.227759D-03 12 0.596771D-03 -0.385574D-02 -0.207516D-01 -0.711963D-02 0.526446D-01 13 -0.897868D-02 -0.725297D-02 0.574795D-03 -0.819235D-02 0.699789D-01 14 0.112183D-02 -0.147337D-02 -0.342632D-02 -0.312640D-01 0.595987D-01 15 -0.295407D-02 -0.260604D-01 0.665602D-02 0.291430D-02 0.164610D-01 16 0.911298D-03 0.149416D-02 -0.100412D-02 0.101216D-02 -0.146277D-02 17 -0.243857D-03 -0.111081D-02 0.373837D-03 0.747787D-04 0.890891D-03 18 0.156547D-02 0.244165D-03 -0.163250D-02 -0.118893D-02 0.142794D-03 19 -0.158979D-02 -0.146027D-03 0.116670D-02 0.126989D-02 -0.269200D-03 20 0.234433D-03 -0.888812D-03 -0.712210D-04 -0.359678D-03 0.123170D-02 21 -0.129807D-02 -0.912431D-03 -0.673125D-03 0.899896D-03 0.812014D-03 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.112516D-05 -0.105935D-05 0.000000D+00 11 12 13 14 15 11 0.550257D-02 12 -0.104603D-01 0.983466D+01 13 0.314228D-04 0.948868D+01 0.107155D+02 14 0.444762D-03 0.460279D+01 0.567278D+01 0.400070D+01 15 -0.112975D-01 0.452493D+01 0.399006D+01 0.157808D+01 0.299159D+01 16 -0.947649D-04 -0.434090D-02 0.126957D+00 -0.205833D-01 -0.572246D-01 17 -0.219708D-03 0.108735D-01 0.521969D-01 0.355753D-01 0.114967D+00 18 0.629537D-03 0.116631D+00 -0.368901D-01 -0.693139D-02 0.331355D-01 19 -0.525240D-03 -0.223182D-01 0.347536D-01 0.145376D+00 -0.183547D-01 20 0.223533D-03 -0.261156D+00 -0.448968D+00 -0.365853D+00 -0.367252D-01 21 -0.458199D-03 0.226906D-01 -0.322923D-01 0.286811D-02 0.103399D+00 22 0.000000D+00 -0.440257D-05 -0.353371D-05 -0.198448D-05 -0.233495D-05 23 0.000000D+00 -0.126942D-05 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 -0.133180D-05 -0.118098D-05 0.000000D+00 -0.121856D-05 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.164016D-05 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.274901D+00 17 -0.487187D-02 0.276644D+00 18 0.283610D-02 0.392069D-02 0.239038D+00 19 0.302515D-02 -0.113241D-02 -0.428933D-02 0.238853D+00 20 -0.482653D-02 -0.418805D-02 -0.112622D-02 0.387010D-02 0.276393D+00 21 -0.610957D-01 0.102108D-02 0.106394D-01 0.968824D-02 0.824142D-03 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.122542D+00 22 0.000000D+00 0.109874D+01 23 0.000000D+00 0.678188D+00 0.557195D+00 24 0.000000D+00 0.685428D+00 0.404305D+00 0.563563D+00 25 0.000000D+00 -0.782040D-01 -0.355358D-01 -0.117479D-01 0.104643D+00 26 0.000000D+00 0.945606D-01 0.433620D-01 0.798665D-01 -0.183588D-02 27 0.000000D+00 -0.291880D-01 0.220001D-03 -0.642668D-01 -0.128053D-01 28 0.000000D+00 0.602431D-01 0.169166D-03 0.248488D-01 -0.128855D-01 29 0.000000D+00 0.207321D-01 0.584769D-01 -0.876258D-02 -0.171395D-02 30 -0.125529D-05 0.135226D-01 0.495020D-02 0.306274D-01 -0.359250D-01 26 27 28 29 30 26 0.902411D-01 27 -0.100701D-01 0.857525D-01 28 -0.664541D-02 0.245863D-03 0.860002D-01 29 0.170221D-02 -0.628194D-02 -0.960493D-02 0.818865D-01 30 0.116591D-02 -0.423036D-02 -0.352094D-02 0.103209D-02 0.110698D+00 Leave Link 716 at Wed May 14 14:01:39 2008, MaxMem= 5242880 cpu: 0.2 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Leave Link 106 at Wed May 14 14:01:39 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 86 basis functions, 220 primitive gaussians, 88 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 284.8016953475 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed May 14 14:01:41 2008, MaxMem= 5242880 cpu: 1.6 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6108. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 86 RedAO= T NBF= 86 NBsUse= 86 1.00D-06 NBFU= 86 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 778 NPtTot= 109114 NUsed= 112640 NTot= 112656 NSgBfM= 88 88 88 88. Leave Link 302 at Wed May 14 14:01:43 2008, MaxMem= 5242880 cpu: 1.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 285.0657203991 hartrees. Leave Link 303 at Wed May 14 14:01:43 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/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 Wed May 14 14:01:44 2008, MaxMem= 5242880 cpu: 0.5 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 112639 words used for storage of precomputed grid. IEnd= 953295 IEndB= 953295 NGot= 5242880 MDV= 5109218 LenX= 5109218 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -394.056076359011 DIIS: error= 1.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -394.056076359011 IErMin= 1 ErrMin= 1.62D-03 ErrMax= 1.62D-03 EMaxC= 1.00D-01 BMatC= 6.24D-05 BMatP= 6.24D-05 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.043 Goal= None Shift= 0.000 GapD= 0.043 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=6.36D-04 MaxDP=1.72D-02 OVMax= 3.78D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.59D-04 CP: 1.00D+00 E= -394.056180181328 Delta-E= -0.000103822317 Rises=F Damp=T DIIS: error= 9.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -394.056180181328 IErMin= 2 ErrMin= 9.46D-04 ErrMax= 9.46D-04 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 6.24D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.46D-03 Coeff-Com: -0.677D+00 0.168D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.670D+00 0.167D+01 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.65D-04 MaxDP=1.24D-02 DE=-1.04D-04 OVMax= 8.47D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.80D-04 CP: 1.00D+00 3.00D+00 E= -394.056405209928 Delta-E= -0.000225028601 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -394.056405209928 IErMin= 3 ErrMin= 3.10D-04 ErrMax= 3.10D-04 EMaxC= 1.00D-01 BMatC= 8.70D-06 BMatP= 2.01D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: -0.394D+00 0.838D+00 0.556D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.393D+00 0.835D+00 0.558D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=6.94D-05 MaxDP=1.78D-03 DE=-2.25D-04 OVMax= 2.46D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.68D-05 CP: 1.00D+00 2.96D+00 1.10D+00 E= -394.056418690930 Delta-E= -0.000013481002 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -394.056418690930 IErMin= 4 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 4.05D-07 BMatP= 8.70D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: 0.809D-01-0.107D+00 0.113D+00 0.914D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.808D-01-0.107D+00 0.112D+00 0.914D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.23D-05 MaxDP=1.21D-03 DE=-1.35D-05 OVMax= 2.09D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.20D-05 CP: 1.00D+00 3.00D+00 1.22D+00 9.89D-01 E= -394.056420041057 Delta-E= -0.000001350127 Rises=F Damp=F DIIS: error= 4.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -394.056420041057 IErMin= 5 ErrMin= 4.59D-05 ErrMax= 4.59D-05 EMaxC= 1.00D-01 BMatC= 5.42D-08 BMatP= 4.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.650D-01-0.103D+00-0.184D-01 0.331D+00 0.726D+00 Coeff: 0.650D-01-0.103D+00-0.184D-01 0.331D+00 0.726D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=2.55D-04 DE=-1.35D-06 OVMax= 3.55D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.82D-06 CP: 1.00D+00 3.00D+00 1.25D+00 1.09D+00 9.90D-01 E= -394.056420199619 Delta-E= -0.000000158562 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -394.056420199619 IErMin= 6 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 5.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-01-0.585D-01-0.274D-01 0.110D+00 0.445D+00 0.496D+00 Coeff: 0.354D-01-0.585D-01-0.274D-01 0.110D+00 0.445D+00 0.496D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=6.78D-05 DE=-1.59D-07 OVMax= 9.41D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 3.00D+00 1.26D+00 1.11D+00 1.02D+00 CP: 9.17D-01 E= -394.056420220035 Delta-E= -0.000000020416 Rises=F Damp=F DIIS: error= 7.71D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -394.056420220035 IErMin= 7 ErrMin= 7.71D-06 ErrMax= 7.71D-06 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 1.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.871D-02-0.145D-01-0.926D-02 0.796D-02 0.960D-01 0.262D+00 Coeff-Com: 0.649D+00 Coeff: 0.871D-02-0.145D-01-0.926D-02 0.796D-02 0.960D-01 0.262D+00 Coeff: 0.649D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.64D-05 DE=-2.04D-08 OVMax= 4.04D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.53D-07 CP: 1.00D+00 3.00D+00 1.26D+00 1.11D+00 1.04D+00 CP: 1.01D+00 8.29D-01 E= -394.056420221791 Delta-E= -0.000000001756 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -394.056420221791 IErMin= 8 ErrMin= 2.68D-06 ErrMax= 2.68D-06 EMaxC= 1.00D-01 BMatC= 4.73D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-03-0.837D-03-0.138D-02-0.106D-01-0.621D-02 0.921D-01 Coeff-Com: 0.420D+00 0.506D+00 Coeff: 0.499D-03-0.837D-03-0.138D-02-0.106D-01-0.621D-02 0.921D-01 Coeff: 0.420D+00 0.506D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=6.01D-06 DE=-1.76D-09 OVMax= 1.05D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 3.00D+00 1.26D+00 1.11D+00 1.04D+00 CP: 1.02D+00 8.88D-01 5.70D-01 E= -394.056420222376 Delta-E= -0.000000000585 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -394.056420222376 IErMin= 9 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 4.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-04-0.712D-06 0.118D-04-0.197D-02-0.378D-02 0.976D-02 Coeff-Com: 0.613D-01 0.946D-01 0.840D+00 Coeff: 0.188D-04-0.712D-06 0.118D-04-0.197D-02-0.378D-02 0.976D-02 Coeff: 0.613D-01 0.946D-01 0.840D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=4.31D-07 DE=-5.85D-10 OVMax= 9.03D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 3.00D+00 1.26D+00 1.11D+00 1.04D+00 CP: 1.02D+00 8.91D-01 5.84D-01 9.62D-01 E= -394.056420222418 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -394.056420222418 IErMin= 9 ErrMin= 1.23D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 6.15D-13 BMatP= 1.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-04 0.402D-04 0.112D-03-0.245D-03-0.162D-02-0.168D-02 Coeff-Com: 0.238D-02 0.142D-01 0.474D+00 0.512D+00 Coeff: -0.117D-04 0.402D-04 0.112D-03-0.245D-03-0.162D-02-0.168D-02 Coeff: 0.238D-02 0.142D-01 0.474D+00 0.512D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=2.00D-07 DE=-4.24D-11 OVMax= 1.95D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 7.61D-09 CP: 1.00D+00 3.00D+00 1.26D+00 1.11D+00 1.04D+00 CP: 1.02D+00 8.91D-01 5.84D-01 9.86D-01 7.46D-01 E= -394.056420222487 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 8.61D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -394.056420222487 IErMin=11 ErrMin= 8.61D-09 ErrMax= 8.61D-09 EMaxC= 1.00D-01 BMatC= 4.95D-15 BMatP= 6.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-05 0.112D-04 0.290D-04-0.909D-05-0.367D-03-0.747D-03 Coeff-Com: -0.950D-03 0.151D-02 0.112D+00 0.143D+00 0.746D+00 Coeff: -0.381D-05 0.112D-04 0.290D-04-0.909D-05-0.367D-03-0.747D-03 Coeff: -0.950D-03 0.151D-02 0.112D+00 0.143D+00 0.746D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.87D-09 MaxDP=3.70D-08 DE=-6.85D-11 OVMax= 4.76D-08 SCF Done: E(RB+HF-LYP) = -394.056420222 A.U. after 11 cycles Convg = 0.1867D-08 -V/T = 2.3106 S**2 = 0.0000 KE= 3.006801819966D+02 PE=-1.468281790777D+03 EE= 4.884794681586D+02 Leave Link 502 at Wed May 14 14:03:26 2008, MaxMem= 5242880 cpu: 102.4 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 86 NBasis= 86 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 86 NOA= 31 NOB= 31 NVA= 55 NVB= 55 **** Warning!!: The smallest alpha delta epsilon is 0.42645741D-01 Leave Link 801 at Wed May 14 14:03:27 2008, MaxMem= 5242880 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 12. Will process 13 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6108. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed May 14 14:03:28 2008, MaxMem= 5242880 cpu: 1.7 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 12. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed May 14 14:03:29 2008, MaxMem= 5242880 cpu: 0.9 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 12. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 5242806. G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Wed May 14 14:05:26 2008, MaxMem= 5242880 cpu: 116.5 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 5242806 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.191995D+03 2 0.000000D+00 0.153979D+03 3 0.208381D+01 0.000000D+00 0.235402D+03 Isotropic polarizability for W= 0.000000 193.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed May 14 14:06:57 2008, MaxMem= 5242880 cpu: 90.1 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.24404 -10.14181 -10.13923 -10.11329 -10.11056 Alpha occ. eigenvalues -- -10.10778 -3.35687 -1.99540 -1.99435 -1.99427 Alpha occ. eigenvalues -- -0.85484 -0.70703 -0.67246 -0.53756 -0.53183 Alpha occ. eigenvalues -- -0.43070 -0.38542 -0.37966 -0.34253 -0.30331 Alpha occ. eigenvalues -- -0.29796 -0.27192 -0.19003 -0.17557 -0.15991 Alpha occ. eigenvalues -- -0.08516 -0.08472 -0.08458 -0.08351 -0.08347 Alpha occ. eigenvalues -- 0.02176 Alpha virt. eigenvalues -- 0.06441 0.07266 0.12188 0.12478 0.12579 Alpha virt. eigenvalues -- 0.21967 0.23214 0.24583 0.25497 0.26260 Alpha virt. eigenvalues -- 0.26606 0.27296 0.27651 0.27911 0.32614 Alpha virt. eigenvalues -- 0.34472 0.37370 0.38865 0.40932 0.42404 Alpha virt. eigenvalues -- 0.43915 0.45698 0.46102 0.48928 0.50806 Alpha virt. eigenvalues -- 0.51159 0.53481 0.54773 0.55033 0.56141 Alpha virt. eigenvalues -- 0.58809 0.66477 0.67864 0.72136 0.74905 Alpha virt. eigenvalues -- 0.75283 0.77050 0.79251 0.79437 0.79758 Alpha virt. eigenvalues -- 0.80349 0.80902 0.81293 0.86388 0.98759 Alpha virt. eigenvalues -- 1.15954 1.17252 1.19453 1.22459 1.28290 Alpha virt. eigenvalues -- 1.28857 1.44937 1.47283 1.58463 1.76704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.446590 0.394621 -0.094230 -0.041907 -0.231029 0.524138 2 C 0.394621 5.196597 0.508511 -0.049586 -0.042347 -0.047572 3 C -0.094230 0.508511 5.123220 0.508572 -0.097014 -0.037500 4 C -0.041907 -0.049586 0.508572 5.220065 0.391577 -0.049163 5 C -0.231029 -0.042347 -0.097014 0.391577 5.459901 0.526370 6 N 0.524138 -0.047572 -0.037500 -0.049163 0.526370 6.194415 7 H 0.004066 -0.019355 0.286329 -0.021323 0.003954 -0.000329 8 H 0.331366 -0.057271 0.004899 -0.001789 0.008036 -0.034316 9 H -0.019745 0.298267 -0.012231 0.006188 0.001543 0.003555 10 H 0.001520 0.006203 -0.010447 0.292443 -0.020347 0.003659 11 H 0.008534 -0.001955 0.004840 -0.059572 0.326925 -0.034565 12 Ag 0.000168 0.006483 -0.062840 0.004912 0.000167 -0.000343 7 8 9 10 11 12 1 C 0.004066 0.331366 -0.019745 0.001520 0.008534 0.000168 2 C -0.019355 -0.057271 0.298267 0.006203 -0.001955 0.006483 3 C 0.286329 0.004899 -0.012231 -0.010447 0.004840 -0.062840 4 C -0.021323 -0.001789 0.006188 0.292443 -0.059572 0.004912 5 C 0.003954 0.008036 0.001543 -0.020347 0.326925 0.000167 6 N -0.000329 -0.034316 0.003555 0.003659 -0.034565 -0.000343 7 H 0.396264 -0.000052 -0.001406 -0.001260 -0.000054 0.051113 8 H -0.000052 0.524454 0.003910 0.000007 0.000027 0.000024 9 H -0.001406 0.003910 0.480857 -0.000073 0.000006 0.002546 10 H -0.001260 0.000007 -0.000073 0.498026 0.004510 0.003039 11 H -0.000054 0.000027 0.000006 0.004510 0.545356 0.000067 12 Ag 0.051113 0.000024 0.002546 0.003039 0.000067 19.967314 Mulliken atomic charges: 1 1 C -0.324092 2 C -0.192594 3 C -0.122108 4 C -0.200417 5 C -0.327737 6 N -0.048347 7 H 0.302053 8 H 0.220706 9 H 0.236583 10 