Entering Gaussian System, Link 0=g03 Input=pyridine2Ag.gjf Output=pyridine2Ag.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-7911.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 7912. 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 3-Jun-2008 ****************************************** %chk=pyridine2Ag.chk %mem=6MW %nproc=2 Will use up to 2 processors via shared memory. ---------------------------------------------------------------------- #P B3LYP/LANL2DZ opt(VeryTight) Freq SCF=Tight Int=FineGrid nosymm Pop =Regular Guess=Read ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4/5=1/1; 5/5=2,32=2,38=6/2; 6/28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4/5=5,16=3/1; 5/5=2,32=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/19=2,28=1/1; 99/9=1/99; Leave Link 1 at Tue Jun 3 11:08:17 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l101.exe) ----------- pyridine2Ag ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 0. 0. 0. C 0 0. 0. 1.40509 C 0 1.23287 0. 2.0845 C 0 2.42344 0. 1.33344 C 0 2.34043 0. -0.06907 N 0 1.14977 0. -0.72635 H 0 1.26505 0. 3.17059 H 0 -0.92743 0. -0.56405 H 0 -0.94176 0. 1.94496 H 0 3.39549 0. 1.81666 H 0 3.2328 0. -0.6871 Ag 0 1.08597 0. -3.05578 Ag 0 1.00201 0. -5.66887 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 13 IAtWgt= 1 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 NucSpn= 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 -0.1135700 Leave Link 101 at Tue Jun 3 11:08:17 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4051 estimate D2E/DX2 ! ! R2 R(1,6) 1.36 estimate D2E/DX2 ! ! R3 R(1,8) 1.0855 estimate D2E/DX2 ! ! R4 R(2,3) 1.4077 estimate D2E/DX2 ! ! R5 R(2,9) 1.0855 estimate D2E/DX2 ! ! R6 R(3,4) 1.4077 estimate D2E/DX2 ! ! R7 R(3,7) 1.0866 estimate D2E/DX2 ! ! R8 R(4,5) 1.405 estimate D2E/DX2 ! ! R9 R(4,10) 1.0855 estimate D2E/DX2 ! ! R10 R(5,6) 1.36 estimate D2E/DX2 ! ! R11 R(5,11) 1.0855 estimate D2E/DX2 ! ! R12 R(6,12) 2.3303 estimate D2E/DX2 ! ! R13 R(12,13) 2.6144 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.282 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.3077 estimate D2E/DX2 ! ! A3 A(6,1,8) 116.4104 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.8583 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8237 estimate D2E/DX2 ! ! A6 A(3,2,9) 121.318 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.8963 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.5555 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.5482 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.8583 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.3221 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.8196 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.287 estimate D2E/DX2 ! ! A14 A(4,5,11) 121.3182 estimate D2E/DX2 ! ! A15 A(6,5,11) 116.3948 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.8182 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.7131 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.4687 estimate D2E/DX2 ! ! A19 L(6,12,13,1,-1) 179.7286 estimate D2E/DX2 ! ! A20 L(6,12,13,1,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 180.0 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(8,1,6,12) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(9,2,3,7) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(7,3,4,10) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D19 D(10,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 180.0 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 67 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 11:08:17 2008, MaxMem= 6291456 cpu: 0.1 (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 1.405094 3 6 0 1.232868 0.000000 2.084503 4 6 0 2.423438 0.000000 1.333442 5 6 0 2.340429 0.000000 -0.069067 6 7 0 1.149765 0.000000 -0.726345 7 1 0 1.265049 0.000000 3.170590 8 1 0 -0.927426 0.000000 -0.564054 9 1 0 -0.941762 0.000000 1.944963 10 1 0 3.395486 0.000000 1.816657 11 1 0 3.232797 0.000000 -0.687095 12 47 0 1.085965 0.000000 -3.055784 13 47 0 1.002006 0.000000 -5.668871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405094 0.000000 3 C 2.421800 1.407679 0.000000 4 C 2.766066 2.424497 1.407675 0.000000 5 C 2.341448 2.766000 2.421684 1.404963 0.000000 6 N 1.359977 2.421775 2.812076 2.421769 1.360035 7 H 3.413648 2.171940 1.086564 2.171860 3.413476 8 H 1.085484 2.176617 3.417854 3.850816 3.305131 9 H 2.160971 1.085529 2.179102 3.420311 3.850856 10 H 3.850918 3.420338 2.179142 1.085529 2.160810 11 H 3.305008 3.850744 3.417817 2.176610 1.085486 12 Ag 3.243013 4.591160 5.142386 4.588479 3.239469 13 Ag 5.756745 7.144578 7.756810 7.145128 5.757533 6 7 8 9 10 6 N 0.000000 7 H 3.898640 0.000000 8 H 2.083521 4.330648 0.000000 9 H 3.392694 2.524317 2.509058 0.000000 10 H 3.392657 2.524262 4.935114 4.339145 0.000000 11 H 2.083402 4.330562 4.162042 4.935045 2.509032 12 Ag 2.330313 6.228949 3.203508 5.396216 5.392084 13 Ag 4.944734 8.843374 5.457276 7.858034 7.858872 11 12 13 11 H 0.000000 12 Ag 3.196807 0.000000 13 Ag 5.458436 2.614435 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag2N Framework group CS[SG(C5H5Ag2N)] Deg. of freedom 23 Full point group CS Rotational constants (GHZ): 5.8504670 0.2641688 0.2527560 Leave Link 202 at Tue Jun 3 11:08:18 2008, MaxMem= 6291456 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. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 461.3492166522 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 11:08:18 2008, MaxMem= 6291456 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= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7805. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 839 NPtTot= 127964 NUsed= 131767 NTot= 131783 NSgBfM= 112 112 112 112. Leave Link 302 at Tue Jun 3 11:08:21 2008, MaxMem= 6291456 cpu: 2.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 11:08:25 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine2Ag.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Jun 3 11:08:26 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 131766 words used for storage of precomputed grid. IEnd= 190793 IEndB= 190793 NGot= 6291456 MDV= 6129960 LenX= 6129960 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= -539.836976109282 DIIS: error= 2.95D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -539.836976109282 IErMin= 1 ErrMin= 2.95D-08 ErrMax= 2.95D-08 EMaxC= 1.00D-01 BMatC= 6.24D-14 BMatP= 6.24D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=7.85D-09 MaxDP=1.31D-07 OVMax= 2.84D-07 SCF Done: E(RB+HF-LYP) = -539.836976109 A.U. after 1 cycles Convg = 0.7851D-08 -V/T = 2.5221 S**2 = 0.0000 KE= 3.546728214950D+02 PE=-2.125509823919D+03 EE= 7.696508096620D+02 Leave Link 502 at Tue Jun 3 11:08:41 2008, MaxMem= 6291456 cpu: 14.8 (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 -- -14.39065 -10.27067 -10.27064 -10.25357 -10.24443 Alpha occ. eigenvalues -- -10.24441 -3.56965 -3.54976 -2.20971 -2.20791 Alpha occ. eigenvalues -- -2.20726 -2.19083 -2.18657 -2.18652 -0.99149 Alpha occ. eigenvalues -- -0.84456 -0.80562 -0.67293 -0.66811 -0.56928 Alpha occ. eigenvalues -- -0.52216 -0.50931 -0.47332 -0.45063 -0.43803 Alpha occ. eigenvalues -- -0.40615 -0.35446 -0.33265 -0.30686 -0.30440 Alpha occ. eigenvalues -- -0.30254 -0.29559 -0.29517 -0.29361 -0.27333 Alpha occ. eigenvalues -- -0.27333 -0.26916 -0.26800 -0.25258 -0.16495 Alpha virt. eigenvalues -- -0.07288 -0.05481 -0.04168 -0.00589 -0.00132 Alpha virt. eigenvalues -- 0.02557 0.03674 0.04186 0.05084 