H 0.222721 11 H 0.205881 12 Ag -0.972651 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.103386 2 C 0.043989 3 C 0.179945 4 C 0.022305 5 C -0.121855 6 N -0.048347 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.972651 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.155039 2 C -0.142999 3 C 0.010122 4 C -0.147697 5 C 0.150746 6 N -0.398347 7 H 0.165782 8 H 0.007274 9 H 0.076761 10 H 0.064578 11 H -0.008297 12 Ag -0.932962 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.162313 2 C -0.066238 3 C 0.175904 4 C -0.083120 5 C 0.142450 6 N -0.398347 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.932962 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3490.2157 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.9118 Y= 0.0000 Z= -24.0714 Tot= 25.0440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.9712 YY= -66.6403 ZZ= -227.5315 XY= 0.0000 XZ= -35.1591 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 52.7431 YY= 54.0740 ZZ= -106.8172 XY= 0.0000 XZ= -35.1591 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -233.6193 YYY= 0.0000 ZZZ= -1569.6789 XYY= -82.9913 XXY= 0.0000 XXZ= -242.5703 XZZ= -311.6547 YZZ= 0.0000 YYZ= -197.7110 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -897.2260 YYYY= -111.4103 ZZZZ=-12666.8224 XXXY= 0.0000 XXXZ= -824.3660 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2161.2732 ZZZY= 0.0000 XXYY= -186.9668 XXZZ= -1577.8145 YYZZ= -1131.8908 XXYZ= 0.0000 YYXZ= -257.3967 ZZXY= 0.0000 N-N= 2.850657203991D+02 E-N=-1.468281790147D+03 KE= 3.006801819966D+02 Exact polarizability: 191.995 0.000 153.979 2.084 0.000 235.402 Approx polarizability: 288.349 0.000 203.030 0.859 0.000 297.652 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 14 14:06:58 2008, MaxMem= 5242880 cpu: 0.9 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-2.71930607D+00-3.45304498D-09-9.47040987D+00 Polarizability= 1.91994650D+02 2.54070072D-08 1.53979453D+02 2.08381190D+00-3.65308536D-08 2.35402098D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557038 0.000000000 -0.000475151 2 6 0.000015079 0.000000000 0.000354363 3 6 -0.000185073 0.000000000 0.000022337 4 6 -0.000011870 0.000000000 -0.000304175 5 6 -0.000522426 0.000000000 0.000381447 6 7 0.000687374 0.000000000 0.000079737 7 1 0.000075255 0.000000000 -0.000028086 8 1 0.000220139 0.000000000 0.000206519 9 1 0.000087072 0.000000000 -0.000259818 10 1 0.000139962 0.000000000 0.000236150 11 1 0.000229611 0.000000000 -0.000220435 12 47 0.001711641 0.000000000 0.000007112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001711641 RMS 0.000371395 Leave Link 716 at Wed May 14 14:06:58 2008, MaxMem= 5242880 cpu: 0.2 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Wed May 14 14:06:58 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 86 basis functions, 220 primitive gaussians, 88 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 284.8016953475 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed May 14 14:07:01 2008, MaxMem= 5242880 cpu: 1.5 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6108. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 86 RedAO= T NBF= 86 NBsUse= 86 1.00D-06 NBFU= 86 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 778 NPtTot= 109114 NUsed= 112640 NTot= 112656 NSgBfM= 88 88 88 88. Leave Link 302 at Wed May 14 14:07:02 2008, MaxMem= 5242880 cpu: 1.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 284.5376702959 hartrees. Leave Link 303 at Wed May 14 14:07:03 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/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 Wed May 14 14:07:03 2008, MaxMem= 5242880 cpu: 0.5 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 112639 words used for storage of precomputed grid. IEnd= 953295 IEndB= 953295 NGot= 5242880 MDV= 5109218 LenX= 5109218 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -394.047173389253 DIIS: error= 1.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -394.047173389253 IErMin= 1 ErrMin= 1.62D-03 ErrMax= 1.62D-03 EMaxC= 1.00D-01 BMatC= 6.24D-05 BMatP= 6.24D-05 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.042 Goal= None Shift= 0.000 GapD= 0.042 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=6.36D-04 MaxDP=1.71D-02 OVMax= 3.78D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.59D-04 CP: 1.00D+00 E= -394.047277196695 Delta-E= -0.000103807442 Rises=F Damp=T DIIS: error= 9.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -394.047277196695 IErMin= 2 ErrMin= 9.46D-04 ErrMax= 9.46D-04 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 6.24D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.46D-03 Coeff-Com: -0.677D+00 0.168D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.670D+00 0.167D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.65D-04 MaxDP=1.24D-02 DE=-1.04D-04 OVMax= 8.48D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.80D-04 CP: 1.00D+00 2.99D+00 E= -394.047502152501 Delta-E= -0.000224955806 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -394.047502152501 IErMin= 3 ErrMin= 3.10D-04 ErrMax= 3.10D-04 EMaxC= 1.00D-01 BMatC= 8.69D-06 BMatP= 2.01D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: -0.394D+00 0.837D+00 0.556D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.393D+00 0.835D+00 0.558D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=6.93D-05 MaxDP=1.78D-03 DE=-2.25D-04 OVMax= 2.45D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.68D-05 CP: 1.00D+00 2.96D+00 1.10D+00 E= -394.047515618956 Delta-E= -0.000013466456 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -394.047515618956 IErMin= 4 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 4.04D-07 BMatP= 8.69D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: 0.812D-01-0.108D+00 0.112D+00 0.914D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.811D-01-0.108D+00 0.112D+00 0.914D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.22D-05 MaxDP=1.20D-03 DE=-1.35D-05 OVMax= 2.09D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.19D-05 CP: 1.00D+00 3.00D+00 1.22D+00 9.89D-01 E= -394.047516970127 Delta-E= -0.000001351170 Rises=F Damp=F DIIS: error= 4.60D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -394.047516970127 IErMin= 5 ErrMin= 4.60D-05 ErrMax= 4.60D-05 EMaxC= 1.00D-01 BMatC= 5.00D-08 BMatP= 4.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.641D-01-0.102D+00-0.224D-01 0.311D+00 0.750D+00 Coeff: 0.641D-01-0.102D+00-0.224D-01 0.311D+00 0.750D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=2.64D-04 DE=-1.35D-06 OVMax= 3.65D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.61D-06 CP: 1.00D+00 3.00D+00 1.25D+00 1.09D+00 9.93D-01 E= -394.047517131069 Delta-E= -0.000000160942 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -394.047517131069 IErMin= 6 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 5.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-01-0.534D-01-0.261D-01 0.948D-01 0.413D+00 0.540D+00 Coeff: 0.323D-01-0.534D-01-0.261D-01 0.948D-01 0.413D+00 0.540D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=6.44D-05 DE=-1.61D-07 OVMax= 8.67D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 1.00D+00 3.00D+00 1.26D+00 1.11D+00 1.02D+00 CP: 9.85D-01 E= -394.047517144524 Delta-E= -0.000000013455 Rises=F Damp=F DIIS: error= 6.83D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -394.047517144524 IErMin= 7 ErrMin= 6.83D-06 ErrMax= 6.83D-06 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.693D-02-0.116D-01-0.767D-02 0.275D-02 0.741D-01 0.282D+00 Coeff-Com: 0.653D+00 Coeff: 0.693D-02-0.116D-01-0.767D-02 0.275D-02 0.741D-01 0.282D+00 Coeff: 0.653D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=9.50D-07 MaxDP=2.39D-05 DE=-1.35D-08 OVMax= 3.78D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.36D-07 CP: 1.00D+00 3.00D+00 1.26D+00 1.11D+00 1.04D+00 CP: 1.07D+00 7.87D-01 E= -394.047517145827 Delta-E= -0.000000001303 Rises=F Damp=F DIIS: error= 3.90D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -394.047517145827 IErMin= 8 ErrMin= 3.90D-06 ErrMax= 3.90D-06 EMaxC= 1.00D-01 BMatC= 5.23D-10 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-03-0.846D-03-0.139D-02-0.106D-01-0.642D-02 0.118D+00 Coeff-Com: 0.452D+00 0.449D+00 Coeff: 0.506D-03-0.846D-03-0.139D-02-0.106D-01-0.642D-02 0.118D+00 Coeff: 0.452D+00 0.449D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.22D-07 MaxDP=6.07D-06 DE=-1.30D-09 OVMax= 1.00D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.98D-08 CP: 1.00D+00 3.00D+00 1.26D+00 1.11D+00 1.04D+00 CP: 1.08D+00 8.53D-01 5.21D-01 E= -394.047517146445 Delta-E= -0.000000000619 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -394.047517146445 IErMin= 9 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 5.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-04-0.177D-04-0.249D-04-0.224D-02-0.404D-02 0.162D-01 Coeff-Com: 0.789D-01 0.984D-01 0.813D+00 Coeff: 0.287D-04-0.177D-04-0.249D-04-0.224D-02-0.404D-02 0.162D-01 Coeff: 0.789D-01 0.984D-01 0.813D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.27D-08 MaxDP=5.90D-07 DE=-6.19D-10 OVMax= 6.93D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 3.00D+00 1.26D+00 1.11D+00 1.04D+00 CP: 1.08D+00 8.55D-01 5.38D-01 9.47D-01 E= -394.047517146517 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -394.047517146517 IErMin= 9 ErrMin= 1.34D-07 ErrMax= 1.46D-07 EMaxC= 1.00D-01 BMatC= 7.81D-13 BMatP= 1.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-04 0.426D-04 0.115D-03-0.257D-03-0.173D-02-0.170D-02 Coeff-Com: 0.348D-02 0.154D-01 0.473D+00 0.511D+00 Coeff: -0.128D-04 0.426D-04 0.115D-03-0.257D-03-0.173D-02-0.170D-02 Coeff: 0.348D-02 0.154D-01 0.473D+00 0.511D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.84D-07 DE=-7.17D-11 OVMax= 2.55D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 8.09D-09 CP: 1.00D+00 3.00D+00 1.26D+00 1.11D+00 1.04D+00 CP: 1.08D+00 8.56D-01 5.36D-01 9.71D-01 7.06D-01 E= -394.047517146430 Delta-E= 0.000000000087 Rises=F Damp=F DIIS: error= 1.58D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -394.047517146517 IErMin=11 ErrMin= 1.58D-08 ErrMax= 1.58D-08 EMaxC= 1.00D-01 BMatC= 8.24D-15 BMatP= 7.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-05 0.142D-04 0.389D-04-0.342D-04-0.535D-03-0.908D-03 Coeff-Com: -0.501D-03 0.370D-02 0.151D+00 0.183D+00 0.664D+00 Coeff: -0.453D-05 0.142D-04 0.389D-04-0.342D-04-0.535D-03-0.908D-03 Coeff: -0.501D-03 0.370D-02 0.151D+00 0.183D+00 0.664D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.43D-09 MaxDP=4.07D-08 DE= 8.71D-11 OVMax= 7.66D-08 SCF Done: E(RB+HF-LYP) = -394.047517146 A.U. after 11 cycles Convg = 0.2429D-08 -V/T = 2.3105 S**2 = 0.0000 KE= 3.006801027094D+02 PE=-1.467748661060D+03 EE= 4.884833709083D+02 Leave Link 502 at Wed May 14 14:08:43 2008, MaxMem= 5242880 cpu: 99.7 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 86 NBasis= 86 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 86 NOA= 31 NOB= 31 NVA= 55 NVB= 55 **** Warning!!: The smallest alpha delta epsilon is 0.42175486D-01 Leave Link 801 at Wed May 14 14:08:44 2008, MaxMem= 5242880 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 12. Will process 13 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6108. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed May 14 14:08:45 2008, MaxMem= 5242880 cpu: 1.7 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 12. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed May 14 14:08:46 2008, MaxMem= 5242880 cpu: 0.2 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 12. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 5242806. G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Wed May 14 14:10:43 2008, MaxMem= 5242880 cpu: 116.6 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 5242806 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.191838D+03 2 0.000000D+00 0.153963D+03 3 -0.801575D+00 0.000000D+00 0.235329D+03 Isotropic polarizability for W= 0.000000 193.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed May 14 14:12:13 2008, MaxMem= 5242880 cpu: 89.8 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.23556 -10.13316 -10.13085 -10.10428 -10.10230 Alpha occ. eigenvalues -- -10.09911 -3.34783 -1.98636 -1.98531 -1.98523 Alpha occ. eigenvalues -- -0.84632 -0.69840 -0.66390 -0.52900 -0.52323 Alpha occ. eigenvalues -- -0.42211 -0.37683 -0.37104 -0.33398 -0.29478 Alpha occ. eigenvalues -- -0.28929 -0.26334 -0.18142 -0.16701 -0.15149 Alpha occ. eigenvalues -- -0.07612 -0.07568 -0.07554 -0.07447 -0.07442 Alpha occ. eigenvalues -- 0.03080 Alpha virt. eigenvalues -- 0.07297 0.08124 0.13094 0.13384 0.13489 Alpha virt. eigenvalues -- 0.22826 0.24093 0.25497 0.26321 0.27174 Alpha virt. eigenvalues -- 0.27511 0.28159 0.28576 0.28693 0.33471 Alpha virt. eigenvalues -- 0.35330 0.38229 0.39723 0.41777 0.43293 Alpha virt. eigenvalues -- 0.44764 0.46557 0.46973 0.49799 0.51669 Alpha virt. eigenvalues -- 0.52014 0.54332 0.55642 0.55899 0.57004 Alpha virt. eigenvalues -- 0.59670 0.67338 0.68743 0.73002 0.75745 Alpha virt. eigenvalues -- 0.76144 0.77914 0.80131 0.80342 0.80660 Alpha virt. eigenvalues -- 0.81250 0.81727 0.82181 0.87287 0.99595 Alpha virt. eigenvalues -- 1.16829 1.18075 1.20312 1.23348 1.29150 Alpha virt. eigenvalues -- 1.29707 1.45759 1.48189 1.59335 1.77552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462385 0.390965 -0.097010 -0.042540 -0.231077 0.525685 2 C 0.390965 5.215723 0.509569 -0.049525 -0.041661 -0.048932 3 C -0.097010 0.509569 5.123047 0.507618 -0.094273 -0.037499 4 C -0.042540 -0.049525 0.507618 5.200125 0.395500 -0.048020 5 C -0.231077 -0.041661 -0.094273 0.395500 5.444492 0.524966 6 N 0.525685 -0.048932 -0.037499 -0.048020 0.524966 6.195091 7 H 0.004030 -0.020110 0.286257 -0.020551 0.003992 -0.000330 8 H 0.326816 -0.059300 0.004929 -0.001939 0.008462 -0.034665 9 H -0.020600 0.292606 -0.010373 0.006201 0.001509 0.003650 10 H 0.001550 0.006189 -0.012288 0.298215 -0.019579 0.003567 11 H 0.008067 -0.001798 0.004828 -0.057325 0.331282 -0.034283 12 Ag 0.000263 0.005568 -0.062938 0.005657 0.000109 -0.000350 7 8 9 10 11 12 1 C 0.004030 0.326816 -0.020600 0.001550 0.008067 0.000263 2 C -0.020110 -0.059300 0.292606 0.006189 -0.001798 0.005568 3 C 0.286257 0.004929 -0.010373 -0.012288 0.004828 -0.062938 4 C -0.020551 -0.001939 0.006201 0.298215 -0.057325 0.005657 5 C 0.003992 0.008462 0.001509 -0.019579 0.331282 0.000109 6 N -0.000330 -0.034665 0.003650 0.003567 -0.034283 -0.000350 7 H 0.395950 -0.000055 -0.001277 -0.001381 -0.000051 0.051179 8 H -0.000055 0.545354 0.004477 0.000006 0.000026 0.000081 9 H -0.001277 0.004477 0.495306 -0.000072 0.000007 0.003482 10 H -0.001381 0.000006 -0.000072 0.482743 0.003938 0.002232 11 H -0.000051 0.000026 0.000007 0.003938 0.525196 0.000020 12 Ag 0.051179 0.000081 0.003482 0.002232 0.000020 19.967200 Mulliken atomic charges: 1 1 C -0.328534 2 C -0.199295 3 C -0.121866 4 C -0.193416 5 C -0.323720 6 N -0.048880 7 H 0.302347 8 H 0.205809 9 H 0.225085 10 H 0.234881 11 H 0.220092 12 Ag -0.972503 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.122725 2 C 0.025790 3 C 0.180481 4 C 0.041465 5 C -0.103628 6 N -0.048880 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.972503 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.154371 2 C -0.148867 