0.08758 Alpha virt. eigenvalues -- 0.09837 0.11052 0.11299 0.11473 0.12780 Alpha virt. eigenvalues -- 0.12823 0.15345 0.15851 0.16255 0.19052 Alpha virt. eigenvalues -- 0.21626 0.22645 0.24744 0.26204 0.27081 Alpha virt. eigenvalues -- 0.28305 0.32033 0.32085 0.34257 0.34409 Alpha virt. eigenvalues -- 0.35978 0.36831 0.38616 0.39791 0.40549 Alpha virt. eigenvalues -- 0.41890 0.43713 0.47542 0.54586 0.57134 Alpha virt. eigenvalues -- 0.57402 0.58162 0.58280 0.58435 0.61850 Alpha virt. eigenvalues -- 0.65599 0.65783 0.66628 0.67623 0.68038 Alpha virt. eigenvalues -- 0.72639 0.73504 0.80940 0.84795 0.87216 Alpha virt. eigenvalues -- 1.00067 1.02769 1.06099 1.06547 1.08820 Alpha virt. eigenvalues -- 1.12242 1.17095 1.18519 1.28760 1.37074 Alpha virt. eigenvalues -- 1.48818 1.68334 2.39949 Molecular Orbital Coefficients 36 37 38 39 40 O O O O O EIGENVALUES -- -0.27333 -0.26916 -0.26800 -0.25258 -0.16495 1 1 C 1S 0.00000 -0.00393 0.00000 -0.01087 -0.00097 2 2S 0.00000 0.01012 0.00000 0.02755 0.00144 3 3S 0.00000 0.04231 0.00000 0.02991 -0.01782 4 4PX 0.00000 0.00632 0.00000 0.02482 0.03077 5 4PY -0.00289 0.00000 -0.04337 0.00000 0.00000 6 4PZ 0.00000 -0.01600 0.00000 -0.06262 -0.00598 7 5PX 0.00000 0.00200 0.00000 -0.01584 -0.01181 8 5PY 0.00105 0.00000 -0.01974 0.00000 0.00000 9 5PZ 0.00000 -0.00374 0.00000 0.01175 -0.00103 10 2 C 1S 0.00000 0.00176 0.00000 0.00895 0.00350 11 2S 0.00000 -0.00367 0.00000 -0.02152 -0.00895 12 3S 0.00000 -0.01354 0.00000 -0.05168 -0.01532 13 4PX 0.00000 -0.00143 0.00000 0.00158 0.00001 14 4PY -0.00343 0.00000 0.02057 0.00000 0.00000 15 4PZ 0.00000 0.00940 0.00000 0.07039 0.01953 16 5PX 0.00000 -0.00187 0.00000 0.01787 0.01644 17 5PY -0.00263 0.00000 0.00757 0.00000 0.00000 18 5PZ 0.00000 0.00608 0.00000 0.02532 0.02077 19 3 C 1S 0.00000 0.00001 0.00000 -0.00065 0.00258 20 2S 0.00000 -0.00002 0.00000 0.00209 -0.00517 21 3S 0.00000 -0.00002 0.00000 -0.02014 -0.04318 22 4PX 0.00000 -0.00201 0.00000 -0.00041 0.00012 23 4PY 0.00005 0.00000 0.05687 0.00000 0.00000 24 4PZ 0.00000 0.00017 0.00000 -0.01492 0.00452 25 5PX 0.00000 -0.00175 0.00000 -0.00034 -0.00057 26 5PY 0.00002 0.00000 0.02573 0.00000 0.00000 27 5PZ 0.00000 0.00010 0.00000 -0.00984 -0.01482 28 4 C 1S 0.00000 -0.00184 0.00000 0.00894 0.00349 29 2S 0.00000 0.00385 0.00000 -0.02151 -0.00891 30 3S 0.00000 0.01427 0.00000 -0.05162 -0.01551 31 4PX 0.00000 -0.00199 0.00000 0.00254 0.00115 32 4PY 0.00347 0.00000 0.02029 0.00000 0.00000 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0.17739 0.00000 105 8D+1 0.00000 0.00000 0.00000 0.00000 0.18168 106 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 7D-1 1.49623 102 7D+2 0.00000 1.50784 103 7D-2 0.00000 0.00000 1.50784 104 8D 0 0.00000 0.00000 0.00000 0.11895 105 8D+1 0.00000 0.00000 0.00000 0.00000 0.12299 106 8D-1 0.18189 0.00000 0.00000 0.00000 0.00000 107 8D+2 0.00000 0.18365 0.00000 0.00000 0.00000 108 8D-2 0.00000 0.00000 0.18366 0.00000 0.00000 106 107 108 106 8D-1 0.12322 107 8D+2 0.00000 0.12459 108 8D-2 0.00000 0.00000 0.12460 Gross orbital populations: 1 1 1 C 1S 1.99812 2 2S 0.76080 3 3S 0.48199 4 4PX 0.91418 5 4PY 0.73306 6 4PZ 0.93364 7 5PX 0.11502 8 5PY 0.20751 9 5PZ 0.05042 10 2 C 1S 1.99818 11 2S 0.74878 12 3S 0.50948 13 4PX 0.94936 14 4PY 0.74624 15 4PZ 0.92580 16 5PX 0.07731 17 5PY 0.24627 18 5PZ -0.02243 19 3 C 1S 1.99817 20 2S 0.75545 21 3S 0.50031 22 4PX 0.92524 23 4PY 0.70975 24 4PZ 0.96162 25 5PX -0.05638 26 5PY 0.22915 27 5PZ 0.14363 28 4 C 1S 1.99818 29 2S 0.74877 30 3S 0.50958 31 4PX 0.95136 32 4PY 0.74626 33 4PZ 0.92385 34 5PX 0.08964 35 5PY 0.24623 36 5PZ -0.03473 37 5 C 1S 1.99812 38 2S 0.76080 39 3S 0.48182 40 4PX 0.90716 41 4PY 0.73312 42 4PZ 0.94069 43 5PX 0.10989 44 5PY 0.20759 45 5PZ 0.05458 46 6 N 1S 1.99872 47 2S 0.86369 48 3S 0.74401 49 4PX 0.95786 50 4PY 0.86027 51 4PZ 1.14937 52 5PX -0.08315 53 5PY 0.33892 54 5PZ 0.33148 55 7 H 1S 0.52053 56 2S 0.23471 57 8 H 1S 0.52162 58 2S 0.22348 59 9 H 1S 0.51895 60 2S 0.24176 61 10 H 1S 0.51895 62 2S 0.24177 63 11 H 1S 0.52164 64 2S 0.22358 65 12 Ag 1S 1.98697 66 2S 0.67119 67 3S 0.28081 68 4PX 1.99773 69 4PY 1.99782 70 4PZ 1.99885 71 5PX 0.01685 72 5PY 0.01522 73 5PZ 0.13007 74 6PX 0.00647 75 6PY 0.00359 76 6PZ -0.00496 77 7D 0 1.64675 78 7D+1 1.68389 79 7D-1 1.68248 80 7D+2 1.69412 81 7D-2 1.69406 82 8D 0 0.29240 83 8D+1 0.30171 84 8D-1 0.30040 85 8D+2 0.30493 86 8D-2 0.30505 87 13 Ag 1S 1.98878 88 2S 0.83642 89 3S 0.35976 90 4PX 1.99772 91 4PY 1.99772 92 4PZ 1.99719 93 5PX 0.01004 94 5PY 0.01022 95 5PZ 0.01840 96 6PX -0.00109 97 6PY -0.00034 98 6PZ -0.00711 99 7D 0 1.65987 100 7D+1 1.67944 101 7D-1 1.67992 102 7D+2 1.69151 103 7D-2 1.69151 104 8D 0 0.30609 105 8D+1 0.30937 106 8D-1 0.30951 107 8D+2 0.30844 108 8D-2 0.30844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269727 0.451253 -0.076947 -0.023737 -0.199344 0.451199 2 C 0.451253 5.079301 0.524043 -0.055840 -0.023857 -0.045524 3 C -0.076947 0.524043 5.005792 0.523991 -0.076904 -0.033733 4 C -0.023737 -0.055840 0.523991 5.079780 0.450955 -0.045534 5 C -0.199344 -0.023857 -0.076904 0.450955 5.269748 0.450437 6 N 0.451199 -0.045524 -0.033733 -0.045534 0.450437 6.375967 7 H 0.004184 -0.024667 0.325272 -0.024675 0.004182 -0.000166 8 H 0.334877 -0.043392 0.005023 -0.001095 0.005918 -0.025411 9 H -0.019357 0.315269 -0.016020 0.004562 0.000825 0.003514 10 H 0.000820 0.004563 -0.016064 0.315255 -0.019296 0.003508 11 H 0.005892 -0.001090 0.005020 -0.043450 0.334975 -0.025540 12 Ag -0.003438 -0.000919 -0.002452 -0.000926 -0.003409 0.058577 13 Ag -0.000385 -0.000147 -0.000064 -0.000146 -0.000450 -0.006114 7 8 9 10 11 12 1 C 0.004184 0.334877 -0.019357 0.000820 0.005892 -0.003438 2 C -0.024667 -0.043392 0.315269 0.004563 -0.001090 -0.000919 3 C 0.325272 0.005023 -0.016020 -0.016064 0.005020 -0.002452 4 C -0.024675 -0.001095 0.004562 0.315255 -0.043450 -0.000926 5 C 0.004182 0.005918 0.000825 -0.019296 0.334975 -0.003409 6 N -0.000166 -0.025411 0.003514 0.003508 -0.025540 0.058577 7 H 0.474241 -0.000066 -0.001625 -0.001623 -0.000066 0.000251 8 H -0.000066 0.465182 0.001537 0.000003 -0.000076 0.002289 9 H -0.001625 0.001537 0.471105 -0.000082 0.000003 0.000952 10 H -0.001623 0.000003 -0.000082 0.471114 0.001537 0.000959 11 H -0.000066 -0.000076 0.000003 0.001537 0.465362 0.002333 12 Ag 0.000251 0.002289 0.000952 0.000959 0.002333 18.685061 13 Ag 0.000000 0.000307 0.000027 0.000028 0.000324 0.267121 13 1 C -0.000385 2 C -0.000147 3 C -0.000064 4 C -0.000146 5 C -0.000450 6 N -0.006114 7 H 0.000000 8 H 0.000307 9 H 0.000027 10 H 0.000028 11 H 0.000324 12 Ag 0.267121 13 Ag 18.891319 Mulliken atomic charges: 1 1 C -0.194743 2 C -0.178991 3 C -0.166955 4 C -0.179140 5 C -0.193780 6 N -0.161179 7 H 0.244758 8 H 0.254904 9 H 0.239291 10 H 0.239279 11 H 0.254775 12 Ag -0.006398 13 Ag -0.151820 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.060162 2 C 0.060300 3 C 0.077803 4 C 0.060139 5 C 0.060995 6 N -0.161179 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.006398 13 Ag -0.151820 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 3792.5005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2267 Y= 0.0000 Z= 7.7501 Tot= 7.7535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.2067 YY= -79.8948 ZZ= -94.3770 XY= 0.0000 XZ= 8.3416 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.6195 YY= 0.9314 ZZ= -13.5509 XY= 0.0000 XZ= 8.3416 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -226.1205 YYY= 0.0000 ZZZ= 574.0570 XYY= -88.9521 XXY= 0.0000 XXZ= 174.5838 XZZ= -103.5915 YZZ= 0.0000 YYZ= 158.8114 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -799.3223 YYYY= -103.8602 ZZZZ= -5726.1889 XXXY= 0.0000 XXXZ= 512.4424 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 592.8467 ZZZY= 0.0000 XXYY= -179.1528 XXZZ= -1110.3234 YYZZ= -981.8613 XXYZ= 0.0000 YYXZ= 159.4759 ZZXY= 0.0000 N-N= 4.613492166522D+02 E-N=-2.125509814821D+03 KE= 3.546728214950D+02 Orbital energies and kinetic energies (alpha): 1 2 36 O -0.27333 3.36866 37 O -0.26916 3.46660 38 O -0.26800 3.45408 39 O -0.25258 3.12157 40 O -0.16495 0.49339 41 V -0.07288 1.55944 42 V -0.05481 1.37796 43 V -0.04168 0.55009 44 V -0.00589 0.19995 45 V -0.00132 0.17356 Total kinetic energy from orbitals= 3.546728214950D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 11:08:42 2008, MaxMem= 6291456 cpu: 1.2 (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= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7805. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jun 3 11:08:46 2008, MaxMem= 6291456 cpu: 3.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 11:08:47 2008, MaxMem= 6291456 cpu: 0.1 (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 Tue Jun 3 11:09:14 2008, MaxMem= 6291456 cpu: 27.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 8.91808041D-02-1.56730397D-11 3.04913852D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000309 0.000000000 -0.000002196 2 6 -0.000002375 0.000000000 -0.000003671 3 6 -0.000004281 0.000000000 0.000000773 4 6 -0.000002618 0.000000000 0.000003385 5 6 0.000000462 0.000000000 0.000001946 6 7 0.000001374 0.000000000 0.000000359 7 1 -0.000006632 0.000000000 -0.000000214 8 1 0.000001518 0.000000000 -0.000004455 9 1 -0.000004575 0.000000000 -0.000004194 10 1 -0.000003966 0.000000000 0.000004606 11 1 0.000001754 0.000000000 0.000004404 12 47 0.000006662 0.000000000 -0.000000325 13 47 0.000012369 0.000000000 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012369 RMS 0.000003317 Leave Link 716 at Tue Jun 3 11:09:14 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000657 RMS 0.000000173 Search for a local minimum. Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01987 0.01996 0.02004 0.02007 0.02058 Eigenvalues --- 0.02106 0.02125 0.02178 0.02221 0.08349 Eigenvalues --- 0.10230 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23497 0.25000 Eigenvalues --- 0.25000 0.25000 0.35213 0.35334 0.35334 Eigenvalues --- 0.35340 0.35340 0.40950 0.41948 0.44466 Eigenvalues --- 0.44797 0.50924 0.522811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R2 2.56998 0.00000 0.00000 0.00000 0.00000 2.56998 R3 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R4 2.66013 0.00000 0.00000 0.00000 0.00000 2.66013 R5 2.05135 0.00000 0.00000 0.00000 0.00000 2.05136 R6 2.66012 0.00000 0.00000 0.00000 0.00000 2.66012 R7 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R8 2.65500 0.00000 0.00000 0.00000 0.00000 2.65500 R9 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 R10 2.57009 0.00000 0.00000 0.00000 0.00000 2.57009 R11 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R12 4.40365 0.00000 0.00000 0.00000 0.00000 4.40365 R13 4.94057 0.00000 0.00000 0.00000 0.00000 4.94057 A1 2.13422 0.00000 0.00000 0.00000 0.00000 2.13422 A2 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A3 2.03174 0.00000 0.00000 0.00000 0.00000 2.03174 A4 2.07447 0.00000 0.00000 0.00000 0.00000 2.07447 A5 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A6 2.11740 0.00000 0.00000 0.00000 0.00000 2.11740 A7 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A8 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A9 2.10396 0.00000 0.00000 0.00000 0.00000 2.10396 A10 2.07447 0.00000 0.00000 0.00000 0.00000 2.07447 A11 2.11747 0.00000 0.00000 0.00000 0.00000 2.11747 A12 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A13 2.13431 0.00000 0.00000 0.00000 0.00000 2.13431 A14 2.11740 0.00000 0.00000 0.00000 0.00000 2.11740 A15 2.03147 0.00000 0.00000 0.00000 0.00000 2.03147 A16 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A17 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A18 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A19 3.13686 0.00000 0.00000 0.00000 0.00000 3.13686 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.478481D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4051 -DE/DX = 0.0 ! ! R2 R(1,6) 1.36 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4077 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0855 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4077 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0866 -DE/DX = 0.0 ! ! R8 R(4,5) 1.405 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0855 -DE/DX = 0.0 ! ! R10 R(5,6) 1.36 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0855 -DE/DX = 0.0 ! ! R12 R(6,12) 2.3303 -DE/DX = 0.0 ! ! R13 R(12,13) 2.6144 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.282 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.3077 -DE/DX = 0.0 ! ! A3 A(6,1,8) 116.4104 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.8583 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8237 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.318 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.8963 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.5555 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.5482 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.8583 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.3221 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.8196 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.287 -DE/DX = 0.0 ! ! A14 A(4,5,11) 121.3182 -DE/DX = 0.0 ! ! A15 A(6,5,11) 116.3948 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.8182 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.7131 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.4687 -DE/DX = 0.0 ! ! A19 L(6,12,13,1,-1) 179.7286 -DE/DX = 0.0 ! ! A20 L(6,12,13,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -180.0 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,7) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(7,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 0 0.000 Angstoms. Leave Link 103 at Tue Jun 3 11:09:16 2008, MaxMem= 6291456 cpu: 1.8 (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 1.405094 3 6 0 1.232868 0.000000 2.084503 4 6 0 2.423438 0.000000 1.333442 5 6 0 2.340429 0.000000 -0.069067 6 7 0 1.149765 0.000000 -0.726345 7 1 0 1.265049 0.000000 3.170590 8 1 0 -0.927426 0.000000 -0.564054 9 1 0 -0.941762 0.000000 1.944963 10 1 0 3.395486 0.000000 1.816657 11 1 0 3.232797 0.000000 -0.687095 12 47 0 1.085965 0.000000 -3.055784 13 47 0 1.002006 0.000000 -5.668871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405094 0.000000 3 C 2.421800 1.407679 0.000000 4 C 2.766066 2.424497 1.407675 0.000000 5 C 2.341448 2.766000 2.421684 1.404963 0.000000 6 N 1.359977 2.421775 2.812076 2.421769 1.360035 7 H 3.413648 2.171940 1.086564 2.171860 3.413476 8 H 1.085484 2.176617 3.417854 3.850816 3.305131 9 H 2.160971 1.085529 2.179102 3.420311 3.850856 10 H 3.850918 3.420338 2.179142 1.085529 2.160810 11 H 3.305008 3.850744 3.417817 2.176610 1.085486 12 Ag 3.243013 4.591160 5.142386 4.588479 3.239469 13 Ag 5.756745 7.144578 7.756810 7.145128 5.757533 6 7 8 9 10 6 N 0.000000 7 H 3.898640 0.000000 8 H 2.083521 4.330648 0.000000 9 H 3.392694 2.524317 2.509058 0.000000 10 H 3.392657 2.524262 4.935114 4.339145 0.000000 11 H 2.083402 4.330562 4.162042 4.935045 2.509032 12 Ag 2.330313 6.228949 3.203508 5.396216 5.392084 13 Ag 4.944734 8.843374 5.457276 7.858034 7.858872 11 12 13 11 H 0.000000 12 Ag 3.196807 0.000000 13 Ag 5.458436 2.614435 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag2N Framework group CS[SG(C5H5Ag2N)] Deg. of freedom 23 Full point group CS Rotational constants (GHZ): 5.8504670 0.2641688 0.2527560 Leave Link 202 at Tue Jun 3 11:09:18 2008, MaxMem= 6291456 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 -- -14.39065 -10.27067 -10.27064 -10.25357 -10.24443 Alpha occ. eigenvalues -- -10.24441 -3.56965 -3.54976 -2.20971 -2.20791 Alpha occ. eigenvalues -- -2.20726 -2.19083 -2.18657 -2.18652 -0.99149 Alpha occ. eigenvalues -- -0.84456 -0.80562 -0.67293 -0.66811 -0.56928 Alpha occ. eigenvalues -- -0.52216 -0.50931 -0.47332 -0.45063 -0.43803 Alpha occ. eigenvalues -- -0.40615 -0.35446 -0.33265 -0.30686 -0.30440 Alpha occ. eigenvalues -- -0.30254 -0.29559 -0.29517 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0.00000 0.00000 0.11895 105 8D+1 0.00000 0.00000 0.00000 0.00000 0.12299 106 8D-1 0.18189 0.00000 0.00000 0.00000 0.00000 107 8D+2 0.00000 0.18365 0.00000 0.00000 0.00000 108 8D-2 0.00000 0.00000 0.18366 0.00000 0.00000 106 107 108 106 8D-1 0.12322 107 8D+2 0.00000 0.12459 108 8D-2 0.00000 0.00000 0.12460 Gross orbital populations: 1 1 1 C 1S 1.99812 2 2S 0.76080 3 3S 0.48199 4 4PX 0.91418 5 4PY 0.73306 6 4PZ 0.93364 7 5PX 0.11502 8 5PY 0.20751 9 5PZ 0.05042 10 2 C 1S 1.99818 11 2S 0.74878 12 3S 0.50948 13 4PX 0.94936 14 4PY 0.74624 15 4PZ 0.92580 16 5PX 0.07731 17 5PY 0.24627 18 5PZ -0.02243 19 3 C 1S 1.99817 20 2S 0.75545 21 3S 0.50031 22 4PX 0.92524 23 4PY 0.70975 24 4PZ 0.96162 25 5PX -0.05638 26 5PY 0.22915 27 5PZ 0.14363 28 4 C 1S 1.99818 29 2S 0.74877 30 3S 0.50958 31 4PX 0.95136 32 4PY 0.74626 33 4PZ 0.92385 34 5PX 0.08964 35 5PY 0.24623 36 5PZ -0.03473 37 5 C 1S 1.99812 38 2S 0.76080 39 3S 0.48182 40 4PX 0.90716 41 4PY 0.73312 42 4PZ 0.94069 43 5PX 0.10989 44 5PY 0.20759 45 5PZ 0.05458 46 6 N 1S 1.99872 47 2S 0.86369 48 3S 0.74401 49 4PX 0.95786 50 4PY 0.86027 51 4PZ 1.14937 52 5PX -0.08315 53 5PY 0.33892 54 5PZ 0.33148 55 7 H 1S 0.52053 56 2S 0.23471 57 8 H 1S 0.52162 58 2S 0.22348 59 9 H 1S 0.51895 60 2S 0.24176 61 10 H 1S 0.51895 62 2S 0.24177 63 11 H 1S 0.52164 64 2S 0.22358 65 12 Ag 1S 1.98697 66 2S 0.67119 67 3S 0.28081 68 4PX 1.99773 69 4PY 1.99782 70 4PZ 1.99885 71 5PX 0.01685 72 5PY 0.01522 73 5PZ 0.13007 74 6PX 0.00647 75 6PY 0.00359 76 6PZ -0.00496 77 7D 0 1.64675 78 7D+1 1.68389 79 7D-1 1.68248 80 7D+2 1.69412 81 7D-2 1.69406 82 8D 0 0.29240 83 8D+1 0.30171 84 8D-1 0.30040 85 8D+2 0.30493 86 8D-2 0.30505 87 13 Ag 1S 1.98878 88 2S 0.83642 89 3S 0.35976 90 4PX 1.99772 91 4PY 1.99772 92 4PZ 1.99719 93 5PX 0.01004 94 5PY 0.01022 95 5PZ 0.01840 96 6PX -0.00109 97 6PY -0.00034 98 6PZ -0.00711 99 7D 0 1.65987 100 7D+1 1.67944 101 7D-1 1.67992 102 7D+2 1.69151 103 7D-2 1.69151 104 8D 0 0.30609 105 8D+1 0.30937 106 8D-1 0.30951 107 8D+2 0.30844 108 8D-2 0.30844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269727 0.451253 -0.076947 -0.023737 -0.199344 0.451199 2 C 0.451253 5.079301 0.524043 -0.055840 -0.023857 -0.045524 3 C -0.076947 0.524043 5.005792 0.523991 -0.076904 -0.033733 4 C -0.023737 -0.055840 0.523991 5.079780 0.450955 -0.045534 5 C -0.199344 -0.023857 -0.076904 0.450955 5.269748 0.450437 6 N 0.451199 -0.045524 -0.033733 -0.045534 0.450437 6.375967 7 H 0.004184 -0.024667 0.325272 -0.024675 0.004182 -0.000166 8 H 0.334877 -0.043392 0.005023 -0.001095 0.005918 -0.025411 9 H -0.019357 0.315269 -0.016020 0.004562 0.000825 0.003514 10 H 0.000820 0.004563 -0.016064 0.315255 -0.019296 0.003508 11 H 0.005892 -0.001090 0.005020 -0.043450 0.334975 -0.025540 12 Ag -0.003438 -0.000919 -0.002452 -0.000926 -0.003409 0.058577 13 Ag -0.000385 -0.000147 -0.000064 -0.000146 -0.000450 -0.006114 7 8 9 10 11 12 1 C 0.004184 0.334877 -0.019357 0.000820 0.005892 -0.003438 2 C -0.024667 -0.043392 0.315269 0.004563 -0.001090 -0.000919 3 C 0.325272 0.005023 -0.016020 -0.016064 0.005020 -0.002452 4 C -0.024675 -0.001095 0.004562 0.315255 -0.043450 -0.000926 5 C 0.004182 0.005918 0.000825 -0.019296 0.334975 -0.003409 6 N -0.000166 -0.025411 0.003514 0.003508 -0.025540 0.058577 7 H 0.474241 -0.000066 -0.001625 -0.001623 -0.000066 0.000251 8 H -0.000066 0.465182 0.001537 0.000003 -0.000076 0.002289 9 H -0.001625 0.001537 0.471105 -0.000082 0.000003 0.000952 10 H -0.001623 0.000003 -0.000082 0.471114 0.001537 0.000959 11 H -0.000066 -0.000076 0.000003 0.001537 0.465362 0.002333 12 Ag 0.000251 0.002289 0.000952 0.000959 0.002333 18.685061 13 Ag 0.000000 0.000307 0.000027 0.000028 0.000324 0.267121 13 1 C -0.000385 2 C -0.000147 3 C -0.000064 4 C -0.000146 5 C -0.000450 6 N -0.006114 7 H 0.000000 8 H 0.000307 9 H 0.000027 10 H 0.000028 11 H 0.000324 12 Ag 0.267121 13 Ag 18.891319 Mulliken atomic charges: 1 1 C -0.194743 2 C -0.178991 3 C -0.166955 4 C -0.179140 5 C -0.193780 6 N -0.161179 7 H 0.244758 8 H 0.254904 9 H 0.239291 10 H 0.239279 11 H 0.254775 12 Ag -0.006398 13 Ag -0.151820 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.060162 2 C 0.060300 3 C 0.077803 4 C 0.060139 5 C 0.060995 6 N -0.161179 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.006398 13 Ag -0.151820 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 3792.5005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2267 Y= 0.0000 Z= 7.7501 Tot= 7.7535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.2067 YY= -79.8948 ZZ= -94.3770 XY= 0.0000 XZ= 8.3416 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.6195 YY= 0.9314 ZZ= -13.5509 XY= 0.0000 XZ= 8.3416 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -226.1205 YYY= 0.0000 ZZZ= 574.0570 XYY= -88.9521 XXY= 0.0000 XXZ= 174.5838 XZZ= -103.5915 YZZ= 0.0000 YYZ= 158.8114 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -799.3223 YYYY= -103.8602 ZZZZ= -5726.1889 XXXY= 0.0000 XXXZ= 512.4424 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 592.8467 ZZZY= 0.0000 XXYY= -179.1528 XXZZ= -1110.3234 YYZZ= -981.8613 XXYZ= 0.0000 YYXZ= 159.4759 ZZXY= 0.0000 N-N= 4.613492166522D+02 E-N=-2.125509814821D+03 KE= 3.546728214950D+02 Orbital energies and kinetic energies (alpha): 1 2 36 O -0.27333 3.36866 37 O -0.26916 3.46660 38 O -0.26800 3.45408 39 O -0.25258 3.12157 40 O -0.16495 0.49339 41 V -0.07288 1.55944 42 V -0.05481 1.37796 43 V -0.04168 0.55009 44 V -0.00589 0.19995 45 V -0.00132 0.17356 Total kinetic energy from orbitals= 3.546728214950D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 11:09:19 2008, MaxMem= 6291456 cpu: 1.3 (Enter /usr/local/gaussian/g03/l9999.exe) 1\1\GINC-M64\FOpt\RB3LYP\LANL2DZ\C5H5Ag2N1\VNAMENSKIY\03-Jun-2008\0\\# P B3LYP/LANL2DZ opt(VeryTight) Freq SCF=Tight Int=FineGrid nosymm Pop= Regular Guess=Read\\pyridine2Ag\\0,1\C,0.,0.,0.\C,0.,0.,1.405094\C,1.2 32868,0.,2.084503\C,2.423438,0.,1.333442\C,2.340429,0.,-0.069067\N,1.1 49765,0.,-0.726345\H,1.265049,0.,3.17059\H,-0.927426,0.,-0.564054\H,-0 .941762,0.,1.944963\H,3.395486,0.,1.816657\H,3.232797,0.,-0.687095\Ag, 1.085965,0.,-3.055784\Ag,1.002006,0.,-5.668871\\Version=IA32L-G03RevD. 01\HF=-539.8369761\RMSD=7.851e-09\RMSF=3.317e-06\Thermal=0.