3 C 0.009561 4 C -0.141539 5 C 0.151055 6 N -0.399227 7 H 0.166668 8 H -0.007654 9 H 0.068698 10 H 0.073413 11 H 0.006081 12 Ag -0.932559 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.146716 2 C -0.080170 3 C 0.176229 4 C -0.068126 5 C 0.157136 6 N -0.399227 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.932559 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3486.7519 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0634 Y= 0.0000 Z= -24.0656 Tot= 24.5925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3713 YY= -66.6385 ZZ= -227.4741 XY= 0.0000 XZ= -27.1001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 55.7900 YY= 52.5228 ZZ= -108.3128 XY= 0.0000 XZ= -27.1001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -213.9030 YYY= 0.0000 ZZZ= -1569.2254 XYY= -79.9298 XXY= 0.0000 XXZ= -222.1064 XZZ= -260.8336 YZZ= 0.0000 YYZ= -197.6942 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -827.4032 YYYY= -111.3932 ZZZZ=-12662.8392 XXXY= 0.0000 XXXZ= -734.5216 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1825.1794 ZZZY= 0.0000 XXYY= -179.2406 XXZZ= -1448.6228 YYZZ= -1131.7524 XXYZ= 0.0000 YYXZ= -240.8709 ZZXY= 0.0000 N-N= 2.845376702959D+02 E-N=-1.467748659639D+03 KE= 3.006801027094D+02 Exact polarizability: 191.838 0.000 153.963 -0.802 0.000 235.329 Approx polarizability: 288.253 0.000 202.997 -0.629 0.000 297.594 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 14 14:12:14 2008, MaxMem= 5242880 cpu: 0.9 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-1.99211072D+00-3.34284312D-09-9.46812199D+00 Polarizability= 1.91837950D+02 3.33838623D-08 1.53962606D+02 -8.01575267D-01-3.64609107D-08 2.35329429D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000552735 0.000000000 0.000387349 2 6 -0.000049147 0.000000000 -0.000344660 3 6 0.000229539 0.000000000 0.000005016 4 6 0.000001044 0.000000000 0.000345522 5 6 0.000510478 0.000000000 -0.000485924 6 7 -0.000671661 0.000000000 0.000059711 7 1 -0.000067678 0.000000000 -0.000015151 8 1 -0.000260438 0.000000000 -0.000208462 9 1 -0.000108860 0.000000000 0.000255488 10 1 -0.000115262 0.000000000 -0.000230833 11 1 -0.000197785 0.000000000 0.000229022 12 47 -0.001712691 0.000000000 0.000002922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712691 RMS 0.000372116 Leave Link 716 at Wed May 14 14:12:14 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Wed May 14 14:12:15 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 86 basis functions, 220 primitive gaussians, 88 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 284.8016953475 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed May 14 14:12:17 2008, MaxMem= 5242880 cpu: 1.6 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6108. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 86 RedAO= T NBF= 86 NBsUse= 86 1.00D-06 NBFU= 86 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 778 NPtTot= 109114 NUsed= 112640 NTot= 112656 NSgBfM= 88 88 88 88. Leave Link 302 at Wed May 14 14:12:19 2008, MaxMem= 5242880 cpu: 1.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 284.8016953477 hartrees. Leave Link 303 at Wed May 14 14:12:19 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/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 Wed May 14 14:12:20 2008, MaxMem= 5242880 cpu: 0.5 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 112639 words used for storage of precomputed grid. IEnd= 953295 IEndB= 953295 NGot= 5242880 MDV= 5109218 LenX= 5109218 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -394.051624874139 DIIS: error= 1.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -394.051624874139 IErMin= 1 ErrMin= 1.57D-03 ErrMax= 1.57D-03 EMaxC= 1.00D-01 BMatC= 3.83D-05 BMatP= 3.83D-05 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.042 Goal= None Shift= 0.000 GapD= 0.042 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.15D-04 MaxDP=1.66D-02 OVMax= 3.69D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.29D-04 CP: 1.00D+00 E= -394.051704197932 Delta-E= -0.000079323793 Rises=F Damp=T DIIS: error= 9.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -394.051704197932 IErMin= 2 ErrMin= 9.43D-04 ErrMax= 9.43D-04 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 3.83D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.43D-03 Coeff-Com: -0.125D+01 0.225D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.124D+01 0.224D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.41D-04 MaxDP=1.24D-02 DE=-7.93D-05 OVMax= 9.71D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.55D-04 CP: 1.00D+00 3.00D+00 E= -394.051897212182 Delta-E= -0.000193014250 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -394.051897212182 IErMin= 3 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 1.42D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.154D+00-0.210D+00 0.106D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.154D+00-0.210D+00 0.106D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=4.83D-05 MaxDP=1.81D-03 DE=-1.93D-04 OVMax= 2.92D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.24D-05 CP: 1.00D+00 3.00D+00 1.23D+00 E= -394.051899310630 Delta-E= -0.000002098448 Rises=F Damp=F DIIS: error= 6.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -394.051899310630 IErMin= 4 ErrMin= 6.02D-05 ErrMax= 6.02D-05 EMaxC= 1.00D-01 BMatC= 9.15D-08 BMatP= 2.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D+00-0.270D+00 0.361D+00 0.731D+00 Coeff: 0.178D+00-0.270D+00 0.361D+00 0.731D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=3.38D-04 DE=-2.10D-06 OVMax= 6.12D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.41D-06 CP: 1.00D+00 3.00D+00 1.31D+00 1.07D+00 E= -394.051899589770 Delta-E= -0.000000279140 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -394.051899589770 IErMin= 5 ErrMin= 2.22D-05 ErrMax= 2.22D-05 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 9.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.881D-01-0.135D+00 0.634D-01 0.380D+00 0.603D+00 Coeff: 0.881D-01-0.135D+00 0.634D-01 0.380D+00 0.603D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=1.06D-04 DE=-2.79D-07 OVMax= 2.64D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.15D-06 CP: 1.00D+00 3.00D+00 1.33D+00 1.13D+00 1.12D+00 E= -394.051899625638 Delta-E= -0.000000035868 Rises=F Damp=F DIIS: error= 9.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -394.051899625638 IErMin= 6 ErrMin= 9.39D-06 ErrMax= 9.39D-06 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-01-0.435D-01 0.117D-02 0.123D+00 0.318D+00 0.572D+00 Coeff: 0.286D-01-0.435D-01 0.117D-02 0.123D+00 0.318D+00 0.572D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=3.41D-05 DE=-3.59D-08 OVMax= 1.23D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 3.00D+00 1.33D+00 1.16D+00 1.30D+00 CP: 1.14D+00 E= -394.051899630579 Delta-E= -0.000000004942 Rises=F Damp=F DIIS: error= 5.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -394.051899630579 IErMin= 7 ErrMin= 5.19D-06 ErrMax= 5.19D-06 EMaxC= 1.00D-01 BMatC= 9.02D-10 BMatP= 2.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.329D-02-0.134D-01-0.991D-02 0.737D-01 0.408D+00 Coeff-Com: 0.540D+00 Coeff: -0.201D-02 0.329D-02-0.134D-01-0.991D-02 0.737D-01 0.408D+00 Coeff: 0.540D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.63D-05 DE=-4.94D-09 OVMax= 9.16D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.12D-07 CP: 1.00D+00 3.00D+00 1.33D+00 1.18D+00 1.43D+00 CP: 1.40D+00 1.06D+00 E= -394.051899633007 Delta-E= -0.000000002427 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -394.051899633007 IErMin= 8 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 9.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02 0.267D-02 0.158D-02-0.109D-01-0.348D-01-0.839D-01 Coeff-Com: -0.459D-01 0.117D+01 Coeff: -0.173D-02 0.267D-02 0.158D-02-0.109D-01-0.348D-01-0.839D-01 Coeff: -0.459D-01 0.117D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=2.57D-05 DE=-2.43D-09 OVMax= 8.67D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.67D-08 CP: 1.00D+00 3.00D+00 1.33D+00 1.19D+00 1.54D+00 CP: 1.64D+00 1.40D+00 1.60D+00 E= -394.051899633642 Delta-E= -0.000000000635 Rises=F Damp=F DIIS: error= 4.71D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -394.051899633642 IErMin= 9 ErrMin= 4.71D-07 ErrMax= 4.71D-07 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-03 0.114D-02 0.425D-02-0.562D-02-0.416D-01-0.154D+00 Coeff-Com: -0.156D+00 0.787D+00 0.566D+00 Coeff: -0.774D-03 0.114D-02 0.425D-02-0.562D-02-0.416D-01-0.154D+00 Coeff: -0.156D+00 0.787D+00 0.566D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=5.07D-07 MaxDP=1.01D-05 DE=-6.35D-10 OVMax= 3.40D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.39D-08 CP: 1.00D+00 3.00D+00 1.33D+00 1.20D+00 1.59D+00 CP: 1.73D+00 1.54D+00 1.84D+00 8.39D-01 E= -394.051899633665 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -394.051899633665 IErMin=10 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 3.50D-13 BMatP= 1.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-04 0.265D-04 0.183D-03 0.343D-03-0.169D-03-0.382D-02 Coeff-Com: -0.101D-01-0.854D-01 0.919D-01 0.101D+01 Coeff: -0.315D-04 0.265D-04 0.183D-03 0.343D-03-0.169D-03-0.382D-02 Coeff: -0.101D-01-0.854D-01 0.919D-01 0.101D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=3.22D-06 DE=-2.29D-11 OVMax= 1.09D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 3.00D+00 1.33D+00 1.20D+00 1.61D+00 CP: 1.76D+00 1.59D+00 1.93D+00 9.62D-01 1.04D+00 E= -394.051899633881 Delta-E= -0.000000000216 Rises=F Damp=F DIIS: error= 2.54D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -394.051899633881 IErMin=11 ErrMin= 2.54D-08 ErrMax= 2.54D-08 EMaxC= 1.00D-01 BMatC= 4.12D-14 BMatP= 3.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-05-0.754D-05-0.615D-04 0.294D-03 0.128D-02 0.312D-02 Coeff-Com: 0.103D-02-0.651D-01 0.213D-01 0.468D+00 0.570D+00 Coeff: -0.103D-05-0.754D-05-0.615D-04 0.294D-03 0.128D-02 0.312D-02 Coeff: 0.103D-02-0.651D-01 0.213D-01 0.468D+00 0.570D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.84D-07 DE=-2.16D-10 OVMax= 6.85D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 2.76D-09 CP: 1.00D+00 3.00D+00 1.33D+00 1.20D+00 1.61D+00 CP: 1.76D+00 1.59D+00 1.93D+00 9.74D-01 1.10D+00 CP: 7.07D-01 E= -394.051899633675 Delta-E= 0.000000000206 Rises=F Damp=F DIIS: error= 3.90D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -394.051899633881 IErMin=12 ErrMin= 3.90D-09 ErrMax= 3.90D-09 EMaxC= 1.00D-01 BMatC= 1.33D-15 BMatP= 4.12D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-06-0.214D-05-0.365D-04 0.759D-04 0.467D-03 0.138D-02 Coeff-Com: 0.101D-02-0.181D-01 0.147D-02 0.990D-01 0.188D+00 0.727D+00 Coeff: 0.265D-06-0.214D-05-0.365D-04 0.759D-04 0.467D-03 0.138D-02 Coeff: 0.101D-02-0.181D-01 0.147D-02 0.990D-01 0.188D+00 0.727D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.71D-09 MaxDP=5.01D-08 DE= 2.06D-10 OVMax= 1.72D-07 SCF Done: E(RB+HF-LYP) = -394.051899634 A.U. after 12 cycles Convg = 0.2706D-08 -V/T = 2.3105 S**2 = 0.0000 KE= 3.006801272944D+02 PE=-1.468015331395D+03 EE= 4.884816091195D+02 Leave Link 502 at Wed May 14 14:14:08 2008, MaxMem= 5242880 cpu: 108.3 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 86 NBasis= 86 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 86 NOA= 31 NOB= 31 NVA= 55 NVB= 55 **** Warning!!: The smallest alpha delta epsilon is 0.42426435D-01 Leave Link 801 at Wed May 14 14:14:08 2008, MaxMem= 5242880 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 12. Will process 13 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6108. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed May 14 14:14:10 2008, MaxMem= 5242880 cpu: 1.7 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 12. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed May 14 14:14:11 2008, MaxMem= 5242880 cpu: 0.2 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 12. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 5242806. G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Wed May 14 14:16:08 2008, MaxMem= 5242880 cpu: 116.5 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 5242806 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.192479D+03 2 0.934371D-02 0.153322D+03 3 0.644226D+00 0.720245D+00 0.235642D+03 Isotropic polarizability for W= 0.000000 193.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed May 14 14:17:34 2008, MaxMem= 5242880 cpu: 86.2 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.23979 -10.13632 -10.13619 -10.10778 -10.10741 Alpha occ. eigenvalues -- -10.10344 -3.35235 -1.99089 -1.98985 -1.98975 Alpha occ. eigenvalues -- -0.85056 -0.70270 -0.66817 -0.53326 -0.52752 Alpha occ. eigenvalues -- -0.42637 -0.38108 -0.37537 -0.33827 -0.29902 Alpha occ. eigenvalues -- -0.29362 -0.26766 -0.18571 -0.17129 -0.15569 Alpha occ. eigenvalues -- -0.08065 -0.08021 -0.08006 -0.07899 -0.07895 Alpha occ. eigenvalues -- 0.02627 Alpha virt. eigenvalues -- 0.06870 0.07696 0.12635 0.12935 0.13038 Alpha virt. eigenvalues -- 0.22394 0.23682 0.25163 0.25801 0.26773 Alpha virt. eigenvalues -- 0.27060 0.27685 0.28122 0.28253 0.33038 Alpha virt. eigenvalues -- 0.34903 0.37790 0.39306 0.41343 0.42848 Alpha virt. eigenvalues -- 0.44335 0.46133 0.46547 0.49360 0.51236 Alpha virt. eigenvalues -- 0.51589 0.53906 0.55201 0.55471 0.56574 Alpha virt. eigenvalues -- 0.59239 0.66908 0.68304 0.72569 0.75317 Alpha virt. eigenvalues -- 0.75720 0.77482 0.79691 0.79889 0.80208 Alpha virt. eigenvalues -- 0.80800 0.81316 0.81735 0.86837 0.99179 Alpha virt. eigenvalues -- 1.16442 1.17619 1.19893 1.22893 1.28955 Alpha virt. eigenvalues -- 1.29043 1.45361 1.47723 1.58898 1.77128 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454334 0.392906 -0.095663 -0.042205 -0.231047 0.524919 2 C 0.392906 5.205967 0.509077 -0.049613 -0.041985 -0.048290 3 C -0.095663 0.509077 5.122980 0.508136 -0.095685 -0.037487 4 C -0.042205 -0.049613 0.508136 5.209907 0.393643 -0.048630 5 C -0.231047 -0.041985 -0.095685 0.393643 5.452061 0.525678 6 N 0.524919 -0.048290 -0.037487 -0.048630 0.525678 6.194820 7 H 0.004042 -0.019724 0.286465 -0.020930 0.003967 -0.000329 8 H 0.329178 -0.058276 0.004909 -0.001861 0.008247 -0.034491 9 H -0.020171 0.295516 -0.011337 0.006198 0.001526 0.003603 10 H 0.001535 0.006200 -0.011404 0.295412 -0.019964 0.003613 11 H 0.008298 -0.001873 0.004829 -0.058437 0.329183 -0.034425 12 Ag 0.000206 0.006048 -0.062715 0.005301 0.000129 -0.000344 7 8 9 10 11 12 1 C 0.004042 0.329178 -0.020171 0.001535 0.008298 0.000206 2 C -0.019724 -0.058276 0.295516 0.006200 -0.001873 0.006048 3 C 0.286465 0.004909 -0.011337 -0.011404 0.004829 -0.062715 4 C -0.020930 -0.001861 0.006198 0.295412 -0.058437 0.005301 5 C 0.003967 0.008247 0.001526 -0.019964 0.329183 0.000129 6 N -0.000329 -0.034491 0.003603 0.003613 -0.034425 -0.000344 7 H 0.395996 -0.000054 -0.001343 -0.001322 -0.000053 0.050989 8 H -0.000054 0.534784 0.004189 0.000007 0.000026 0.000052 9 H -0.001343 0.004189 0.488058 -0.000072 0.000006 0.003000 10 H -0.001322 0.000007 -0.000072 0.490354 0.004220 0.002624 11 H -0.000053 0.000026 0.000006 0.004220 0.535163 0.000043 12 Ag 0.050989 0.000052 0.003000 0.002624 0.000043 19.967202 Mulliken atomic charges: 1 1 C -0.326333 2 C -0.195951 3 C -0.122105 4 C -0.196921 