\Dipole=0.0 891808,0.,3.0491385\PG=CS [SG(C5H5Ag2N1)]\\@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Leave Link 9999 at Tue Jun 3 11:09:20 2008, MaxMem= 6291456 cpu: 0.8 Job cpu time: 0 days 0 hours 0 minutes 32.9 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Tue Jun 3 11:09:20 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 ----------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,75=4/1,2,3; 4/5=1,7=1/1; 5/5=2,32=2,38=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; 6/18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; Leave Link 1 at Tue Jun 3 11:09:21 2008, MaxMem= 6291456 cpu: 1.1 (Enter /usr/local/gaussian/g03/l101.exe) ----------- pyridine2Ag ----------- Redundant internal coordinates taken from checkpoint file: pyridine2Ag.chk Charge = 0 Multiplicity = 1 C,0,0.,0.,0. C,0,0.,0.,1.405094 C,0,1.232868,0.,2.084503 C,0,2.423438,0.,1.333442 C,0,2.340429,0.,-0.069067 N,0,1.149765,0.,-0.726345 H,0,1.265049,0.,3.17059 H,0,-0.927426,0.,-0.564054 H,0,-0.941762,0.,1.944963 H,0,3.395486,0.,1.816657 H,0,3.232797,0.,-0.687095 Ag,0,1.085965,0.,-3.055784 Ag,0,1.002006,0.,-5.668871 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 13 IAtWgt= 1 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 NucSpn= 1 1 1 AtZEff= -1.0000000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 -0.1135700 Leave Link 101 at Tue Jun 3 11:09:22 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4051 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.36 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0855 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4077 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0855 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4077 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0866 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.405 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.36 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0855 calculate D2E/DX2 analytically ! ! R12 R(6,12) 2.3303 calculate D2E/DX2 analytically ! ! R13 R(12,13) 2.6144 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.282 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.3077 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 116.4104 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.8583 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8237 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 121.318 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.8963 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.5555 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.5482 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.8583 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.3221 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.8196 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.287 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 121.3182 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 116.3948 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.8182 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.7131 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.4687 calculate D2E/DX2 analytically ! ! A19 L(6,12,13,1,-1) 179.7286 calculate D2E/DX2 analytically ! ! A20 L(6,12,13,1,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 180.0 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) 180.0 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,12) 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 Tue Jun 3 11:09:24 2008, MaxMem= 6291456 cpu: 1.5 (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 1.405094 3 6 0 1.232868 0.000000 2.084503 4 6 0 2.423438 0.000000 1.333442 5 6 0 2.340429 0.000000 -0.069067 6 7 0 1.149765 0.000000 -0.726345 7 1 0 1.265049 0.000000 3.170590 8 1 0 -0.927426 0.000000 -0.564054 9 1 0 -0.941762 0.000000 1.944963 10 1 0 3.395486 0.000000 1.816657 11 1 0 3.232797 0.000000 -0.687095 12 47 0 1.085965 0.000000 -3.055784 13 47 0 1.002006 0.000000 -5.668871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405094 0.000000 3 C 2.421800 1.407679 0.000000 4 C 2.766066 2.424497 1.407675 0.000000 5 C 2.341448 2.766000 2.421684 1.404963 0.000000 6 N 1.359977 2.421775 2.812076 2.421769 1.360035 7 H 3.413648 2.171940 1.086564 2.171860 3.413476 8 H 1.085484 2.176617 3.417854 3.850816 3.305131 9 H 2.160971 1.085529 2.179102 3.420311 3.850856 10 H 3.850918 3.420338 2.179142 1.085529 2.160810 11 H 3.305008 3.850744 3.417817 2.176610 1.085486 12 Ag 3.243013 4.591160 5.142386 4.588479 3.239469 13 Ag 5.756745 7.144578 7.756810 7.145128 5.757533 6 7 8 9 10 6 N 0.000000 7 H 3.898640 0.000000 8 H 2.083521 4.330648 0.000000 9 H 3.392694 2.524317 2.509058 0.000000 10 H 3.392657 2.524262 4.935114 4.339145 0.000000 11 H 2.083402 4.330562 4.162042 4.935045 2.509032 12 Ag 2.330313 6.228949 3.203508 5.396216 5.392084 13 Ag 4.944734 8.843374 5.457276 7.858034 7.858872 11 12 13 11 H 0.000000 12 Ag 3.196807 0.000000 13 Ag 5.458436 2.614435 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag2N Framework group CS[SG(C5H5Ag2N)] Deg. of freedom 23 Full point group CS Rotational constants (GHZ): 5.8504670 0.2641688 0.2527560 Leave Link 202 at Tue Jun 3 11:09:26 2008, MaxMem= 6291456 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. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 461.3492166522 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 11:09:26 2008, MaxMem= 6291456 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= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7805. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 839 NPtTot= 127964 NUsed= 131767 NTot= 131783 NSgBfM= 112 112 112 112. Leave Link 302 at Tue Jun 3 11:09:29 2008, MaxMem= 6291456 cpu: 2.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 11:09:29 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine2Ag.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Jun 3 11:09:30 2008, MaxMem= 6291456 cpu: 0.5 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 131766 words used for storage of precomputed grid. IEnd= 190793 IEndB= 190793 NGot= 6291456 MDV= 6129960 LenX= 6129960 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= -539.836976109282 DIIS: error= 5.64D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -539.836976109282 IErMin= 1 ErrMin= 5.64D-08 ErrMax= 5.64D-08 EMaxC= 1.00D-01 BMatC= 2.22D-13 BMatP= 2.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=2.85D-07 OVMax= 5.58D-07 Cycle 2 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 E= -539.836976109610 Delta-E= -0.000000000328 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -539.836976109610 IErMin= 1 ErrMin= 5.64D-08 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 8.85D-13 BMatP= 2.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.667D+00 0.333D+00 Coeff: 0.667D+00 0.333D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=2.19D-07 DE=-3.28D-10 OVMax= 3.68D-07 Cycle 3 Pass 1 IDiag 1: RMSU= 1.18D-09 CP: 1.00D+00 3.34D-01 E= -539.836976109540 Delta-E= 0.000000000070 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -539.836976109610 IErMin= 3 ErrMin= 1.12D-08 ErrMax= 1.12D-08 EMaxC= 1.00D-01 BMatC= 6.98D-15 BMatP= 2.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D+00 0.214D+00 0.368D+00 Coeff: 0.418D+00 0.214D+00 0.368D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=8.08D-10 MaxDP=2.22D-08 DE= 7.04D-11 OVMax= 2.91D-08 SCF Done: E(RB+HF-LYP) = -539.836976110 A.U. after 3 cycles Convg = 0.8075D-09 -V/T = 2.5221 S**2 = 0.0000 KE= 3.546728242297D+02 PE=-2.125509823551D+03 EE= 7.696508065599D+02 Leave Link 502 at Tue Jun 3 11:10:10 2008, MaxMem= 6291456 cpu: 39.7 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 108 NOA= 40 NOB= 40 NVA= 68 NVB= 68 **** Warning!!: The smallest alpha delta epsilon is 0.92072383D-01 Leave Link 801 at Tue Jun 3 11:10:10 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 13. Will process 14 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7805. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 11:10:14 2008, MaxMem= 6291456 cpu: 3.9 (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 Tue Jun 3 11:10:14 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 13. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291376. G2DrvN: will do 14 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 Tue Jun 3 11:13:44 2008, MaxMem= 6291456 cpu: 208.7 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTT 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= 6291369 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= 42 IRICut= 42 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 42 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 32 vectors were produced by pass 5. 8 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.26D-15 Conv= 1.00D-12. Inverted reduced A of dimension 242 with in-core refinement. Isotropic polarizability for W= 0.000000 156.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 11:18:26 2008, MaxMem= 6291456 cpu: 281.1 (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 -- -14.39065 -10.27067 -10.27064 -10.25357 -10.24443 Alpha occ. eigenvalues -- -10.24441 -3.56965 -3.54976 -2.20971 -2.20791 Alpha occ. eigenvalues -- -2.20726 -2.19083 -2.18657 -2.18652 -0.99149 Alpha occ. eigenvalues -- -0.84456 -0.80562 -0.67293 -0.66811 -0.56928 Alpha occ. eigenvalues -- -0.52216 -0.50931 -0.47332 -0.45063 -0.43803 Alpha occ. eigenvalues -- -0.40615 -0.35446 -0.33265 -0.30686 -0.30440 Alpha occ. eigenvalues -- -0.30254 -0.29559 -0.29517 -0.29361 -0.27333 Alpha occ. eigenvalues -- -0.27333 -0.26916 -0.26800 -0.25258 -0.16495 Alpha virt. eigenvalues -- -0.07288 -0.05481 -0.04168 -0.00589 -0.00132 Alpha virt. eigenvalues -- 0.02557 0.03674 0.04186 0.05084 0.08758 Alpha virt. eigenvalues -- 0.09837 0.11052 0.11299 0.11473 0.12780 Alpha virt. eigenvalues -- 0.12823 0.15345 0.15851 0.16255 0.19052 Alpha virt. eigenvalues -- 0.21626 0.22645 0.24744 0.26204 0.27081 Alpha virt. eigenvalues -- 0.28305 0.32033 0.32085 0.34257 0.34409 Alpha virt. eigenvalues -- 0.35978 0.36831 0.38616 0.39791 0.40549 Alpha virt. eigenvalues -- 0.41890 0.43713 0.47542 0.54586 0.57134 Alpha virt. eigenvalues -- 0.57402 0.58162 0.58280 0.58435 0.61850 Alpha virt. eigenvalues -- 0.65599 0.65783 0.66628 0.67623 0.68038 Alpha virt. eigenvalues -- 0.72639 0.73504 0.80940 0.84794 0.87216 Alpha virt. eigenvalues -- 1.00067 1.02769 1.06099 1.06547 1.08820 Alpha virt. eigenvalues -- 1.12242 1.17095 1.18519 1.28760 1.37074 Alpha virt. eigenvalues -- 1.48818 1.68334 2.39949 Molecular Orbital Coefficients 36 37 38 39 40 O O O O O EIGENVALUES -- -0.27333 -0.26916 -0.26800 -0.25258 -0.16495 1 1 C 1S 0.00000 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0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 83 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 86 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 87 13 Ag 1S 0.00000 0.00000 0.00345 0.00000 0.00000 88 2S 0.00003 0.00000 0.02998 0.00000 0.00000 89 3S 0.00000 0.00000 0.00457 -0.00001 0.00000 90 4PX 0.00002 0.00000 0.00000 0.00001 0.00000 91 4PY 0.00000 0.00003 0.00000 0.00000 0.00002 92 4PZ 0.00000 0.00000 -0.00016 0.00000 0.00000 93 5PX -0.00065 0.00000 0.00000 -0.00005 0.00000 94 5PY 0.00000 -0.00071 0.00000 0.00000 -0.00017 95 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 96 6PX -0.00048 0.00000 0.00000 -0.00063 0.00000 97 6PY 0.00000 -0.00046 0.00000 0.00000 -0.00023 98 6PZ 0.00000 0.00000 0.00019 0.00000 0.00000 99 7D 0 0.00002 0.00000 0.00300 0.00000 0.00000 100 7D+1 0.00233 0.00000 0.00002 0.00020 0.00000 101 7D-1 0.00000 0.00220 0.00000 0.00000 0.00015 102 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 104 8D 0 0.00004 0.00000 0.00350 0.00000 0.00000 105 8D+1 0.00484 0.00000 0.00003 0.00049 0.00000 106 8D-1 0.00000 0.00453 0.00000 0.00000 0.00036 107 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000 108 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6PZ 0.00579 77 7D 0 0.00000 1.47168 78 7D+1 0.00000 0.00000 1.50349 79 7D-1 0.00000 0.00000 0.00000 1.50197 80 7D+2 0.00000 0.00000 0.00000 0.00000 1.51187 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 8D 0 0.00000 0.17679 0.00000 0.00000 0.00000 83 8D+1 0.00000 0.00000 0.17638 0.00000 0.00000 84 8D-1 0.00000 0.00000 0.00000 0.17891 0.00000 85 8D+2 0.00000 0.00000 0.00000 0.00000 0.18201 86 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 87 13 Ag 1S -0.00063 -0.00001 0.00000 0.00000 0.00000 88 2S 0.00053 0.00417 0.00001 0.00000 0.00000 89 3S -0.00725 0.00127 0.00000 0.00000 0.00000 90 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 91 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000 92 4PZ 0.00000 -0.00021 0.00000 0.00000 0.00000 93 5PX 0.00000 0.00002 0.00188 0.00000 0.00000 94 5PY 0.00000 0.00000 0.00000 0.00192 0.00000 95 5PZ 0.00011 0.00247 0.00002 0.00000 0.00000 96 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 97 6PY 0.00000 0.00000 0.00000 0.00004 0.00000 98 6PZ 0.00099 -0.00014 0.00000 0.00000 0.00000 99 7D 0 -0.00012 -0.00043 0.00000 0.00000 0.00000 100 7D+1 0.00000 0.00000 -0.00014 0.00000 0.00000 101 7D-1 0.00000 0.00000 0.00000 -0.00014 0.00000 102 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 104 8D 0 -0.00033 -0.00120 -0.00001 0.00000 0.00000 105 8D+1 0.00000 -0.00001 -0.00056 0.00000 0.00000 106 8D-1 0.00000 0.00000 0.00000 -0.00055 0.00000 107 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 7D-2 1.51177 82 8D 0 0.00000 0.11879 83 8D+1 0.00000 0.00000 0.11605 84 8D-1 0.00000 0.00000 0.00000 0.11882 85 8D+2 0.00000 0.00000 0.00000 0.00000 0.12210 86 8D-2 0.18214 0.00000 0.00000 0.00000 0.00000 87 13 Ag 1S 0.00000 0.00043 0.00000 0.00000 0.00000 88 2S 0.00000 0.00759 0.00002 0.00000 0.00000 89 3S 0.00000 0.00312 0.00001 0.00000 0.00000 90 4PX 0.00000 0.00000 -0.00017 0.00000 0.00000 91 4PY 0.00000 0.00000 0.00000 -0.00019 0.00000 92 4PZ 0.00000 -0.00120 -0.00001 0.00000 0.00000 93 5PX 0.00000 0.00003 0.00371 0.00000 0.00000 94 5PY 0.00000 0.00000 0.00000 0.00387 0.00000 95 5PZ 0.00000 0.00274 0.00003 0.00000 0.00000 96 6PX 0.00000 0.00000 -0.00011 0.00000 0.00000 97 6PY 0.00000 0.00000 0.00000 0.00009 0.00000 98 6PZ 0.00000 -0.00035 0.00000 0.00000 0.00000 99 7D 0 0.00000 -0.00055 -0.00001 0.00000 0.00000 100 7D+1 0.00000 -0.00001 -0.00044 0.00000 0.00000 101 7D-1 0.00000 0.00000 0.00000 -0.00039 0.00000 102 7D+2 0.00000 0.00000 0.00000 0.00000 0.00002 103 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 104 8D 0 0.00000 -0.00027 0.00000 0.00000 0.00000 105 8D+1 0.00000 0.00000 0.00013 0.00000 0.00000 106 8D-1 0.00000 0.00000 0.00000 0.00029 0.00000 107 8D+2 0.00000 0.00000 0.00000 0.00000 0.00018 108 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 8D-2 0.12225 87 13 Ag 1S 0.00000 1.97775 88 2S 0.00000 0.00372 0.48785 89 3S 0.00000 0.00375 0.15861 0.14819 90 4PX 0.00000 0.00000 0.00000 0.00000 1.99591 91 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5PX 0.00000 0.00000 0.00000 0.00000 0.00215 94 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6PX 0.00000 0.00000 0.00000 0.00000 -0.00018 97 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 98 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 100 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-2 0.00002 0.00000 0.00000 0.00000 