5 C -0.325752 6 N -0.048637 7 H 0.302295 8 H 0.213291 9 H 0.230828 10 H 0.228799 11 H 0.213019 12 Ag -0.972534 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.113042 2 C 0.034878 3 C 0.180190 4 C 0.031878 5 C -0.112733 6 N -0.048637 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.972534 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.155424 2 C -0.146417 3 C 0.010689 4 C -0.145139 5 C 0.151607 6 N -0.399512 7 H 0.165630 8 H -0.000212 9 H 0.072667 10 H 0.068930 11 H -0.001125 12 Ag -0.932541 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.155212 2 C -0.073750 3 C 0.176319 4 C -0.076209 5 C 0.150481 6 N -0.399512 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.932541 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3488.4697 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9874 Y= -0.7384 Z= -24.0667 Tot= 24.8113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.6112 YY= -66.6977 ZZ= -227.4856 XY= -0.9309 XZ= -31.1263 YZ= -3.9507 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 54.3203 YY= 53.2338 ZZ= -107.5541 XY= -0.9309 XZ= -31.1263 YZ= -3.9507 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -223.5319 YYY= -4.1732 ZZZ= -1569.2987 XYY= -81.5343 XXY= -2.6958 XXZ= -231.9769 XZZ= -286.2144 YZZ= -25.2165 YYZ= -198.0499 XYZ= -5.0229 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -860.7239 YYYY= -112.3860 ZZZZ=-12663.4852 XXXY= -7.2444 XXXZ= -778.0678 YYYX= -5.2982 YYYZ= -24.5659 ZZZX= -1992.9720 ZZZY= -168.6492 XXYY= -183.1950 XXZZ= -1510.8433 YYZZ= -1134.0575 XXYZ= -14.6673 YYXZ= -249.5725 ZZXY= -32.0763 N-N= 2.848016953477D+02 E-N=-1.468015331380D+03 KE= 3.006801272944D+02 Exact polarizability: 192.479 0.009 153.322 0.644 0.720 235.642 Approx polarizability: 288.651 0.005 202.597 0.116 0.389 297.850 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 14 14:17:35 2008, MaxMem= 5242880 cpu: 0.9 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-2.35563775D+00-2.90490159D-01-9.46858063D+00 Polarizability= 1.92478882D+02 9.34370644D-03 1.53321934D+02 6.44226284D-01 7.20245168D-01 2.35642342D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005251 0.000216318 -0.000035187 2 6 -0.000015235 0.000212309 -0.000002402 3 6 0.000022816 -0.000158809 0.000020485 4 6 -0.000007963 0.000219085 0.000013446 5 6 -0.000002524 0.000219716 -0.000043684 6 7 0.000007787 0.000518786 0.000064551 7 1 0.000003766 -0.000042494 -0.000026669 8 1 -0.000006754 -0.000256357 0.000003618 9 1 -0.000000555 -0.000249066 -0.000007216 10 1 0.000001094 -0.000255509 -0.000001793 11 1 0.000003769 -0.000255710 0.000008938 12 47 -0.000000950 0.001721457 0.000005914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721457 RMS 0.000321280 Leave Link 716 at Wed May 14 14:17:36 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Wed May 14 14:17:36 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 86 basis functions, 220 primitive gaussians, 88 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 284.8016953475 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed May 14 14:17:38 2008, MaxMem= 5242880 cpu: 1.6 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6108. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 86 RedAO= T NBF= 86 NBsUse= 86 1.00D-06 NBFU= 86 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 778 NPtTot= 109114 NUsed= 112640 NTot= 112656 NSgBfM= 88 88 88 88. Leave Link 302 at Wed May 14 14:17:40 2008, MaxMem= 5242880 cpu: 1.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 284.8016953472 hartrees. Leave Link 303 at Wed May 14 14:17:40 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/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 Wed May 14 14:17:41 2008, MaxMem= 5242880 cpu: 0.5 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 112639 words used for storage of precomputed grid. IEnd= 953295 IEndB= 953295 NGot= 5242880 MDV= 5109218 LenX= 5109218 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -394.051624874126 DIIS: error= 1.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -394.051624874126 IErMin= 1 ErrMin= 1.57D-03 ErrMax= 1.57D-03 EMaxC= 1.00D-01 BMatC= 3.83D-05 BMatP= 3.83D-05 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.042 Goal= None Shift= 0.000 GapD= 0.042 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.15D-04 MaxDP=1.66D-02 OVMax= 3.69D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.29D-04 CP: 1.00D+00 E= -394.051704197919 Delta-E= -0.000079323793 Rises=F Damp=T DIIS: error= 9.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -394.051704197919 IErMin= 2 ErrMin= 9.43D-04 ErrMax= 9.43D-04 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 3.83D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.43D-03 Coeff-Com: -0.125D+01 0.225D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.124D+01 0.224D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.41D-04 MaxDP=1.24D-02 DE=-7.93D-05 OVMax= 9.71D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.55D-04 CP: 1.00D+00 3.00D+00 E= -394.051897212168 Delta-E= -0.000193014249 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -394.051897212168 IErMin= 3 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 1.42D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.154D+00-0.210D+00 0.106D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.154D+00-0.210D+00 0.106D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=4.83D-05 MaxDP=1.81D-03 DE=-1.93D-04 OVMax= 2.92D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.24D-05 CP: 1.00D+00 3.00D+00 1.23D+00 E= -394.051899310617 Delta-E= -0.000002098449 Rises=F Damp=F DIIS: error= 6.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -394.051899310617 IErMin= 4 ErrMin= 6.02D-05 ErrMax= 6.02D-05 EMaxC= 1.00D-01 BMatC= 9.15D-08 BMatP= 2.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D+00-0.270D+00 0.361D+00 0.731D+00 Coeff: 0.178D+00-0.270D+00 0.361D+00 0.731D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=3.38D-04 DE=-2.10D-06 OVMax= 6.12D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.41D-06 CP: 1.00D+00 3.00D+00 1.31D+00 1.07D+00 E= -394.051899589756 Delta-E= -0.000000279139 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -394.051899589756 IErMin= 5 ErrMin= 2.22D-05 ErrMax= 2.22D-05 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 9.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.881D-01-0.135D+00 0.634D-01 0.380D+00 0.603D+00 Coeff: 0.881D-01-0.135D+00 0.634D-01 0.380D+00 0.603D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=1.06D-04 DE=-2.79D-07 OVMax= 2.64D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.15D-06 CP: 1.00D+00 3.00D+00 1.33D+00 1.13D+00 1.12D+00 E= -394.051899625624 Delta-E= -0.000000035868 Rises=F Damp=F DIIS: error= 9.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -394.051899625624 IErMin= 6 ErrMin= 9.39D-06 ErrMax= 9.39D-06 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-01-0.435D-01 0.117D-02 0.123D+00 0.318D+00 0.572D+00 Coeff: 0.286D-01-0.435D-01 0.117D-02 0.123D+00 0.318D+00 0.572D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=3.41D-05 DE=-3.59D-08 OVMax= 1.23D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 3.00D+00 1.33D+00 1.16D+00 1.30D+00 CP: 1.14D+00 E= -394.051899630566 Delta-E= -0.000000004942 Rises=F Damp=F DIIS: error= 5.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -394.051899630566 IErMin= 7 ErrMin= 5.19D-06 ErrMax= 5.19D-06 EMaxC= 1.00D-01 BMatC= 9.02D-10 BMatP= 2.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.329D-02-0.134D-01-0.991D-02 0.737D-01 0.408D+00 Coeff-Com: 0.540D+00 Coeff: -0.201D-02 0.329D-02-0.134D-01-0.991D-02 0.737D-01 0.408D+00 Coeff: 0.540D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.63D-05 DE=-4.94D-09 OVMax= 9.16D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.12D-07 CP: 1.00D+00 3.00D+00 1.33D+00 1.18D+00 1.43D+00 CP: 1.40D+00 1.06D+00 E= -394.051899632993 Delta-E= -0.000000002427 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -394.051899632993 IErMin= 8 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 9.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02 0.267D-02 0.158D-02-0.109D-01-0.348D-01-0.839D-01 Coeff-Com: -0.459D-01 0.117D+01 Coeff: -0.173D-02 0.267D-02 0.158D-02-0.109D-01-0.348D-01-0.839D-01 Coeff: -0.459D-01 0.117D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=2.57D-05 DE=-2.43D-09 OVMax= 8.67D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.67D-08 CP: 1.00D+00 3.00D+00 1.33D+00 1.19D+00 1.54D+00 CP: 1.64D+00 1.40D+00 1.60D+00 E= -394.051899633628 Delta-E= -0.000000000635 Rises=F Damp=F DIIS: error= 4.71D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -394.051899633628 IErMin= 9 ErrMin= 4.71D-07 ErrMax= 4.71D-07 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-03 0.114D-02 0.425D-02-0.562D-02-0.416D-01-0.154D+00 Coeff-Com: -0.156D+00 0.787D+00 0.566D+00 Coeff: -0.774D-03 0.114D-02 0.425D-02-0.562D-02-0.416D-01-0.154D+00 Coeff: -0.156D+00 0.787D+00 0.566D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=5.07D-07 MaxDP=1.01D-05 DE=-6.35D-10 OVMax= 3.40D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.39D-08 CP: 1.00D+00 3.00D+00 1.33D+00 1.20D+00 1.59D+00 CP: 1.73D+00 1.54D+00 1.84D+00 8.39D-01 E= -394.051899633651 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -394.051899633651 IErMin=10 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 3.50D-13 BMatP= 1.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-04 0.265D-04 0.183D-03 0.343D-03-0.169D-03-0.382D-02 Coeff-Com: -0.101D-01-0.854D-01 0.919D-01 0.101D+01 Coeff: -0.315D-04 0.265D-04 0.183D-03 0.343D-03-0.169D-03-0.382D-02 Coeff: -0.101D-01-0.854D-01 0.919D-01 0.101D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=3.22D-06 DE=-2.26D-11 OVMax= 1.09D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 3.00D+00 1.33D+00 1.20D+00 1.61D+00 CP: 1.76D+00 1.59D+00 1.93D+00 9.62D-01 1.04D+00 E= -394.051899633867 Delta-E= -0.000000000217 Rises=F Damp=F DIIS: error= 2.54D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -394.051899633867 IErMin=11 ErrMin= 2.54D-08 ErrMax= 2.54D-08 EMaxC= 1.00D-01 BMatC= 4.12D-14 BMatP= 3.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-05-0.754D-05-0.615D-04 0.294D-03 0.128D-02 0.312D-02 Coeff-Com: 0.103D-02-0.651D-01 0.213D-01 0.468D+00 0.570D+00 Coeff: -0.103D-05-0.754D-05-0.615D-04 0.294D-03 0.128D-02 0.312D-02 Coeff: 0.103D-02-0.651D-01 0.213D-01 0.468D+00 0.570D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.84D-07 DE=-2.17D-10 OVMax= 6.85D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 2.76D-09 CP: 1.00D+00 3.00D+00 1.33D+00 1.20D+00 1.61D+00 CP: 1.76D+00 1.59D+00 1.93D+00 9.74D-01 1.10D+00 CP: 7.07D-01 E= -394.051899633661 Delta-E= 0.000000000206 Rises=F Damp=F DIIS: error= 3.89D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -394.051899633867 IErMin=12 ErrMin= 3.89D-09 ErrMax= 3.89D-09 EMaxC= 1.00D-01 BMatC= 1.33D-15 BMatP= 4.12D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-06-0.214D-05-0.365D-04 0.759D-04 0.467D-03 0.138D-02 Coeff-Com: 0.101D-02-0.181D-01 0.147D-02 0.990D-01 0.188D+00 0.727D+00 Coeff: 0.265D-06-0.214D-05-0.365D-04 0.759D-04 0.467D-03 0.138D-02 Coeff: 0.101D-02-0.181D-01 0.147D-02 0.990D-01 0.188D+00 0.727D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.71D-09 MaxDP=5.01D-08 DE= 2.06D-10 OVMax= 1.72D-07 SCF Done: E(RB+HF-LYP) = -394.051899634 A.U. after 12 cycles Convg = 0.2706D-08 -V/T = 2.3105 S**2 = 0.0000 KE= 3.006801272944D+02 PE=-1.468015331395D+03 EE= 4.884816091195D+02 Leave Link 502 at Wed May 14 14:19:30 2008, MaxMem= 5242880 cpu: 108.4 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 86 NBasis= 86 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 86 NOA= 31 NOB= 31 NVA= 55 NVB= 55 **** Warning!!: The smallest alpha delta epsilon is 0.42426435D-01 Leave Link 801 at Wed May 14 14:19:30 2008, MaxMem= 5242880 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 12. Will process 13 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6108. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed May 14 14:19:32 2008, MaxMem= 5242880 cpu: 1.7 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 12. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed May 14 14:19:34 2008, MaxMem= 5242880 cpu: 0.9 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 12. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 5242806. G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Wed May 14 14:21:31 2008, MaxMem= 5242880 cpu: 116.5 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 5242806 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.192479D+03 2 -0.934365D-02 0.153322D+03 3 0.644226D+00 -0.720245D+00 0.235642D+03 Isotropic polarizability for W= 0.000000 193.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed May 14 14:22:57 2008, MaxMem= 5242880 cpu: 86.0 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.23979 -10.13632 -10.13619 -10.10778 -10.10741 Alpha occ. eigenvalues -- -10.10344 -3.35235 -1.99089 -1.98985 -1.98975 Alpha occ. eigenvalues -- -0.85056 -0.70270 -0.66817 -0.53326 -0.52752 Alpha occ. eigenvalues -- -0.42637 -0.38108 -0.37537 -0.33827 -0.29902 Alpha occ. eigenvalues -- -0.29362 -0.26766 -0.18571 -0.17129 -0.15569 Alpha occ. eigenvalues -- -0.08065 -0.08021 -0.08006 -0.07899 -0.07895 Alpha occ. eigenvalues -- 0.02627 Alpha virt. eigenvalues -- 0.06870 0.07696 0.12635 0.12935 0.13038 Alpha virt. eigenvalues -- 0.22394 0.23682 0.25163 0.25801 0.26773 Alpha virt. eigenvalues -- 0.27060 0.27685 0.28122 0.28253 0.33038 Alpha virt. eigenvalues -- 0.34903 0.37790 0.39306 0.41343 0.42848 Alpha virt. eigenvalues -- 0.44335 0.46133 0.46547 0.49360 0.51236 Alpha virt. eigenvalues -- 0.51589 0.53906 0.55201 0.55471 0.56574 Alpha virt. eigenvalues -- 0.59239 0.66908 0.68304 0.72569 0.75317 Alpha virt. eigenvalues -- 0.75720 0.77482 0.79691 0.79889 0.80208 Alpha virt. eigenvalues -- 0.80800 0.81316 0.81735 0.86837 0.99179 Alpha virt. eigenvalues -- 1.16442 1.17619 1.19893 1.22893 1.28955 Alpha virt. eigenvalues -- 1.29043 1.45361 1.47723 1.58898 1.77128 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454334 0.392906 -0.095663 -0.042205 -0.231047 0.524919 2 C 0.392906 5.205967 0.509077 -0.049613 -0.041985 -0.048290 3 C -0.095663 0.509077 5.122980 0.508136 -0.095685 -0.037487 4 C -0.042205 -0.049613 0.508136 5.209907 0.393643 -0.048630 5 C -0.231047 -0.041985 -0.095685 0.393643 5.452061 0.525678 6 N 0.524919 -0.048290 -0.037487 -0.048630 0.525678 6.194820 7 H 0.004042 -0.019724 0.286465 -0.020930 0.003967 -0.000329 8 H 0.329178 -0.058276 0.004909 -0.001861 0.008247 -0.034491 9 H -0.020171 0.295516 -0.011337 0.006198 0.001526 0.003603 10 H 0.001535 0.006200 -0.011404 0.295412 -0.019964 0.003613 11 H 0.008298 -0.001873 0.004829 -0.058437 0.329183 -0.034425 12 Ag 0.000206 0.006048 -0.062715 0.005301 0.000129 -0.000344 7 8 9 10 11 12 1 C 0.004042 0.329178 -0.020171 0.001535 0.008298 0.000206 2 C -0.019724 -0.058276 0.295516 0.006200 -0.001873 0.006048 3 C 0.286465 0.004909 -0.011337 -0.011404 0.004829 -0.062715 4 C -0.020930 -0.001861 0.006198 0.295412 -0.058437 0.005301 5 C 0.003967 0.008247 0.001526 -0.019964 0.329183 0.000129 6 N -0.000329 -0.034491 0.003603 0.003613 -0.034425 -0.000344 7 H 0.395996 -0.000054 -0.001343 -0.001322 -0.000053 0.050989 8 H -0.000054 0.534784 0.004189 0.000007 0.000026 0.000052 9 H -0.001343 0.004189 0.488058 -0.000072 0.000006 0.003000 10 H -0.001322 0.000007 -0.000072 0.490354 0.004220 0.002624 11 H -0.000053 0.000026 0.000006 0.004220 0.535163 0.000043 12 Ag 0.050989 0.000052 0.003000 0.002624 0.000043 19.967202 Mulliken atomic charges: 1 1 C -0.326333 2 C -0.195951 3 C -0.122105 4 C -0.196921 5 C -0.325752 6 N -0.048637 7 H 0.302295 8 H 0.213291 9 H 0.230828 10 H 0.228799 11 H 0.213019 12 Ag -0.972534 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.113042 2 C 0.034878 3 C 0.180190 4 C 0.031878 5 C -0.112733 6 N -0.048637 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.972534 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.155424 2 C -0.146417 3 C 0.010689 4 C -0.145139 5 C 0.151607 6 N -0.399512 7 H 0.165630 8 H -0.000212 9 H 0.072667 10 H 0.068930 11 H -0.001125 12 Ag -0.932541 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.155212 2 C -0.073750 3 C 0.176319 4 C -0.076209 5 C 0.150481 6 N -0.399512 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.932541 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3488.4697 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9874 Y= 0.7384 Z= -24.0667 Tot= 24.8113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.6112 YY= -66.6977 ZZ= -227.4856 XY= 0.9309 XZ= -31.1263 YZ= 3.9507 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 54.3203 YY= 53.2338 ZZ= -107.5541 XY= 0.9309 XZ= -31.1263 YZ= 3.9507 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -223.5319 YYY= 4.1732 ZZZ= -1569.2987 XYY= -81.5343 XXY= 2.6958 XXZ= -231.9769 XZZ= -286.2144 YZZ= 25.2165 YYZ= -198.0499 XYZ= 5.0229 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -860.7239 YYYY= -112.3860 ZZZZ=-12663.4852 XXXY= 7.2444 XXXZ= -778.0678 YYYX= 5.2982 YYYZ= 24.5659 ZZZX= -1992.9720 ZZZY= 168.6492 XXYY= -183.1950 XXZZ= -1510.8433 YYZZ= -1134.0575 XXYZ= 14.6673 YYXZ= -249.5725 ZZXY= 32.0763 N-N= 2.848016953472D+02 E-N=-1.468015331380D+03 KE= 3.006801272944D+02 Exact polarizability: 192.479 -0.009 153.322 0.644 -0.720 235.642 Approx polarizability: 288.651 -0.005 202.597 0.116 -0.389 297.850 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 14 14:22:58 2008, MaxMem= 5242880 cpu: 1.0 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-2.35563775D+00 2.90490152D-01-9.46858063D+00 Polarizability= 1.92478882D+02-9.34364888D-03 1.53321934D+02 6.44226282D-01-7.20245235D-01 2.35642342D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005251 -0.000216318 -0.000035187 2 6 -0.000015235 -0.000212309 -0.000002402 3 6 0.000022816 0.000158809 0.000020485 4 6 -0.000007963 -0.000219085 0.000013446 5 6 -0.000002524 -0.000219716 -0.000043684 6 7 0.000007787 -0.000518786 0.000064551 7 1 0.000003766 0.000042494 -0.000026669 8 1 -0.000006754 0.000256357 0.000003618 9 1 -0.000000555 0.000249066 -0.000007216 10 1 0.000001094 0.000255509 -0.000001793 11 1 0.000003769 0.000255710 0.000008938 12 47 -0.000000950 -0.001721457 0.000005914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721457 RMS 0.000321280 Leave Link 716 at Wed May 14 14:22:58 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Wed May 14 14:22:58 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 86 basis functions, 220 primitive gaussians, 88 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 284.8016953475 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed May 14 14:23:01 2008, MaxMem= 5242880 cpu: 1.6 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6108. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 86 RedAO= T NBF= 86 NBsUse= 86 1.00D-06 NBFU= 86 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 778 NPtTot= 109114 NUsed= 112640 NTot= 112656 NSgBfM= 88 88 88 88. Leave Link 302 at Wed May 14 14:23:03 2008, MaxMem= 5242880 cpu: 1.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 285.3140501732 hartrees. Leave Link 303 at Wed May 14 14:23:03 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/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 Wed May 14 14:23:03 2008, MaxMem= 5242880 cpu: 0.4 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 112639 words used for storage of precomputed grid. IEnd= 953295 IEndB= 953295 NGot= 5242880 MDV= 5109218 LenX= 5109218 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -394.069516595166 DIIS: error= 1.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -394.069516595166 IErMin= 1 ErrMin= 1.30D-03 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 6.26D-05 BMatP= 6.26D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 GapD= 0.061 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.22D-04 MaxDP=1.79D-02 OVMax= 3.81D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.61D-04 CP: 1.00D+00 E= -394.069716795477 Delta-E= -0.000200200312 Rises=F Damp=T DIIS: error= 3.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -394.069716795477 IErMin= 2 ErrMin= 3.75D-04 ErrMax= 3.75D-04 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 6.26D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03 Coeff-Com: 0.113D+00 0.887D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.113D+00 0.887D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.30D-04 MaxDP=9.89D-03 DE=-2.00D-04 OVMax= 5.84D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.88D-04 CP: 1.00D+00 1.75D+00 E= -394.069921898380 Delta-E= -0.000205102903 Rises=F Damp=F DIIS: error= 5.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -394.069921898380 IErMin= 2 ErrMin= 3.75D-04 ErrMax= 5.89D-04 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 1.92D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.89D-03 Coeff-Com: -0.917D-01 0.486D+00 0.606D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.912D-01 0.483D+00 0.608D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.36D-05 MaxDP=2.45D-03 DE=-2.05D-04 OVMax= 3.39D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.07D-05 CP: 1.00D+00 1.78D+00 1.11D+00 E= -394.069936205422 Delta-E= -0.000014307042 Rises=F Damp=F DIIS: error= 2.65D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -394.069936205422 IErMin= 4 ErrMin= 2.65D-04 ErrMax= 2.65D-04 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 1.24D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 Coeff-Com: -0.939D-02 0.608D-01 0.288D+00 0.661D+00 Coeff-En: 0.000D+00 0.000D+00 0.120D+00 0.880D+00 Coeff: -0.936D-02 0.606D-01 0.287D+00 0.662D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.49D-05 MaxDP=1.21D-03 DE=-1.43D-05 OVMax= 2.63D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.07D-05 CP: 1.00D+00 1.83D+00 1.20D+00 7.67D-01 E= -394.069940038322 Delta-E= -0.000003832900 Rises=F Damp=F DIIS: error= 7.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -394.069940038322 IErMin= 5 ErrMin= 7.53D-05 ErrMax= 7.53D-05 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 1.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.546D-02-0.234D-01 0.427D-01 0.307D+00 0.669D+00 Coeff: 0.546D-02-0.234D-01 0.427D-01 0.307D+00 0.669D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=3.45D-04 DE=-3.83D-06 OVMax= 4.18D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.66D-06 CP: 1.00D+00 1.85D+00 1.23D+00 8.46D-01 1.00D+00 E= -394.069940358034 Delta-E= -0.000000319712 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -394.069940358034 IErMin= 6 ErrMin= 3.33D-05 ErrMax= 3.33D-05 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 2.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-02-0.245D-01-0.184D-01 0.103D+00 0.381D+00 0.555D+00 Coeff: 0.438D-02-0.245D-01-0.184D-01 0.103D+00 0.381D+00 0.555D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=1.13D-04 DE=-3.20D-07 OVMax= 1.56D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.82D-06 CP: 1.00D+00 1.85D+00 1.24D+00 8.83D-01 9.99D-01 CP: 9.67D-01 E= -394.069940415706 Delta-E= -0.000000057672 Rises=F Damp=F DIIS: error= 3.11D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -394.069940415706 IErMin= 7 ErrMin= 3.11D-06 ErrMax= 3.11D-06 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 3.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.385D-02-0.401D-02 0.378D-02 0.251D-01 0.948D-01 Coeff-Com: 0.883D+00 Coeff: 0.103D-02-0.385D-02-0.401D-02 0.378D-02 0.251D-01 0.948D-01 Coeff: 0.883D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=3.71D-05 DE=-5.77D-08 OVMax= 5.38D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.12D-07 CP: 1.00D+00 1.85D+00 1.24D+00 8.85D-01 1.02D+00 CP: 1.04D+00 1.04D+00 E= -394.069940416419 Delta-E= -0.000000000713 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -394.069940416419 IErMin= 8 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 3.79D-10 BMatP= 4.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-03-0.373D-03-0.117D-02-0.768D-02-0.184D-01 0.101D-01 Coeff-Com: 0.551D+00 0.466D+00 Coeff: 0.235D-03-0.373D-03-0.117D-02-0.768D-02-0.184D-01 0.101D-01 Coeff: 0.551D+00 0.466D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=6.18D-06 DE=-7.13D-10 OVMax= 8.56D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 1.85D+00 1.24D+00 8.87D-01 1.02D+00 CP: 1.05D+00 1.09D+00 5.87D-01 E= -394.069940416980 Delta-E= -0.000000000561 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -394.069940416980 IErMin= 9 ErrMin= 3.07D-07 ErrMax= 3.07D-07 EMaxC= 1.00D-01 BMatC= 6.49D-12 BMatP= 3.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.750D-04-0.252D-04-0.126D-03-0.278D-02-0.754D-02-0.192D-02 Coeff-Com: 0.157D+00 0.175D+00 0.681D+00 Coeff: 0.750D-04-0.252D-04-0.126D-03-0.278D-02-0.754D-02-0.192D-02 Coeff: 0.157D+00 0.175D+00 0.681D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.00D-08 MaxDP=1.10D-06 DE=-5.61D-10 OVMax= 1.63D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.48D-08 CP: 1.00D+00 1.85D+00 1.24D+00 8.87D-01 1.02D+00 CP: 1.05D+00 1.09D+00 6.10D-01 8.15D-01 E= -394.069940416877 Delta-E= 0.000000000103 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -394.069940416980 IErMin=10 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 6.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-04 0.228D-04 0.943D-04-0.626D-03-0.211D-02-0.281D-02 Coeff-Com: 0.206D-01 0.407D-01 0.397D+00 0.547D+00 Coeff: 0.221D-04 0.228D-04 0.943D-04-0.626D-03-0.211D-02-0.281D-02 Coeff: 0.206D-01 0.407D-01 0.397D+00 0.547D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=4.33D-07 DE= 1.03D-10 OVMax= 7.85D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.85D+00 1.24D+00 8.87D-01 1.02D+00 CP: 1.05D+00 1.10D+00 6.08D-01 8.75D-01 6.13D-01 E= -394.069940416843 Delta-E= 0.000000000033 Rises=F Damp=F DIIS: error= 4.29D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -394.069940416980 IErMin=11 ErrMin= 4.29D-08 ErrMax= 4.29D-08 EMaxC= 1.00D-01 BMatC= 1.66D-13 BMatP= 2.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-05 0.136D-04 0.443D-04-0.213D-03-0.760D-03-0.143D-02 Coeff-Com: 0.186D-02 0.115D-01 0.179D+00 0.314D+00 0.495D+00 Coeff: 0.657D-05 0.136D-04 0.443D-04-0.213D-03-0.760D-03-0.143D-02 Coeff: 0.186D-02 0.115D-01 0.179D+00 0.314D+00 0.495D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.39D-09 MaxDP=1.33D-07 DE= 3.34D-11 OVMax= 1.75D-07 SCF Done: E(RB+HF-LYP) = -394.069940417 A.U. after 11 cycles Convg = 0.7395D-08 -V/T = 2.3106 S**2 = 0.0000 KE= 3.006793547191D+02 PE=-1.468435996713D+03 EE= 4.883726514038D+02 Leave Link 502 at Wed May 14 14:24:44 2008, MaxMem= 5242880 cpu: 100.0 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 86 NBasis= 86 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 86 NOA= 31 NOB= 31 NVA= 55 NVB= 55 **** Warning!!: The smallest alpha delta epsilon is 0.56716962D-01 Leave Link 801 at Wed May 14 14:24:44 2008, MaxMem= 5242880 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 12. Will process 13 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6108. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed May 14 14:24:46 2008, MaxMem= 5242880 cpu: 1.7 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 12. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed May 14 14:24:53 2008, MaxMem= 5242880 cpu: 0.8 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 12. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 5242806. G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Wed May 14 14:26:50 2008, MaxMem= 5242880 cpu: 116.4 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 5242806 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.193960D+03 2 0.000000D+00 0.154841D+03 3 0.683503D+00 0.000000D+00 0.240461D+03 Isotropic polarizability for W= 0.000000 196.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed May 14 14:28:20 2008, MaxMem= 5242880 cpu: 89.3 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.24383 -10.14083 -10.14079 -10.11418 -10.11391 Alpha occ. eigenvalues -- -10.11157 -3.37250 -2.01101 -2.01002 -2.00994 Alpha occ. eigenvalues -- -0.85520 -0.70931 -0.67343 -0.53868 -0.53361 Alpha occ. eigenvalues -- -0.43242 -0.38677 -0.38138 -0.34352 -0.30387 Alpha occ. eigenvalues -- -0.30173 -0.27349 -0.19191 -0.17660 -0.15880 Alpha occ. eigenvalues -- -0.10074 -0.10036 -0.10022 -0.09921 -0.09917 Alpha occ. eigenvalues -- 0.00616 Alpha virt. eigenvalues -- 0.06287 0.07153 0.10585 0.10838 0.10872 Alpha virt. eigenvalues -- 0.21792 0.22224 0.24406 0.24487 0.25049 Alpha virt. eigenvalues -- 0.25861 0.27053 0.27335 0.27537 0.32554 Alpha virt. eigenvalues -- 0.34168 0.37368 0.38811 0.40731 0.41508 Alpha virt. eigenvalues -- 0.43859 0.45623 0.45860 0.48672 0.50571 Alpha virt. eigenvalues -- 0.51046 0.53366 0.54338 0.54376 0.55894 Alpha virt. eigenvalues -- 0.58611 0.66280 0.67286 0.71716 0.74998 Alpha virt. eigenvalues -- 0.75011 0.76786 0.77862 0.78320 0.78392 Alpha virt. eigenvalues -- 0.78914 0.80714 0.81001 0.85014 0.98984 Alpha virt. eigenvalues -- 1.16053 1.17214 1.19110 1.22124 1.28449 Alpha virt. eigenvalues -- 1.28568 1.44465 1.47204 1.57862 1.76739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.450686 0.391190 -0.095633 -0.042396 -0.230080 0.523663 2 C 0.391190 5.208112 0.511077 -0.050349 -0.042151 -0.046558 3 C -0.095633 0.511077 5.105675 0.510256 -0.095560 -0.037417 4 C -0.042396 -0.050349 0.510256 5.211438 0.391929 -0.046836 5 C -0.230080 -0.042151 -0.095560 0.391929 5.447980 0.524327 6 N 0.523663 -0.046558 -0.037417 -0.046836 0.524327 6.184242 7 H 0.003986 -0.020515 0.294433 -0.021660 0.003922 -0.000324 8 H 0.330638 -0.059619 0.004711 -0.001891 0.008549 -0.034016 9 H -0.019258 0.295265 -0.011697 0.006130 0.001570 0.003572 10 H 0.001581 0.006130 -0.011831 0.295294 -0.019009 0.003577 11 H 0.008583 -0.001898 0.004632 -0.059706 0.330794 -0.033943 12 Ag -0.000103 0.006220 -0.050108 0.005447 -0.000132 -0.000180 7 8 9 10 11 12 1 C 0.003986 0.330638 -0.019258 0.001581 0.008583 -0.000103 2 C -0.020515 -0.059619 0.295265 0.006130 -0.001898 0.006220 3 C 0.294433 0.004711 -0.011697 -0.011831 0.004632 -0.050108 4 C -0.021660 -0.001891 0.006130 0.295294 -0.059706 0.005447 5 C 0.003922 0.008549 0.001570 -0.019009 0.330794 -0.000132 6 N -0.000324 -0.034016 0.003572 0.003577 -0.033943 -0.000180 7 H 0.405144 -0.000058 -0.001519 -0.001493 -0.000057 0.043836 8 H -0.000058 0.528596 0.004166 0.000007 0.000033 -0.000034 9 H -0.001519 0.004166 0.492250 -0.000075 0.000007 