0.00000 104 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-2 0.00018 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4PY 1.99592 92 4PZ 0.00000 1.99955 93 5PX 0.00000 0.00000 0.00279 94 5PY 0.00214 0.00000 0.00000 0.00283 95 5PZ 0.00000 0.00059 0.00000 0.00000 0.00992 96 6PX 0.00000 0.00000 0.00015 0.00000 0.00000 97 6PY -0.00019 0.00000 0.00000 0.00030 0.00000 98 6PZ 0.00000 -0.00013 0.00000 0.00000 0.00353 99 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 100 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 104 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 6PX 0.00067 97 6PY 0.00000 0.00036 98 6PZ 0.00000 0.00000 0.00626 99 7D 0 0.00000 0.00000 0.00000 1.47583 100 7D+1 0.00000 0.00000 0.00000 0.00000 1.49580 101 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 104 8D 0 0.00000 0.00000 0.00000 0.17739 0.00000 105 8D+1 0.00000 0.00000 0.00000 0.00000 0.18168 106 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 7D-1 1.49623 102 7D+2 0.00000 1.50784 103 7D-2 0.00000 0.00000 1.50784 104 8D 0 0.00000 0.00000 0.00000 0.11895 105 8D+1 0.00000 0.00000 0.00000 0.00000 0.12299 106 8D-1 0.18189 0.00000 0.00000 0.00000 0.00000 107 8D+2 0.00000 0.18365 0.00000 0.00000 0.00000 108 8D-2 0.00000 0.00000 0.18366 0.00000 0.00000 106 107 108 106 8D-1 0.12322 107 8D+2 0.00000 0.12459 108 8D-2 0.00000 0.00000 0.12460 Gross orbital populations: 1 1 1 C 1S 1.99812 2 2S 0.76080 3 3S 0.48199 4 4PX 0.91418 5 4PY 0.73306 6 4PZ 0.93364 7 5PX 0.11502 8 5PY 0.20751 9 5PZ 0.05042 10 2 C 1S 1.99818 11 2S 0.74878 12 3S 0.50948 13 4PX 0.94936 14 4PY 0.74624 15 4PZ 0.92580 16 5PX 0.07731 17 5PY 0.24627 18 5PZ -0.02243 19 3 C 1S 1.99817 20 2S 0.75545 21 3S 0.50031 22 4PX 0.92524 23 4PY 0.70975 24 4PZ 0.96162 25 5PX -0.05638 26 5PY 0.22915 27 5PZ 0.14363 28 4 C 1S 1.99818 29 2S 0.74877 30 3S 0.50958 31 4PX 0.95136 32 4PY 0.74626 33 4PZ 0.92385 34 5PX 0.08964 35 5PY 0.24623 36 5PZ -0.03473 37 5 C 1S 1.99812 38 2S 0.76080 39 3S 0.48182 40 4PX 0.90716 41 4PY 0.73312 42 4PZ 0.94069 43 5PX 0.10989 44 5PY 0.20759 45 5PZ 0.05458 46 6 N 1S 1.99872 47 2S 0.86369 48 3S 0.74401 49 4PX 0.95786 50 4PY 0.86027 51 4PZ 1.14937 52 5PX -0.08315 53 5PY 0.33892 54 5PZ 0.33148 55 7 H 1S 0.52053 56 2S 0.23471 57 8 H 1S 0.52162 58 2S 0.22348 59 9 H 1S 0.51895 60 2S 0.24176 61 10 H 1S 0.51895 62 2S 0.24177 63 11 H 1S 0.52164 64 2S 0.22358 65 12 Ag 1S 1.98697 66 2S 0.67119 67 3S 0.28081 68 4PX 1.99773 69 4PY 1.99782 70 4PZ 1.99885 71 5PX 0.01685 72 5PY 0.01522 73 5PZ 0.13007 74 6PX 0.00647 75 6PY 0.00359 76 6PZ -0.00496 77 7D 0 1.64675 78 7D+1 1.68389 79 7D-1 1.68248 80 7D+2 1.69412 81 7D-2 1.69406 82 8D 0 0.29240 83 8D+1 0.30171 84 8D-1 0.30040 85 8D+2 0.30493 86 8D-2 0.30505 87 13 Ag 1S 1.98878 88 2S 0.83642 89 3S 0.35975 90 4PX 1.99772 91 4PY 1.99772 92 4PZ 1.99719 93 5PX 0.01004 94 5PY 0.01022 95 5PZ 0.01840 96 6PX -0.00109 97 6PY -0.00034 98 6PZ -0.00711 99 7D 0 1.65987 100 7D+1 1.67944 101 7D-1 1.67992 102 7D+2 1.69151 103 7D-2 1.69151 104 8D 0 0.30609 105 8D+1 0.30937 106 8D-1 0.30951 107 8D+2 0.30844 108 8D-2 0.30844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269728 0.451253 -0.076947 -0.023737 -0.199344 0.451198 2 C 0.451253 5.079301 0.524043 -0.055840 -0.023857 -0.045524 3 C -0.076947 0.524043 5.005792 0.523991 -0.076904 -0.033733 4 C -0.023737 -0.055840 0.523991 5.079780 0.450955 -0.045534 5 C -0.199344 -0.023857 -0.076904 0.450955 5.269748 0.450437 6 N 0.451198 -0.045524 -0.033733 -0.045534 0.450437 6.375968 7 H 0.004184 -0.024667 0.325272 -0.024675 0.004182 -0.000166 8 H 0.334877 -0.043392 0.005023 -0.001095 0.005918 -0.025411 9 H -0.019357 0.315269 -0.016020 0.004562 0.000825 0.003514 10 H 0.000820 0.004563 -0.016064 0.315255 -0.019296 0.003508 11 H 0.005892 -0.001090 0.005020 -0.043450 0.334975 -0.025540 12 Ag -0.003438 -0.000919 -0.002452 -0.000926 -0.003409 0.058577 13 Ag -0.000385 -0.000147 -0.000064 -0.000146 -0.000450 -0.006114 7 8 9 10 11 12 1 C 0.004184 0.334877 -0.019357 0.000820 0.005892 -0.003438 2 C -0.024667 -0.043392 0.315269 0.004563 -0.001090 -0.000919 3 C 0.325272 0.005023 -0.016020 -0.016064 0.005020 -0.002452 4 C -0.024675 -0.001095 0.004562 0.315255 -0.043450 -0.000926 5 C 0.004182 0.005918 0.000825 -0.019296 0.334975 -0.003409 6 N -0.000166 -0.025411 0.003514 0.003508 -0.025540 0.058577 7 H 0.474241 -0.000066 -0.001625 -0.001623 -0.000066 0.000251 8 H -0.000066 0.465182 0.001537 0.000003 -0.000076 0.002289 9 H -0.001625 0.001537 0.471105 -0.000082 0.000003 0.000952 10 H -0.001623 0.000003 -0.000082 0.471114 0.001537 0.000959 11 H -0.000066 -0.000076 0.000003 0.001537 0.465362 0.002333 12 Ag 0.000251 0.002289 0.000952 0.000959 0.002333 18.685062 13 Ag 0.000000 0.000307 0.000027 0.000028 0.000324 0.267121 13 1 C -0.000385 2 C -0.000147 3 C -0.000064 4 C -0.000146 5 C -0.000450 6 N -0.006114 7 H 0.000000 8 H 0.000307 9 H 0.000027 10 H 0.000028 11 H 0.000324 12 Ag 0.267121 13 Ag 18.891319 Mulliken atomic charges: 1 1 C -0.194743 2 C -0.178991 3 C -0.166955 4 C -0.179140 5 C -0.193780 6 N -0.161180 7 H 0.244758 8 H 0.254904 9 H 0.239291 10 H 0.239279 11 H 0.254775 12 Ag -0.006398 13 Ag -0.151820 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.060161 2 C 0.060299 3 C 0.077803 4 C 0.060139 5 C 0.060995 6 N -0.161180 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.006398 13 Ag -0.151820 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.110934 2 C -0.112401 3 C 0.082751 4 C -0.112878 5 C 0.111574 6 N -0.435083 7 H 0.053254 8 H 0.083714 9 H 0.051510 10 H 0.051204 11 H 0.084257 12 Ag 0.246453 13 Ag -0.215289 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.194648 2 C -0.060891 3 C 0.136005 4 C -0.061675 5 C 0.195831 6 N -0.435083 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.246453 13 Ag -0.215289 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3792.5005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2267 Y= 0.0000 Z= 7.7501 Tot= 7.7535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.2067 YY= -79.8948 ZZ= -94.3770 XY= 0.0000 XZ= 8.3416 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.6195 YY= 0.9314 ZZ= -13.5509 XY= 0.0000 XZ= 8.3416 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -226.1205 YYY= 0.0000 ZZZ= 574.0567 XYY= -88.9521 XXY= 0.0000 XXZ= 174.5838 XZZ= -103.5915 YZZ= 0.0000 YYZ= 158.8114 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -799.3222 YYYY= -103.8602 ZZZZ= -5726.1870 XXXY= 0.0000 XXXZ= 512.4424 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 592.8464 ZZZY= 0.0000 XXYY= -179.1528 XXZZ= -1110.3233 YYZZ= -981.8612 XXYZ= 0.0000 YYXZ= 159.4759 ZZXY= 0.0000 N-N= 4.613492166522D+02 E-N=-2.125509823330D+03 KE= 3.546728242297D+02 Orbital energies and kinetic energies (alpha): 1 2 36 O -0.27333 3.36866 37 O -0.26916 3.46660 38 O -0.26800 3.45408 39 O -0.25258 3.12157 40 O -0.16495 0.49339 41 V -0.07288 1.55944 42 V -0.05481 1.37796 43 V -0.04168 0.55009 44 V -0.00589 0.19995 45 V -0.00132 0.17356 Total kinetic energy from orbitals= 3.546728242297D+02 Exact polarizability: 134.709 -0.006 97.447 3.067 -0.042 238.718 Approx polarizability: 223.552 0.000 142.898 3.876 0.000 340.236 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 11:18:27 2008, MaxMem= 6291456 cpu: 1.2 (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= 1596 NPrTT= 10946 LenC2= 1597 LenP2D= 10708. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Jun 3 11:18:36 2008, MaxMem= 6291456 cpu: 8.