0.002385 10 H -0.001493 0.000007 -0.000075 0.493904 0.004180 0.002053 11 H -0.000057 0.000033 0.000007 0.004180 0.528280 -0.000041 12 Ag 0.043836 -0.000034 0.002385 0.002053 -0.000041 19.967701 Mulliken atomic charges: 1 1 C -0.322857 2 C -0.196903 3 C -0.128539 4 C -0.197655 5 C -0.322139 6 N -0.040108 7 H 0.294304 8 H 0.218918 9 H 0.227203 10 H 0.225683 11 H 0.219136 12 Ag -0.977042 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.103939 2 C 0.030300 3 C 0.165765 4 C 0.028027 5 C -0.103004 6 N -0.040108 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.977042 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.154916 2 C -0.146273 3 C 0.024956 4 C -0.145311 5 C 0.151693 6 N -0.384456 7 H 0.142832 8 H 0.005690 9 H 0.067264 10 H 0.064097 11 H 0.005370 12 Ag -0.940776 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.160605 2 C -0.079009 3 C 0.167788 4 C -0.081215 5 C 0.157063 6 N -0.384456 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.940776 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3495.8328 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9904 Y= 0.0000 Z= -25.2090 Tot= 25.9109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.5512 YY= -66.6885 ZZ= -237.4583 XY= 0.0000 XZ= -32.5647 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 57.6814 YY= 56.5442 ZZ= -114.2256 XY= 0.0000 XZ= -32.5647 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -223.3335 YYY= 0.0000 ZZZ= -1662.0745 XYY= -81.5266 XXY= 0.0000 XXZ= -236.1563 XZZ= -298.9165 YZZ= 0.0000 YYZ= -199.7919 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -860.0187 YYYY= -111.9206 ZZZZ=-13485.4067 XXXY= 0.0000 XXXZ= -789.3108 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2111.3050 ZZZY= 0.0000 XXYY= -183.1181 XXZZ= -1548.4529 YYZZ= -1153.1181 XXYZ= 0.0000 YYXZ= -251.7915 ZZXY= 0.0000 N-N= 2.853140501732D+02 E-N=-1.468435994533D+03 KE= 3.006793547191D+02 Exact polarizability: 193.960 0.000 154.841 0.684 0.000 240.461 Approx polarizability: 289.423 0.000 203.853 0.148 0.000 301.431 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 14 14:28:21 2008, MaxMem= 5242880 cpu: 0.9 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-2.35680855D+00-3.34636363D-09-9.91797315D+00 Polarizability= 1.93960290D+02 3.24035026D-08 1.54841014D+02 6.83502914D-01-1.29529953D-08 2.40460708D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068542 0.000000000 -0.000568734 2 6 0.000065186 0.000000000 0.000575397 3 6 0.000020636 0.000000000 0.000257694 4 6 -0.000046086 0.000000000 0.000617050 5 6 0.000057433 0.000000000 -0.000597580 6 7 0.000011370 0.000000000 0.001094461 7 1 0.000002831 0.000000000 -0.000901059 8 1 0.000208325 0.000000000 0.000010270 9 1 -0.000125273 0.000000000 -0.000252617 10 1 0.000100444 0.000000000 -0.000251108 11 1 -0.000224808 0.000000000 0.000045161 12 47 -0.000001517 0.000000000 0.001860791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860791 RMS 0.000447051 Leave Link 716 at Wed May 14 14:28:25 2008, MaxMem= 5242880 cpu: 0.8 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Leave Link 106 at Wed May 14 14:28:26 2008, MaxMem= 5242880 cpu: 0.8 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 86 basis functions, 220 primitive gaussians, 88 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 284.8016953475 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed May 14 14:28:29 2008, MaxMem= 5242880 cpu: 1.6 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6108. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 86 RedAO= T NBF= 86 NBsUse= 86 1.00D-06 NBFU= 86 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 778 NPtTot= 109114 NUsed= 112640 NTot= 112656 NSgBfM= 88 88 88 88. Leave Link 302 at Wed May 14 14:28:31 2008, MaxMem= 5242880 cpu: 1.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 284.2893405217 hartrees. Leave Link 303 at Wed May 14 14:28:38 2008, MaxMem= 5242880 cpu: 0.8 (Enter /usr/local/gaussian/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 Wed May 14 14:28:39 2008, MaxMem= 5242880 cpu: 1.0 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 112639 words used for storage of precomputed grid. IEnd= 953295 IEndB= 953295 NGot= 5242880 MDV= 5109218 LenX= 5109218 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -394.033733153099 DIIS: error= 1.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -394.033733153099 IErMin= 1 ErrMin= 1.30D-03 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 6.26D-05 BMatP= 6.26D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.023 Goal= None Shift= 0.000 GapD= 0.023 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=7.29D-04 MaxDP=1.70D-02 OVMax= 3.75D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.82D-04 CP: 1.00D+00 E= -394.033848983978 Delta-E= -0.000115830880 Rises=F Damp=T DIIS: error= 8.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -394.033848983978 IErMin= 2 ErrMin= 8.35D-04 ErrMax= 8.35D-04 EMaxC= 1.00D-01 BMatC= 2.68D-05 BMatP= 6.26D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.35D-03 Coeff-Com: -0.777D+00 0.178D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.771D+00 0.177D+01 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=4.85D-04 MaxDP=1.35D-02 DE=-1.16D-04 OVMax= 5.83D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.01D-04 CP: 1.00D+00 3.00D+00 E= -394.034132699118 Delta-E= -0.000283715139 Rises=F Damp=F DIIS: error= 5.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -394.034132699118 IErMin= 3 ErrMin= 5.77D-04 ErrMax= 5.77D-04 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 2.68D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.77D-03 Coeff-Com: -0.575D+00 0.968D+00 0.607D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.571D+00 0.962D+00 0.609D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=9.33D-05 MaxDP=2.37D-03 DE=-2.84D-04 OVMax= 3.39D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.15D-05 CP: 1.00D+00 3.00D+00 1.09D+00 E= -394.034146439685 Delta-E= -0.000013740567 Rises=F Damp=F DIIS: error= 2.63D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -394.034146439685 IErMin= 4 ErrMin= 2.63D-04 ErrMax= 2.63D-04 EMaxC= 1.00D-01 BMatC= 1.94D-06 BMatP= 1.22D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: -0.799D-01 0.139D+00 0.291D+00 0.650D+00 Coeff-En: 0.000D+00 0.000D+00 0.129D+00 0.871D+00 Coeff: -0.797D-01 0.139D+00 0.290D+00 0.650D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=4.40D-05 MaxDP=1.06D-03 DE=-1.37D-05 OVMax= 2.51D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.11D-05 CP: 1.00D+00 3.00D+00 1.19D+00 7.50D-01 E= -394.034150183927 Delta-E= -0.000003744242 Rises=F Damp=F DIIS: error= 7.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -394.034150183927 IErMin= 5 ErrMin= 7.42D-05 ErrMax= 7.42D-05 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-01-0.367D-01 0.479D-01 0.309D+00 0.657D+00 Coeff: 0.230D-01-0.367D-01 0.479D-01 0.309D+00 0.657D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=3.29D-04 DE=-3.74D-06 OVMax= 4.01D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.49D-06 CP: 1.00D+00 3.00D+00 1.23D+00 8.33D-01 1.02D+00 E= -394.034150507028 Delta-E= -0.000000323101 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -394.034150507028 IErMin= 6 ErrMin= 2.97D-05 ErrMax= 2.97D-05 EMaxC= 1.00D-01 BMatC= 3.05D-08 BMatP= 2.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-01-0.456D-01-0.188D-01 0.974D-01 0.359D+00 0.581D+00 Coeff: 0.269D-01-0.456D-01-0.188D-01 0.974D-01 0.359D+00 0.581D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=5.34D-06 MaxDP=1.14D-04 DE=-3.23D-07 OVMax= 1.60D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.97D-06 CP: 1.00D+00 3.00D+00 1.24D+00 8.73D-01 1.03D+00 CP: 1.04D+00 E= -394.034150561970 Delta-E= -0.000000054942 Rises=F Damp=F DIIS: error= 3.57D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -394.034150561970 IErMin= 7 ErrMin= 3.57D-06 ErrMax= 3.57D-06 EMaxC= 1.00D-01 BMatC= 5.54D-10 BMatP= 3.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.667D-02-0.107D-01-0.598D-02 0.903D-02 0.488D-01 0.134D+00 Coeff-Com: 0.818D+00 Coeff: 0.667D-02-0.107D-01-0.598D-02 0.903D-02 0.488D-01 0.134D+00 Coeff: 0.818D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=3.60D-05 DE=-5.49D-08 OVMax= 5.07D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.08D-07 CP: 1.00D+00 3.00D+00 1.24D+00 8.75D-01 1.04D+00 CP: 1.10D+00 1.04D+00 E= -394.034150562790 Delta-E= -0.000000000820 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -394.034150562790 IErMin= 8 ErrMin= 2.19D-06 ErrMax= 2.19D-06 EMaxC= 1.00D-01 BMatC= 4.20D-10 BMatP= 5.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.732D-03-0.932D-03-0.133D-02-0.783D-02-0.170D-01 0.660D-02 Coeff-Com: 0.506D+00 0.514D+00 Coeff: 0.732D-03-0.932D-03-0.133D-02-0.783D-02-0.170D-01 0.660D-02 Coeff: 0.506D+00 0.514D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=4.26D-07 MaxDP=8.34D-06 DE=-8.20D-10 OVMax= 1.06D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 3.00D+00 1.24D+00 8.77D-01 1.04D+00 CP: 1.12D+00 1.10D+00 6.72D-01 E= -394.034150563113 Delta-E= -0.000000000324 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -394.034150563113 IErMin= 9 ErrMin= 3.97D-07 ErrMax= 3.97D-07 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 4.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-03-0.107D-03-0.225D-03-0.364D-02-0.932D-02-0.339D-02 Coeff-Com: 0.193D+00 0.234D+00 0.590D+00 Coeff: 0.160D-03-0.107D-03-0.225D-03-0.364D-02-0.932D-02-0.339D-02 Coeff: 0.193D+00 0.234D+00 0.590D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=7.04D-08 MaxDP=1.42D-06 DE=-3.24D-10 OVMax= 1.97D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.97D-08 CP: 1.00D+00 3.00D+00 1.24D+00 8.77D-01 1.05D+00 CP: 1.13D+00 1.10D+00 6.94D-01 8.89D-01 E= -394.034150563216 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -394.034150563216 IErMin=10 ErrMin= 1.90D-07 ErrMax= 1.90D-07 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 1.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-06 0.493D-04 0.946D-04-0.716D-03-0.234D-02-0.328D-02 Coeff-Com: 0.207D-01 0.399D-01 0.323D+00 0.623D+00 Coeff: -0.126D-06 0.493D-04 0.946D-04-0.716D-03-0.234D-02-0.328D-02 Coeff: 0.207D-01 0.399D-01 0.323D+00 0.623D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=4.76D-07 DE=-1.03D-10 OVMax= 8.02D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 3.00D+00 1.24D+00 8.77D-01 1.05D+00 CP: 1.13D+00 1.10D+00 6.95D-01 9.55D-01 7.66D-01 E= -394.034150563238 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 4.83D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -394.034150563238 IErMin=11 ErrMin= 4.83D-08 ErrMax= 4.83D-08 EMaxC= 1.00D-01 BMatC= 2.16D-13 BMatP= 2.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.898D-05 0.302D-04 0.486D-04-0.214D-03-0.792D-03-0.155D-02 Coeff-Com: 0.479D-04 0.814D-02 0.145D+00 0.353D+00 0.496D+00 Coeff: -0.898D-05 0.302D-04 0.486D-04-0.214D-03-0.792D-03-0.155D-02 Coeff: 0.479D-04 0.814D-02 0.145D+00 0.353D+00 0.496D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=9.01D-09 MaxDP=1.69D-07 DE=-2.19D-11 OVMax= 2.12D-07 SCF Done: E(RB+HF-LYP) = -394.034150563 A.U. after 11 cycles Convg = 0.9006D-08 -V/T = 2.3105 S**2 = 0.0000 KE= 3.006814683095D+02 PE=-1.467593122348D+03 EE= 4.885881629530D+02 Leave Link 502 at Wed May 14 14:30:28 2008, MaxMem= 5242880 cpu: 100.0 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 86 NBasis= 86 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 86 NOA= 31 NOB= 31 NVA= 55 NVB= 55 **** Warning!!: The smallest alpha delta epsilon is 0.28210477D-01 Leave Link 801 at Wed May 14 14:30:28 2008, MaxMem= 5242880 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 12. Will process 13 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8455 LenC2= 1159 LenP2D= 6108. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed May 14 14:30:30 2008, MaxMem= 5242880 cpu: 1.7 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 12. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed May 14 14:30:31 2008, MaxMem= 5242880 cpu: 0.3 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 12. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 5242806. G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Wed May 14 14:32:27 2008, MaxMem= 5242880 cpu: 116.4 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 5242806 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.191088D+03 2 0.000000D+00 0.154369D+03 3 0.605644D+00 0.000000D+00 0.229881D+03 Isotropic polarizability for W= 0.000000 191.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed May 14 14:33:58 2008, MaxMem= 5242880 cpu: 89.8 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.23575 -10.13180 -10.13158 -10.10137 -10.10090 Alpha occ. eigenvalues -- -10.09526 -3.33237 -1.97093 -1.96984 -1.96975 Alpha occ. eigenvalues -- -0.84593 -0.69608 -0.66292 -0.52783 -0.52147 Alpha occ. eigenvalues -- -0.42038 -0.37537 -0.36931 -0.33305 -0.29422 Alpha occ. eigenvalues -- -0.28542 -0.26175 -0.17945 -0.16600 -0.15255 Alpha occ. eigenvalues -- -0.06071 -0.06022 -0.06007 -0.05896 -0.05891 Alpha occ. eigenvalues -- 0.04626 Alpha virt. eigenvalues -- 0.07448 0.08243 0.14672 0.14987 0.15216 Alpha virt. eigenvalues -- 0.22994 0.24653 0.26063 0.26256 0.28167 Alpha virt. eigenvalues -- 0.28403 0.28969 0.29068 0.29465 0.33531 Alpha virt. eigenvalues -- 0.35659 0.38165 0.39790 0.42041 0.44197 Alpha virt. eigenvalues -- 0.44790 0.46655 0.47240 0.50028 0.51924 Alpha virt. eigenvalues -- 0.52138 0.54441 0.56030 0.56311 0.57463 Alpha virt. eigenvalues -- 0.59926 0.67540 0.69333 0.73392 0.75611 Alpha virt. eigenvalues -- 0.76353 0.78170 0.80603 0.81626 0.81900 Alpha virt. eigenvalues -- 0.82195 0.82719 0.83160 0.88662 0.99373 Alpha virt. eigenvalues -- 1.16830 1.18017 1.20678 1.23667 1.29454 Alpha virt. eigenvalues -- 1.29528 1.46241 1.48252 1.59955 1.77521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458542 0.394280 -0.095724 -0.042110 -0.231828 0.525959 2 C 0.394280 5.204412 0.507011 -0.048777 -0.041918 -0.049883 3 C -0.095724 0.507011 5.142871 0.505979 -0.095838 -0.037611 4 C -0.042110 -0.048777 0.505979 5.208888 0.395036 -0.050288 5 C -0.231828 -0.041918 -0.095838 0.395036 5.456717 0.526818 6 N 0.525959 -0.049883 -0.037611 -0.050288 0.526818 6.205780 7 H 0.004116 -0.018907 0.276768 -0.020179 0.004029 -0.000339 8 H 0.327614 -0.056991 0.005127 -0.001837 0.007951 -0.035038 9 H -0.021047 0.295537 -0.011105 0.006268 0.001491 0.003625 10 H 0.001498 0.006274 -0.011096 0.295325 -0.020893 0.003641 11 H 0.008018 -0.001854 0.005048 -0.057215 0.327440 -0.034980 12 Ag 0.000494 0.005797 -0.076221 0.005065 0.000369 -0.000536 7 8 9 10 11 12 1 C 0.004116 0.327614 -0.021047 0.001498 0.008018 0.000494 2 C -0.018907 -0.056991 0.295537 0.006274 -0.001854 0.005797 3 C 0.276768 0.005127 -0.011105 -0.011096 0.005048 -0.076221 4 C -0.020179 -0.001837 0.006268 0.295325 -0.057215 0.005065 5 C 0.004029 0.007951 0.001491 -0.020893 0.327440 0.000369 6 N -0.000339 -0.035038 0.003625 0.003641 -0.034980 -0.000536 7 H 0.388080 -0.000049 -0.001117 -0.001102 -0.000048 0.059190 8 H -0.000049 0.541235 0.004228 0.000007 0.000020 0.000145 9 H -0.001117 0.004228 0.484074 -0.000070 0.000006 0.003773 10 H -0.001102 0.000007 -0.000070 0.486989 0.004277 0.003341 11 H -0.000048 0.000020 0.000006 0.004277 0.542333 0.000135 12 Ag 0.059190 0.000145 0.003773 0.003341 0.000135 19.965882 Mulliken atomic charges: 1 1 C -0.329812 2 C -0.194981 3 C -0.115207 4 C -0.196154 5 C -0.329374 6 N -0.057148 7 H 0.309558 8 H 0.207587 9 H 0.234336 10 H 0.231810 11 H 0.206819 12 Ag -0.967434 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.122224 2 C 0.039355 3 C 0.194350 4 C 0.035656 5 C -0.122555 6 N -0.057148 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.967434 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.149691 2 C -0.154482 3 C 0.013481 4 C -0.153104 5 C 0.144680 6 N -0.415298 7 H 0.197843 8 H -0.002503 9 H 0.079862 10 H 0.075857 11 H -0.004135 12 Ag -0.931892 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.147188 2 C -0.074620 3 C 0.211325 4 C -0.077247 5 C 0.140545 6 N -0.415298 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.931892 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3481.3634 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9846 Y= 0.0000 Z= -22.9467 Tot= 23.7143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.6832 YY= -66.5931 ZZ= -217.9599 XY= 0.0000 XZ= -29.7174 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 51.0622 YY= 50.1523 ZZ= -101.2145 XY= 0.0000 XZ= -29.7174 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -223.7757 YYY= 0.0000 ZZZ= -1482.2539 XYY= -81.3978 XXY= 0.0000 XXZ= -227.9487 XZZ= -274.0923 YZZ= 0.0000 YYZ= -195.6992 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -861.6850 YYYY= -110.9461 ZZZZ=-11905.7472 XXXY= 0.0000 XXXZ= -767.3148 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1882.0247 ZZZY= 0.0000 XXYY= -182.7879 XXZZ= -1475.5483 YYZZ= -1111.9356 XXYZ= 0.0000 YYXZ= -246.5841 ZZXY= 0.0000 N-N= 2.842893405217D+02 E-N=-1.467593125316D+03 KE= 3.006814683095D+02 Exact polarizability: 191.088 0.000 154.369 0.606 0.000 229.881 Approx polarizability: 287.985 0.000 202.160 0.088 0.000 294.153 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 14 14:33:59 2008, MaxMem= 5242880 cpu: 1.0 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-2.35451581D+00-3.60590276D-09-9.02794178D+00 Polarizability= 1.91087974D+02 1.30521475D-08 1.54368645D+02 6.05643603D-01-3.31089462D-07 2.29881159D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064350 0.000000000 0.000510082 2 6 -0.000082642 0.000000000 -0.000591802 3 6 0.000022157 0.000000000 -0.000367847 4 6 0.000015459 0.000000000 -0.000598456 5 6 -0.000067589 0.000000000 0.000521411 6 7 0.000002257 0.000000000 -0.001032002 7 1 0.000009388 0.000000000 0.001044261 8 1 -0.000239016 0.000000000 -0.000024677 9 1 0.000100095 0.000000000 0.000270778 10 1 -0.000074034 0.000000000 0.000276265 11 1 0.000250285 0.000000000 -0.000051991 12 47 -0.000000710 0.000000000 -0.001845750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845750 RMS 0.000448536 Leave Link 716 at Wed May 14 14:33:59 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 3 EMax= 1.70D-03 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 1.29D-03 Max difference between analytic and numerical Polarizability IMax= 1 EMax= 1.64D+00 Max difference between off-diagonal HyperPolarizability IMax= 2 JMax= 2 KMax= 3 EMax= 2.56D+02 Final packed hyperpolarizability: K= 1 block: 1 1 0.414609D+02 K= 2 block: 1 2 1 -0.188368D-05 2 0.478216D+01 -0.166247D-05 K= 3 block: 1 2 3 1 0.762288D+03 2 0.188834D-05 0.295753D+03 3 0.201430D+02 0.644584D-04 0.279923D+04 Max difference between off-diagonal Polar Derivs IMax= 2 JMax= 3 KMax= 8 EMax= 1.01D+01 Leave Link 106 at Wed May 14 14:33:59 2008, MaxMem= 5242880 cpu: 0.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-2.35562434D+00-3.39676229D-09-9.46789099D+00 Polarizability= 1.90768081D+02-4.80655364D-02 1.52827581D+02 6.75254177D-01 3.67613687D-02 2.34983563D+02 HyperPolar = 4.14609481D+01-1.88367806D-06 4.78215676D+00 -1.66246728D-06 7.62287694D+02 1.88834230D-06 2.95752731D+02 2.01429591D+01 6.44584176D-05 2.79922803D+03 Full mass-weighted force constant matrix: Low frequencies --- -2.1614 -0.0008 -0.0002 0.0009 6.1169 8.1649 Low frequencies --- 32.5682 52.5107 56.2981 Diagonal vibrational polarizability: 80.9727275 46.9998778 32.6486029 Diagonal vibrational hyperpolarizability: -77.4896988 0.0023125 -319.2005496 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 31.1321 51.8502 56.2980 Red. masses -- 4.3130 5.0619 11.8689 Frc consts -- 0.0025 0.0080 0.0222 IR Inten -- 2.8901 4.3024 3.5075 Raman Activ -- 0.2937 42.8415 1.8586 Depolar (P) -- 0.7310 0.7500 0.0054 Depolar (U) -- 0.8446 0.8571 0.0108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.18 0.00 -0.11 0.00 0.01 0.00 0.29 2 6 0.17 0.00 0.18 0.00 0.22 0.00 -0.01 0.00 0.28 3 6 0.27 0.00 0.00 0.00 0.38 0.00 -0.01 0.00 0.29 4 6 0.16 0.00 -0.18 0.00 0.21 0.00 0.00 0.00 0.30 5 6 -0.05 0.00 -0.16 0.00 -0.12 0.00 0.01 0.00 0.30 6 7 -0.15 0.00 0.01 0.00 -0.28 0.00 0.01 0.00 0.30 7 1 0.41 0.00 -0.01 0.00 0.57 0.00 -0.02 0.00 0.29 8 1 -0.12 0.00 0.32 0.00 -0.24 0.00 0.01 0.00 0.28 9 1 0.26 0.00 0.32 0.00 0.33 0.00 -0.01 0.00 0.28 10 1 0.24 0.00 -0.33 0.00 0.31 0.00 -0.01 0.00 0.32 11 1 -0.14 0.00 -0.30 0.00 -0.26 0.00 0.01 0.00 0.31 12 47 -0.04 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 -0.22 4 5 6 A' A' A" Frequencies -- 388.5555 430.6807 614.7725 Red. masses -- 2.4865 3.7726 7.1029 Frc consts -- 0.2212 0.4123 1.5817 IR Inten -- 0.0013 4.4838 8.9043 Raman Activ -- 0.4009 52.0097 10.7463 Depolar (P) -- 0.7500 0.7500 0.3814 Depolar (U) -- 0.8571 0.8571 0.5522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.18 0.00 0.00 0.12 0.00 0.20 0.00 -0.03 2 6 0.00 -0.19 0.00 0.00 0.16 0.00 0.24 0.00 0.03 3 6 0.00 0.00 0.00 0.00 -0.29 0.00 0.01 0.00 0.40 4 6 0.00 0.19 0.00 0.00 0.16 0.00 -0.24 0.00 0.05 5 6 0.00 -0.18 0.00 0.00 0.12 0.00 -0.20 0.00 -0.01 6 7 0.00 0.00 0.00 0.00 -0.27 0.00 -0.01 0.00 -0.40 7 1 0.00 0.00 0.00 0.00 -0.62 0.00 0.01 0.00 0.41 8 1 0.00 0.51 0.00 0.00 0.24 0.00 0.03 0.00 0.27 9 1 0.00 -0.41 0.00 0.00 0.36 0.00 0.06 0.00 -0.27 10 1 0.00 0.41 0.00 0.00 0.36 0.00 -0.08 0.00 -0.27 11 1 0.00 -0.51 0.00 0.00 0.24 0.00 -0.01 0.00 0.27 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A" A' A' Frequencies -- 672.5024 743.6500 787.1723 Red. masses -- 6.5844 1.6419 1.7512 Frc consts -- 1.7545 0.5350 0.6393 IR Inten -- 0.1439 42.8785 22.7689 Raman Activ -- 6.9657 60.5675 2.3370 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.00 -0.23 0.00 -0.07 0.00 0.00 0.13 0.00 2 6 0.23 0.00 -0.26 0.00 0.12 0.00 0.00 -0.03 0.00 3 6 0.16 0.00 -0.01 0.00 -0.07 0.00 0.00 0.11 0.00 4 6 0.25 0.00 0.24 0.00 0.13 0.00 0.00 -0.03 0.00 5 6 -0.22 0.00 0.24 0.00 -0.07 0.00 0.00 0.13 0.00 6 7 -0.14 0.00 0.01 0.00 0.10 0.00 0.00 -0.13 0.00 7 1 -0.22 0.00 0.01 0.00 -0.47 0.00 0.00 -0.27 0.00 8 1 -0.29 0.00 -0.14 0.00 -0.57 0.00 0.00 -0.17 0.00 9 1 0.33 0.00 -0.08 0.00 -0.20 0.00 0.00 -0.63 0.00 10 1 0.34 0.00 0.06 0.00 -0.21 0.00 0.00 -0.64 0.00 11 1 -0.28 0.00 0.15 0.00 -0.57 0.00 0.00 -0.17 0.00 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 11 12 A' A' A" Frequencies -- 923.0680 978.7774 986.6641 Red. masses -- 1.2528 1.3209 6.4515 Frc consts -- 0.6289 0.7456 3.7004 IR Inten -- 0.0010 3.0224 11.2307 Raman Activ -- 1.6285 16.4563 60.9581 Depolar (P) -- 0.7500 0.7500 0.1399 Depolar (U) -- 0.8571 0.8571 0.2455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.00 0.10 0.00 0.13 0.00 -0.01 2 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.28 0.00 -0.22 3 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 4 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.29 0.00 -0.20 5 6 0.00 0.08 0.00 0.00 0.10 0.00 -0.13 0.00 0.00 6 7 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.43 7 1 0.00 0.00 0.00 0.00 0.38 0.00 0.00 0.00 -0.01 8 1 0.00 0.47 0.00 0.00 -0.55 0.00 0.15 0.00 -0.01 9 1 0.00 0.52 0.00 0.00 0.32 0.00 0.15 0.00 -0.47 10 1 0.00 -0.52 0.00 0.00 0.32 0.00 -0.18 0.00 -0.46 11 1 0.00 -0.46 0.00 0.00 -0.56 0.00 -0.15 0.00 0.00 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A' A" A" Frequencies -- 1014.4346 1038.2037 1078.9608 Red. masses -- 1.4815 3.9957 1.8599 Frc consts -- 0.8982 2.5375 1.2757 IR Inten -- 0.0040 1.6066 0.0448 Raman Activ -- 0.3982 5.9015 0.1485 Depolar (P) -- 0.7500 0.7123 0.7341 Depolar (U) -- 0.8571 0.8320 0.8467 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.00 -0.17 0.00 -0.17 0.07 0.00 0.10 2 6 0.00 0.10 0.00 -0.07 0.00 -0.02 0.07 0.00 -0.08 3 6 0.00 0.00 0.00 0.01 0.00 0.36 -0.09 0.00 0.00 4 6 0.00 -0.10 0.00 0.07 0.00 -0.02 0.08 0.00 0.08 5 6 0.00 0.10 0.00 0.16 0.00 -0.19 0.07 0.00 -0.11 6 7 0.00 0.00 0.00 0.00 0.00 0.11 -0.10 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.40 -0.42 0.00 0.01 8 1 0.00 0.50 0.00 -0.04 0.00 -0.42 -0.11 0.00 0.42 9 1 0.00 -0.49 0.00 -0.22 0.00 -0.24 -0.11 0.00 -0.42 10 1 0.00 0.48 0.00 0.20 0.00 -0.25 -0.09 0.00 0.43 11 1 0.00 -0.49 0.00 0.01 0.00 -0.43 -0.13 0.00 -0.40 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A" A' A" Frequencies -- 1089.3147 1093.4025 1214.8248 Red. masses -- 2.0466 1.3125 1.1439 Frc consts -- 1.4308 0.9245 0.9946 IR Inten -- 16.3730 5.4116 8.4097 Raman Activ -- 5.0621 1.5775 25.5558 Depolar (P) -- 0.7405 0.7500 0.7477 Depolar (U) -- 0.8509 0.8571 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 2 6 -0.15 0.00 0.00 0.00 0.07 0.00 -0.03 0.00 -0.02 3 6 0.00 0.00 0.01 0.00 -0.14 0.00 0.09 0.00 0.00 4 6 0.15 0.00 -0.01 0.00 0.07 0.00 -0.03 0.00 0.02 5 6 -0.15 0.00 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 6 7 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.02 0.00 0.84 0.00 0.68 0.00 -0.02 8 1 0.22 0.00 -0.07 0.00 0.05 0.00 -0.04 0.00 0.02 9 1 -0.42 0.00 -0.47 0.00 -0.37 0.00 -0.28 0.00 -0.43 10 1 0.39 0.00 -0.50 0.00 -0.36 0.00 -0.25 0.00 0.45 11 1 -0.22 0.00 -0.05 0.00 0.05 0.00 -0.04 0.00 -0.03 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A" A" A" Frequencies -- 1241.8959 1314.0172 1396.3550 Red. masses -- 1.2769 7.8430 1.2002 Frc consts -- 1.1603 7.9787 1.3787 IR Inten -- 0.0060 0.0693 1.2611 Raman Activ -- 19.9266 0.0647 2.1403 Depolar (P) -- 0.7425 0.7496 0.7376 Depolar (U) -- 0.8522 0.8569 0.8490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.05 0.20 0.00 -0.30 0.02 0.00 -0.06 2 6 0.00 0.00 -0.04 0.12 0.00 0.23 -0.02 0.00 -0.02 3 6 0.00 0.00 -0.01 -0.22 0.00 0.01 -0.06 0.00 0.00 4 6 -0.01 0.00 -0.04 0.11 0.00 -0.24 -0.02 0.00 0.02 5 6 0.09 0.00 0.04 0.22 0.00 0.28 0.02 0.00 0.06 6 7 0.00 0.00 -0.02 -0.40 0.00 0.01 0.06 0.00 0.00 7 1 0.00 0.00 -0.01 0.47 0.00 -0.01 0.35 0.00 -0.01 8 1 -0.33 0.00 0.45 0.10 0.00 -0.18 -0.33 0.00 0.51 9 1 -0.19 0.00 -0.37 -0.13 0.00 -0.19 0.11 0.00 0.21 10 1 0.16 0.00 -0.38 -0.11 0.00 0.19 0.10 0.00 -0.22 11 1 0.36 0.00 0.43 0.11 0.00 0.18 -0.36 0.00 -0.49 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A" A" A" Frequencies -- 1475.9642 1495.3863 1609.8065 Red. masses -- 1.9699 1.7893 5.0824 Frc consts -- 2.5284 2.3575 7.7601 IR Inten -- 13.9602 15.1944 54.1720 Raman Activ -- 5.1245 2.2486 38.3458 Depolar (P) -- 0.7341 0.5279 0.6254 Depolar (U) -- 0.8467 0.6910 0.7696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.07 0.09 0.00 -0.09 0.05 0.00 -0.26 2 6 0.03 0.00 0.15 -0.10 0.00 -0.06 0.10 0.00 0.30 3 6 0.06 0.00 0.00 0.00 0.00 0.07 -0.01 0.00 -0.17 4 6 0.02 0.00 -0.15 0.09 0.00 -0.07 -0.07 0.00 0.30 5 6 -0.06 0.00 0.08 -0.10 0.00 -0.08 -0.07 0.00 -0.25 6 7 0.13 0.00 0.00 0.00 0.00 0.07 0.01 0.00 0.10 7 1 -0.66 0.00 0.02 0.01 0.00 0.10 0.00 0.00 -0.22 8 1 -0.24 0.00 0.18 -0.25 0.00 0.49 -0.27 0.00 0.22 9 1 -0.25 0.00 -0.30 0.15 0.00 0.37 -0.28 0.00 -0.31 10 1 -0.23 0.00 0.32 -0.12 0.00 0.38 0.26 0.00 -0.32 11 1 -0.25 0.00 -0.16 0.28 0.00 0.47 0.28 0.00 0.21 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A" A" A" Frequencies -- 1614.5532 3095.7516 3180.4719 Red. masses -- 4.8808 1.0999 1.0875 Frc consts -- 7.4962 6.2104 6.4810 IR Inten -- 10.4393 243.6675 39.2501 Raman Activ -- 0.4423 1726.9468 112.7716 Depolar (P) -- 0.6827 0.6594 0.7390 Depolar (U) -- 0.8115 0.7947 0.8499 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 -0.10 0.00 0.00 0.00 -0.04 0.00 -0.03 2 6 -0.21 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 0.39 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 0.00 4 6 -0.20 0.00 0.08 0.00 0.00 0.01 0.02 0.00 0.01 5 6 0.16 0.00 0.08 0.00 0.00 0.00 -0.05 0.00 0.04 6 7 -0.18 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.66 0.00 0.02 0.03 0.00 0.99 0.00 0.00 -0.01 8 1 -0.06 0.00 0.25 -0.01 0.00 -0.01 0.49 0.00 0.30 9 1 -0.09 0.00 0.18 0.03 0.00 -0.02 -0.16 0.00 0.09 10 1 -0.10 0.00 -0.18 -0.03 0.00 -0.02 -0.23 0.00 -0.11 11 1 -0.07 0.00 -0.24 0.01 0.00 -0.01 0.62 0.00 -0.43 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A" A" A" Frequencies -- 3183.9342 3217.7648 3221.5316 Red. masses -- 1.0907 1.0954 1.0983 Frc consts -- 6.5145 6.6824 6.7156 IR Inten -- 16.9931 59.9306 15.2211 Raman Activ -- 49.5025 8.0405 440.2104 Depolar (P) -- 0.1477 0.6777 0.1773 Depolar (U) -- 0.2573 0.8079 0.3011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 0.02 0.00 0.01 -0.02 0.00 -0.02 2 6 0.02 0.00 -0.01 0.05 0.00 -0.03 -0.05 0.00 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.02 0.00 -0.01 0.05 0.00 0.03 0.05 0.00 0.03 5 6 0.04 0.00 -0.03 0.02 0.00 -0.02 0.02 0.00 -0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 -0.03 8 1 0.63 0.00 0.38 -0.18 0.00 -0.11 0.24 0.00 0.15 9 1 -0.27 0.00 0.15 -0.55 0.00 0.33 0.58 0.00 -0.35 10 1 0.22 0.00 0.11 -0.62 0.00 -0.32 -0.55 0.00 -0.28 11 1 -0.45 0.00 0.31 -0.19 0.00 0.14 -0.22 0.00 0.15 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 47 and mass 106.90509 Molecular mass: 185.94729 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 305.337974987.422275292.76024 X 0.01644 0.99986 0.00000 Y 0.00000 0.00000 1.00000 Z 0.99986 -0.01644 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28367 0.01737 0.01636 Rotational constants (GHZ): 5.91063 0.36186 0.34098 Zero-point vibrational energy 234717.5 (Joules/Mol) 56.09882 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.79 74.60 81.00 559.04 619.65 (Kelvin) 884.52 967.58 1069.95 1132.56 1328.09 1408.24 1419.59 1459.54 1493.74 1552.38 1567.28 1573.16 1747.86 1786.81 1890.58 2009.04 2123.58 2151.52 2316.15 2322.98 4454.09 4575.98 4580.97 4629.64 4635.06 Zero-point correction= 0.089399 (Hartree/Particle) Thermal correction to Energy= 0.096154 Thermal correction to Enthalpy= 0.097098 Thermal correction to Gibbs Free Energy= 0.053826 Sum of electronic and zero-point Energies= -393.962226 Sum of electronic and thermal Energies= -393.955471 Sum of electronic and thermal Enthalpies= -393.954527 Sum of electronic and thermal Free Energies= -393.997799 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.337 21.815 91.073 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.567 Rotational 0.889 2.981 30.467 Vibrational 58.560 15.853 19.039 Vibration 1 0.594 1.983 5.756 Vibration 2 0.596 1.977 4.746 Vibration 3 0.596 1.975 4.583 Vibration 4 0.757 1.495 1.006 Vibration 5 0.792 1.403 0.856 Vibration 6 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.174493D-24 -24.758223 -57.007915 Total V=0 0.230384D+17 16.362452 37.675937 Vib (Bot) 0.172275D-38 -38.763779 -89.256899 Vib (Bot) 1 0.665005D+01 0.822825 1.894625 Vib (Bot) 2 0.398620D+01 0.600559 1.382839 Vib (Bot) 3 0.366956D+01 0.564614 1.300071 Vib (Bot) 4 0.462525D+00 -0.334865 -0.771055 Vib (Bot) 5 0.404351D+00 -0.393241 -0.905472 Vib (Bot) 6 0.239189D+00 -0.621259 -1.430501 Vib (V=0) 0.227455D+03 2.356896 5.426953 Vib (V=0) 1 0.716882D+01 0.855448 1.969742 Vib (V=0) 2 0.451744D+01 0.654892 1.507945 Vib (V=0) 3 0.420347D+01 0.623607 1.435909 Vib (V=0) 4 0.118112D+01 0.072295 0.166466 Vib (V=0) 5 0.114304D+01 0.058061 0.133691 Vib (V=0) 6 0.105427D+01 0.022950 0.052845 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.996644D+08 7.998540 18.417319 Rotational 0.101629D+07 6.007016 13.831665 charge -1 IR Spectrum 3333 3 11 11 1 1 11 11111 2211 0 66 44 3 3 22 0000099 9 7 7 6 6 43 2188 9 11 97 9 1 41 9873187 2 8 4 7 1 38 553 2840 6 50 56 6 4 25 3998479 3 7 4 3 5 19 621 XXXX X XX XX X X X XX X XX X X X X X XXX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X charge -1 Raman Spectrum 3333 3 11 11 1 1 11 11111 2211 0 66 44 3 3 22 0000099 9 7 7 6 6 43 2188 9 11 97 9 1 41 9873187 2 8 4 7 1 38 553 2840 6 50 56 6 4 25 3998479 3 7 4 3 5 19 621 XXXX X XX XX X X XX XXXXXXX X X X X X XX XXX X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003864 0.000000000 -0.000037969 2 6 -0.000012827 0.000000000 -0.000005143 3 6 0.000023068 0.000000000 0.000010929 4 6 -0.000010839 0.000000000 0.000010608 5 6 -0.000003776 0.000000000 -0.000046427 6 7 0.000007752 0.000000000 0.000066536 7 1 0.000003875 0.000000000 -0.000002105 8 1 -0.000006722 0.000000000 0.000002855 9 1 -0.000000169 0.000000000 -0.000004997 10 1 0.000000909 0.000000000 0.000000201 11 1 0.000003681 0.000000000 0.000008171 12 47 -0.000001089 0.000000000 -0.000002660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066536 RMS 0.000016136 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000029( 1) 3 C 2 0.000006( 2) 1 -0.000125( 12) 4 C 3 0.000006( 3) 2 -0.000052( 13) 1 0.000000( 22) 0 5 C 4 0.000038( 4) 3 0.000025( 14) 2 0.000000( 23) 0 6 N 1 -0.000029( 5) 2 -0.000148( 15) 3 0.000000( 24) 0 7 H 3 -0.000002( 6) 2 0.000008( 16) 1 0.000000( 25) 0 8 H 1 0.000004( 7) 6 0.000012( 17) 5 0.000000( 26) 0 9 H 2 -0.000002( 8) 1 -0.000009( 18) 6 0.000000( 27) 0 10 H 4 0.000001( 9) 3 0.000000( 19) 2 0.000000( 28) 0 11 H 5 -0.000002( 10) 4 -0.000018( 20) 3 0.000000( 29) 0 12 Ag 6 -0.000003( 11) 1 -0.000013( 21) 2 0.000000( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000147801 RMS 0.000038661 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.725138D+00 2 0.000000D+00 0.160348D+00 3 0.602642D-01 0.000000D+00 0.675247D+00 4 -0.133738D+00 0.000000D+00 0.242065D-01 0.734198D+00 5 0.000000D+00 -0.738246D-01 0.000000D+00 0.000000D+00 0.142286D+00 6 -0.370526D-01 0.000000D+00 -0.330199D+00 -0.399508D-01 0.000000D+00 7 0.361489D-01 0.000000D+00 -0.744413D-01 -0.292048D+00 0.000000D+00 8 0.000000D+00 0.102441D-01 0.000000D+00 0.000000D+00 -0.691658D-01 9 -0.380851D-01 0.000000D+00 -0.231895D-01 -0.117660D+00 0.000000D+00 10 -0.148218D-01 0.000000D+00 0.206020D-01 -0.516009D-01 0.000000D+00 11 0.000000D+00 -0.107766D-01 0.000000D+00 0.000000D+00 0.608794D-02 12 0.390636D-01 0.000000D+00 -0.551581D-01 0.163035D-01 0.000000D+00 13 -0.913384D-01 0.000000D+00 0.217773D-01 -0.189554D-01 0.000000D+00 14 0.000000D+00 0.599559D-02 0.000000D+00 0.000000D+00 -0.107856D-01 15 -0.125995D-01 0.000000D+00 0.500837D-01 -0.228764D-01 0.000000D+00 16 -0.266806D+00 0.000000D+00 0.854704D-01 0.298436D-01 0.000000D+00 17 0.000000D+00 -0.712917D-01 0.000000D+00 0.000000D+00 0.243309D-01 18 0.928145D-01 0.000000D+00 -0.170198D+00 0.354347D-01 0.000000D+00 19 -0.465024D-02 0.000000D+00 -0.208366D-02 0.282396D-02 0.000000D+00 20 0.000000D+00 0.870092D-02 0.000000D+00 0.000000D+00 0.663049D-02 21 -0.649823D-03 0.000000D+00 0.781333D-03 0.234363D-02 0.000000D+00 22 -0.252067D+00 0.000000D+00 -0.128403D+00 0.311251D-02 0.000000D+00 23 0.000000D+00 -0.409254D-01 0.000000D+00 0.000000D+00 0.682960D-02 24 -0.131545D+00 0.000000D+00 -0.139328D+00 -0.283454D-01 0.000000D+00 25 0.312530D-02 0.000000D+00 -0.662723D-02 -0.270508D+00 0.000000D+00 26 0.000000D+00 0.148091D-02 0.000000D+00 0.000000D+00 -0.405764D-01 27 0.304605D-01 0.000000D+00 -0.779401D-02 0.127190D+00 0.000000D+00 28 0.578571D-03 0.000000D+00 0.118789D-02 -0.277492D-02 0.000000D+00 29 0.000000D+00 -0.473551D-03 0.000000D+00 0.000000D+00 0.854878D-02 30 0.216817D-02 0.000000D+00 -0.984713D-03 0.386627D-02 0.000000D+00 31 -0.166472D-02 0.000000D+00 -0.223941D-02 -0.166440D-04 0.000000D+00 32 0.000000D+00 0.107000D-01 0.000000D+00 0.000000D+00 -0.376364D-03 33 -0.473679D-02 0.000000D+00 0.382147D-03 -0.118580D-02 0.000000D+00 34 0.945977D-04 0.000000D+00 0.286766D-03 -0.336459D-03 0.000000D+00 35 0.000000D+00 -0.177906D-03 0.000000D+00 0.000000D+00 0.148835D-04 36 -0.101958D-03 0.000000D+00 0.357301D-03 0.673875D-03 0.000000D+00 6 7 8 9 10 6 0.684027D+00 7 -0.668079D-01 0.662635D+00 8 0.000000D+00 0.000000D+00 0.152977D+00 9 -0.181803D+00 0.231607D-02 0.000000D+00 0.747248D+00 10 -0.869105D-02 -0.279362D+00 0.000000D+00 0.124046D+00 0.738791D+00 11 0.000000D+00 0.000000D+00 -0.690561D-01 0.000000D+00 0.000000D+00 12 0.626056D-01 0.732935D-01 0.000000D+00 -0.194730D+00 0.361561D-01 13 -0.415291D-01 0.433046D-01 0.000000D+00 0.337704D-01 -0.133138D+00 14 0.000000D+00 0.000000D+00 0.102881D-01 0.000000D+00 0.000000D+00 15 -0.510610D-01 0.701649D-01 0.000000D+00 -0.303529D-01 -0.374506D-01 16 0.872219D-01 -0.788914D-01 0.000000D+00 0.274207D-02 0.213252D-01 17 0.000000D+00 0.000000D+00 -0.107652D-01 0.000000D+00 0.000000D+00 18 -0.344285D-01 0.272817D-02 0.000000D+00 0.453694D-02 -0.391379D-01 19 -0.291821D-01 -0.614365D-01 0.000000D+00 -0.842432D-02 0.454413D-02 20 0.000000D+00 0.000000D+00 -0.488224D-01 0.000000D+00 0.000000D+00 21 -0.416742D-02 -0.862195D-02 0.000000D+00 -0.328600D+00 -0.298149D-02 22 0.561761D-02 0.131959D-02 0.000000D+00 0.613363D-03 0.883041D-04 23 0.000000D+00 0.000000D+00 0.699660D-02 0.000000D+00 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0.000000D+00 0.135838D+00 28 0.000000D+00 -0.635663D-03 0.301597D+00 29 0.785041D-04 0.000000D+00 0.000000D+00 0.273630D-01 30 0.000000D+00 0.333886D-03 0.123132D+00 0.000000D+00 0.118500D+00 31 0.000000D+00 0.260794D-03 0.673117D-03 0.000000D+00 0.104536D-02 32 -0.201533D-02 0.000000D+00 0.000000D+00 -0.307056D-02 0.000000D+00 33 0.000000D+00 0.119578D-03 -0.779385D-03 0.000000D+00 0.365760D-03 34 0.000000D+00 0.329129D-03 0.231126D-03 0.000000D+00 -0.290325D-03 35 -0.220951D-03 0.000000D+00 0.000000D+00 -0.183251D-03 0.000000D+00 36 0.000000D+00 0.394489D-03 0.109480D-03 0.000000D+00 0.349937D-03 31 32 33 34 35 31 0.262166D+00 32 0.000000D+00 0.263002D-01 33 -0.137116D+00 0.000000D+00 0.160798D+00 34 0.367792D-04 0.000000D+00 -0.662102D-04 0.748637D-03 35 0.000000D+00 0.539706D-04 0.000000D+00 0.000000D+00 0.942689D-03 36 0.124538D-03 0.000000D+00 -0.217800D-03 0.586047D-04 0.000000D+00 36 36 0.550211D-02 Force constants in internal coordinates: 1 2 3 4 5 1 0.599058D+00 2 0.225463D+00 0.980269D+00 3 -0.447881D-01 0.267975D+00 0.646026D+00 4 -0.996188D-01 -0.221533D+00 0.236107D-01 0.539693D+00 5 0.357988D-01 -0.244160D+00 -0.115541D+00 0.166014D-01 0.564283D+00 6 -0.144540D-02 -0.654709D-03 -0.544288D-03 -0.784566D-03 -0.443900D-03 7 0.107184D-02 -0.203182D-02 -0.418724D-03 0.181752D-02 0.112369D-01 8 0.652744D-03 0.193570D-02 -0.127442D-02 -0.565729D-03 -0.598234D-03 9 0.156329D-02 -0.187650D-02 -0.787907D-03 -0.128069D-02 0.271818D-02 10 -0.784872D-03 0.109277D-01 0.114791D-01 0.270738D-02 -0.134866D-01 11 -0.505014D-02 -0.269750D-02 -0.185731D-03 -0.119028D-03 -0.262591D-02 12 0.911176D+00 0.222008D+01 0.844872D+00 -0.863644D+00 -0.862107D+00 13 0.605781D+00 0.233799D+01 0.119163D+01 -0.728475D+00 -0.104702D+01 14 0.834454D-01 0.112960D+01 0.858999D+00 -0.193817D+00 -0.657109D+00 15 0.575614D+00 0.962080D+00 0.208350D+00 -0.490001D+00 -0.231704D+00 16 0.713354D-02 0.398310D-01 -0.340479D-01 -0.711890D-02 -0.522103D-02 17 -0.329211D-01 0.422354D-02 0.123217D-01 0.678098D-03 0.471728D-01 18 0.295905D-01 -0.366415D-01 -0.973107D-02 0.249674D-02 0.791982D-02 19 -0.128659D-01 0.183103D-02 0.393647D-01 -0.192498D-01 -0.292886D-02 20 0.311805D-01 -0.599333D-01 -0.821846D-01 0.589465D-02 0.778492D-01 21 -0.365781D-02 -0.196319D-01 0.609285D-02 0.454883D-02 0.134355D-01 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.160915D-05 0.106752D-05 -0.120549D-05 -0.184224D-05 0.000000D+00 6 7 8 9 10 6 0.335397D+00 7 -0.249346D-03 0.357873D+00 8 -0.297456D-03 0.116450D-02 0.363553D+00 9 -0.238626D-03 0.172125D-03 0.158762D-03 0.363483D+00 10 -0.253888D-03 0.253621D-03 0.169299D-03 0.118348D-02 0.357664D+00 11 -0.535235D-03 0.224029D-03 0.269213D-03 0.256947D-03 0.227759D-03 12 0.596771D-03 -0.385574D-02 -0.207516D-01 -0.711963D-02 0.526446D-01 13 -0.897868D-02 -0.725297D-02 0.574795D-03 -0.819235D-02 0.699789D-01 14 0.112183D-02 -0.147337D-02 -0.342632D-02 -0.312640D-01 0.595987D-01 15 -0.295407D-02 -0.260604D-01 0.665602D-02 0.291430D-02 0.164610D-01 16 0.911298D-03 0.149416D-02 -0.100412D-02 0.101216D-02 -0.146277D-02 17 -0.243857D-03 -0.111081D-02 0.373837D-03 0.747787D-04 0.890891D-03 18 0.156547D-02 0.244165D-03 -0.163250D-02 -0.118893D-02 0.142794D-03 19 -0.158979D-02 -0.146027D-03 0.116670D-02 0.126989D-02 -0.269200D-03 20 0.234433D-03 -0.888812D-03 -0.712210D-04 -0.359678D-03 0.123170D-02 21 -0.129807D-02 -0.912431D-03 -0.673125D-03 0.899896D-03 0.812014D-03 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.112516D-05 -0.105935D-05 0.000000D+00 11 12 13 14 15 11 0.550257D-02 12 -0.104603D-01 0.983466D+01 13 0.314228D-04 0.948868D+01 0.107155D+02 14 0.444762D-03 0.460279D+01 0.567278D+01 0.400070D+01 15 -0.112975D-01 0.452493D+01 0.399006D+01 0.157808D+01 0.299159D+01 16 -0.947649D-04 -0.434090D-02 0.126957D+00 -0.205833D-01 -0.572246D-01 17 -0.219708D-03 0.108735D-01 0.521969D-01 0.355753D-01 0.114967D+00 18 0.629537D-03 0.116631D+00 -0.368901D-01 -0.693139D-02 0.331355D-01 19 -0.525240D-03 -0.223182D-01 0.347536D-01 0.145376D+00 -0.183547D-01 20 0.223533D-03 -0.261156D+00 -0.448968D+00 -0.365853D+00 -0.367252D-01 21 -0.458199D-03 0.226906D-01 -0.322923D-01 0.286811D-02 0.103399D+00 22 0.000000D+00 -0.440257D-05 -0.353371D-05 -0.198448D-05 -0.233495D-05 23 0.000000D+00 -0.126942D-05 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 -0.133180D-05 -0.118098D-05 0.000000D+00 -0.121856D-05 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.164016D-05 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.274901D+00 17 -0.487187D-02 0.276644D+00 18 0.283610D-02 0.392069D-02 0.239038D+00 19 0.302515D-02 -0.113241D-02 -0.428933D-02 0.238853D+00 20 -0.482653D-02 -0.418805D-02 -0.112622D-02 0.387010D-02 0.276393D+00 21 -0.610957D-01 0.102108D-02 0.106394D-01 0.968824D-02 0.824142D-03 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.122542D+00 22 0.000000D+00 0.109874D+01 23 0.000000D+00 0.678188D+00 0.557195D+00 24 0.000000D+00 0.685428D+00 0.404305D+00 0.563563D+00 25 0.000000D+00 -0.782040D-01 -0.355358D-01 -0.117479D-01 0.104643D+00 26 0.000000D+00 0.945606D-01 0.433620D-01 0.798665D-01 -0.183588D-02 27 0.000000D+00 -0.291880D-01 0.220001D-03 -0.642668D-01 -0.128053D-01 28 0.000000D+00 0.602431D-01 0.169166D-03 0.248488D-01 -0.128855D-01 29 0.000000D+00 0.207321D-01 0.584769D-01 -0.876258D-02 -0.171395D-02 30 -0.125529D-05 0.135226D-01 0.495020D-02 0.306274D-01 -0.359250D-01 26 27 28 29 30 26 0.902411D-01 27 -0.100701D-01 0.857525D-01 28 -0.664541D-02 0.245863D-03 0.860002D-01 29 0.170221D-02 -0.628194D-02 -0.960493D-02 0.818865D-01 30 0.116591D-02 -0.423036D-02 -0.352094D-02 0.103209D-02 0.110698D+00 Leave Link 716 at Wed May 14 14:34:02 2008, MaxMem= 5242880 cpu: 2.2 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00531 0.03280 0.03600 0.05686 0.07774 Eigenvalues --- 0.08339 0.08892 0.12347 0.14861 0.16532 Eigenvalues --- 0.17915 0.20531 0.21943 0.25146 0.25249 Eigenvalues --- 0.30100 0.33552 0.35240 0.35672 0.36170 Eigenvalues --- 0.36305 0.40578 0.42224 0.45595 0.49766 Eigenvalues --- 0.50993 0.66397 2.01454 2.62698 25.26858 Angle between quadratic step and forces= 82.17 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.66079 -0.00003 0.00000 0.00001 0.00001 2.66080 B2 2.66232 0.00001 0.00000 0.00005 0.00005 2.66237 B3 2.66238 0.00001 0.00000 -0.00003 -0.00003 2.66235 B4 2.66081 0.00004 0.00000 0.00004 0.00004 2.66085 B5 2.57103 -0.00003 0.00000 -0.00005 -0.00005 2.57098 B6 2.06757 0.00000 0.00000 -0.00001 -0.00001 2.06756 B7 2.05729 0.00000 0.00000 0.00001 0.00001 2.05729 B8 2.05401 0.00000 0.00000 0.00000 0.00000 2.05400 B9 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 B10 2.05736 0.00000 0.00000 -0.00001 -0.00001 2.05736 B11 12.79969 0.00000 0.00000 -0.00065 -0.00065 12.79904 A1 2.07810 -0.00013 0.00000 0.00001 0.00001 2.07811 A2 2.06066 -0.00005 0.00000 0.00001 0.00001 2.06067 A3 2.07824 0.00002 0.00000 0.00000 0.00000 2.07824 A4 2.15165 -0.00015 0.00000 -0.00010 -0.00010 2.15155 A5 2.10924 0.00001 0.00000 -0.00001 -0.00001 2.10923 A6 2.02061 0.00001 0.00000 0.00009 0.00009 2.02071 A7 2.10619 -0.00001 0.00000 -0.00002 -0.00002 2.10617 A8 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A9 2.11094 -0.00002 0.00000 -0.00004 -0.00004 2.11091 A10 1.00981 -0.00001 0.00000 -0.00002 -0.00002 1.00980 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000649 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-9.658166D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.408 -DE/DX = 0.0 ! ! B2 1.4088 -DE/DX = 0.0 ! ! B3 1.4089 -DE/DX = 0.0 ! ! B4 1.408 -DE/DX = 0.0 ! ! B5 1.3605 -DE/DX = 0.0 ! ! B6 1.0941 -DE/DX = 0.0 ! ! B7 1.0887 -DE/DX = 0.0 ! ! B8 1.0869 -DE/DX = 0.0 ! ! B9 1.0869 -DE/DX = 0.0 ! ! B10 1.0887 -DE/DX = 0.0 ! ! B11 6.7733 -DE/DX = 0.0 ! ! A1 119.0665 -DE/DX = -0.0001 ! ! A2 118.067 -DE/DX = -0.0001 ! ! A3 119.0745 -DE/DX = 0.0 ! ! A4 123.2805 -DE/DX = -0.0001 ! ! A5 120.8507 -DE/DX = 0.0 ! ! A6 115.7727 -DE/DX = 0.0 ! ! A7 120.6756 -DE/DX = 0.0 ! ! A8 120.3334 -DE/DX = 0.0 ! ! A9 120.9482 -DE/DX = 0.0 ! ! A10 57.8581 -DE/DX = 0.0 ! ! D1 0.0 -DE/DX = 0.0 ! ! D2 0.0 -DE/DX = 0.0 ! ! D3 0.0 -DE/DX = 0.0 ! ! D4 180.0 -DE/DX = 0.0 ! ! D5 180.0 -DE/DX = 0.0 ! ! D6 180.0 -DE/DX = 0.0 ! ! D7 180.0 -DE/DX = 0.0 ! ! D8 180.0 -DE/DX = 0.0 ! ! D9 0.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 14 14:34:03 2008, MaxMem= 5242880 cpu: 0.3 (Enter /usr/local/gaussian/g03/l9999.exe) 1\1\GINC-M65\Freq\RB3LYP\LANL2DZ\C5H5Ag1N1(1-)\VNAMENSKIY\14-May-2008\ 1\\#P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq\\ charge -1\\-1,1\C\C,1,B1\C,2,B2,1,A1\C,3,B3,2,A2,1,D1,0\C,4,B4,3,A3,2, D2,0\N,1,B5,2,A4,3,D3,0\H,3,B6,2,A5,1,D4,0\H,1,B7,6,A6,5,D5,0\H,2,B8,1 ,A7,6,D6,0\H,4,B9,3,A8,2,D7,0\H,5,B10,4,A9,3,D8,0\Ag,6,B11,1,A10,2,D9, 0\\B1=1.40802922\B2=1.40883725\B3=1.40886858\B4=1.40804203\B5=1.360528 67\B6=1.09410909\B7=1.08866835\B8=1.08693476\B9=1.08693807\B10=1.08870 877\B11=6.77330397\A1=119.0665448\A2=118.06702997\A3=119.0744516\A4=12 3.28045882\A5=120.8506757\A6=115.77268724\A7=120.67556481\A8=120.33343 049\A9=120.94818556\A10=57.85813207\D1=0.00000006\D2=-0.00000001\D3=-0 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Job cpu time: 0 days 0 hours 21 minutes 41.3 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed May 14 14:34:08 2008.