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 11:18:36 2008, MaxMem= 6291456 cpu: 0.1 (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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jun 3 11:22:59 2008, MaxMem= 6291456 cpu: 262.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 8.91831581D-02-9.26523127D-12 3.04913837D+00 Polarizability= 1.34709492D+02-6.15316034D-03 9.74473862D+01 3.06726758D+00-4.15850598D-02 2.38717920D+02 Full mass-weighted force constant matrix: Low frequencies --- -4.5864 -0.0003 0.0000 0.0003 6.4412 6.4888 Low frequencies --- 24.2963 25.6289 95.5166 Diagonal vibrational polarizability: 10.7001245 32.1463698 15.1489730 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 -- 24.2210 25.5646 95.4839 Red. masses -- 13.8516 13.2234 6.1964 Frc consts -- 0.0048 0.0051 0.0333 IR Inten -- 0.5689 0.2392 0.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.15 0.00 0.26 0.00 2 6 0.00 0.24 0.00 0.19 0.00 0.16 0.00 -0.06 0.00 3 6 0.00 0.38 0.00 0.28 0.00 -0.01 0.00 -0.24 0.00 4 6 0.00 0.24 0.00 0.18 0.00 -0.17 0.00 -0.06 0.00 5 6 0.00 -0.03 0.00 -0.01 0.00 -0.16 0.00 0.26 0.00 6 7 0.00 -0.16 0.00 -0.10 0.00 0.00 0.00 0.38 0.00 7 1 0.00 0.59 0.00 0.43 0.00 -0.02 0.00 -0.52 0.00 8 1 0.00 -0.15 0.00 -0.08 0.00 0.28 0.00 0.39 0.00 9 1 0.00 0.34 0.00 0.26 0.00 0.28 0.00 -0.17 0.00 10 1 0.00 0.34 0.00 0.24 0.00 -0.30 0.00 -0.17 0.00 11 1 0.00 -0.14 0.00 -0.10 0.00 -0.28 0.00 0.40 0.00 12 47 0.00 -0.25 0.00 -0.24 0.00 0.01 0.00 -0.10 0.00 13 47 0.00 0.17 0.00 0.18 0.00 0.00 0.00 0.03 0.00 4 5 6 A" A" A" Frequencies -- 112.1038 123.5790 197.1180 Red. masses -- 10.0391 5.8847 48.4070 Frc consts -- 0.0743 0.0529 1.1082 IR Inten -- 1.7509 0.1320 11.5625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.33 0.21 0.00 -0.13 -0.04 0.00 -0.21 2 6 0.02 0.00 0.34 0.00 0.00 -0.13 -0.02 0.00 -0.22 3 6 0.04 0.00 0.29 -0.11 0.00 0.05 0.00 0.00 -0.26 4 6 0.00 0.00 0.24 0.00 0.00 0.22 0.01 0.00 -0.25 5 6 -0.06 0.00 0.24 0.22 0.00 0.20 0.00 0.00 -0.23 6 7 -0.08 0.00 0.26 0.31 0.00 0.03 -0.02 0.00 -0.16 7 1 0.08 0.00 0.29 -0.27 0.00 0.05 0.01 0.00 -0.26 8 1 -0.07 0.00 0.38 0.29 0.00 -0.26 -0.03 0.00 -0.23 9 1 0.04 0.00 0.37 -0.09 0.00 -0.28 -0.01 0.00 -0.19 10 1 0.03 0.00 0.19 -0.07 0.00 0.37 0.00 0.00 -0.24 11 1 -0.07 0.00 0.21 0.31 0.00 0.34 -0.03 0.00 -0.27 12 47 0.02 0.00 -0.04 -0.09 0.00 0.00 0.02 0.00 0.53 13 47 -0.01 0.00 -0.17 0.02 0.00 -0.03 -0.01 0.00 -0.37 7 8 9 A' A' A" Frequencies -- 393.1313 437.0920 637.4897 Red. masses -- 2.5525 3.6736 7.1056 Frc consts -- 0.2324 0.4135 1.7014 IR Inten -- 0.0000 1.6520 15.1732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.00 0.00 0.10 0.00 -0.21 0.00 0.04 2 6 0.00 -0.19 0.00 0.00 0.17 0.00 -0.25 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 -0.26 0.00 -0.01 0.00 -0.39 4 6 0.00 0.19 0.00 0.00 0.17 0.00 0.25 0.00 -0.02 5 6 0.00 -0.19 0.00 0.00 0.10 0.00 0.21 0.00 0.03 6 7 0.00 0.00 0.00 0.00 -0.29 0.00 0.01 0.00 0.39 7 1 0.00 0.00 0.00 0.00 -0.64 0.00 -0.01 0.00 -0.39 8 1 0.00 0.51 0.00 0.00 0.23 0.00 -0.04 0.00 -0.25 9 1 0.00 -0.42 0.00 0.00 0.35 0.00 -0.07 0.00 0.30 10 1 0.00 0.42 0.00 0.00 0.35 0.00 0.09 0.00 0.30 11 1 0.00 -0.51 0.00 0.00 0.23 0.00 0.02 0.00 -0.25 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 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 -- 666.8946 731.0773 781.7438 Red. masses -- 6.4331 1.5720 1.8205 Frc consts -- 1.6857 0.4950 0.6555 IR Inten -- 0.0558 65.6491 43.6072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.00 -0.22 0.00 -0.07 0.00 0.00 -0.12 0.00 2 6 0.23 0.00 -0.25 0.00 0.12 0.00 0.00 0.04 0.00 3 6 0.16 0.00 0.00 0.00 -0.04 0.00 0.00 -0.13 0.00 4 6 0.25 0.00 0.24 0.00 0.12 0.00 0.00 0.04 0.00 5 6 -0.22 0.00 0.24 0.00 -0.07 0.00 0.00 -0.12 0.00 6 7 -0.14 0.00 0.00 0.00 0.10 0.00 0.00 0.14 0.00 7 1 -0.27 0.00 0.01 0.00 -0.54 0.00 0.00 0.33 0.00 8 1 -0.29 0.00 -0.14 0.00 -0.53 0.00 0.00 0.10 0.00 9 1 0.34 0.00 -0.08 0.00 -0.22 0.00 0.00 0.63 0.00 10 1 0.34 0.00 0.05 0.00 -0.22 0.00 0.00 0.63 0.00 11 1 -0.28 0.00 0.16 0.00 -0.53 0.00 0.00 0.10 0.00 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 -- 916.2461 976.6066 1010.1163 Red. masses -- 1.2474 1.3463 7.0864 Frc consts -- 0.6170 0.7565 4.2601 IR Inten -- 0.0000 0.0483 25.0552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 -0.10 0.00 0.17 0.00 0.06 2 6 0.00 -0.07 0.00 0.00 0.03 0.00 0.30 0.00 -0.21 3 6 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 -0.12 4 6 0.00 0.07 0.00 0.00 0.03 0.00 -0.32 0.00 -0.19 5 6 0.00 0.07 0.00 0.00 -0.10 0.00 -0.17 0.00 0.06 6 7 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.41 7 1 0.00 0.00 0.00 0.00 -0.52 0.00 -0.01 0.00 -0.15 8 1 0.00 0.44 0.00 0.00 0.57 0.00 0.18 0.00 0.09 9 1 0.00 0.55 0.00 0.00 -0.15 0.00 0.26 0.00 -0.35 10 1 0.00 -0.54 0.00 0.00 -0.15 0.00 -0.28 0.00 -0.33 11 1 0.00 -0.44 0.00 0.00 0.57 0.00 -0.17 0.00 0.10 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 -- 1021.1342 1049.2952 1053.0721 Red. masses -- 1.4648 4.4102 1.3544 Frc consts -- 0.8999 2.8609 0.8849 IR Inten -- 0.0001 14.2302 0.1942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.00 -0.18 0.00 -0.18 0.00 -0.03 0.00 2 6 0.00 0.10 0.00 0.01 0.00 -0.07 0.00 0.09 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.36 0.00 -0.12 0.00 4 6 0.00 -0.10 0.00 -0.01 0.00 -0.06 0.00 0.09 0.00 5 6 0.00 0.11 0.00 0.17 0.00 -0.19 0.00 -0.03 0.00 6 7 0.00 0.00 0.00 0.01 0.00 0.20 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.01 0.00 0.38 0.00 0.68 0.00 8 1 0.00 0.53 0.00 -0.04 0.00 -0.43 0.00 0.18 0.00 9 1 0.00 -0.45 0.00 -0.13 0.00 -0.27 0.00 -0.47 0.00 10 1 0.00 0.45 0.00 0.11 0.00 -0.27 0.00 -0.47 0.00 11 1 0.00 -0.53 0.00 0.01 0.00 -0.44 0.00 0.18 0.00 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 -- 1087.3318 1089.3314 1200.0573 Red. masses -- 1.8290 1.9827 1.0865 Frc consts -- 1.2741 1.3862 0.9219 IR Inten -- 2.4430 23.6845 1.5141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.10 0.15 0.00 0.02 -0.01 0.00 0.00 2 6 -0.08 0.00 0.07 -0.14 0.00 -0.01 -0.02 0.00 -0.03 3 6 0.10 0.00 0.00 0.00 0.00 0.03 0.06 0.00 0.00 4 6 -0.07 0.00 -0.07 0.15 0.00 -0.02 -0.02 0.00 0.03 5 6 -0.07 0.00 0.11 -0.14 0.00 0.02 -0.01 0.00 0.00 6 7 0.10 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 0.00 7 1 0.58 0.00 -0.01 -0.03 0.00 0.05 0.68 0.00 -0.02 8 1 0.11 0.00 -0.41 0.23 0.00 -0.10 -0.06 0.00 0.09 9 1 0.05 0.00 0.32 -0.41 0.00 -0.48 -0.25 0.00 -0.44 10 1 0.07 0.00 -0.37 0.38 0.00 -0.47 -0.23 0.00 0.45 11 1 0.11 0.00 0.39 -0.25 0.00 -0.13 -0.06 0.00 -0.08 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 -- 1249.3710 1312.8091 1394.6058 Red. masses -- 1.2403 9.1559 1.2000 Frc consts -- 1.1407 9.2972 1.3751 IR Inten -- 24.9461 0.1774 2.0695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.05 -0.22 0.00 0.32 0.02 0.00 -0.05 2 6 0.00 0.00 -0.04 -0.14 0.00 -0.23 -0.02 0.00 -0.03 3 6 0.00 0.00 -0.01 0.27 0.00 -0.01 -0.07 0.00 0.00 4 6 0.00 0.00 -0.04 -0.12 0.00 0.24 -0.02 0.00 0.03 5 6 0.08 0.00 0.05 -0.24 0.00 -0.30 0.02 0.00 0.05 6 7 0.00 0.00 -0.02 0.43 0.00 -0.01 0.06 0.00 0.00 7 1 0.00 0.00 -0.01 -0.45 0.00 0.01 0.34 0.00 -0.01 8 1 -0.32 0.00 0.45 -0.10 0.00 0.15 -0.31 0.00 0.49 9 1 -0.20 0.00 -0.38 0.05 0.00 0.10 0.15 0.00 0.27 10 1 0.17 0.00 -0.39 0.05 0.00 -0.10 0.14 0.00 -0.28 11 1 0.35 0.00 0.43 -0.11 0.00 -0.15 -0.34 0.00 -0.47 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 -- 1475.9746 1504.4427 1614.5115 Red. masses -- 2.0355 1.8064 5.5393 Frc consts -- 2.6127 2.4088 8.5073 IR Inten -- 37.0920 3.9344 1.1213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.09 0.09 0.00 -0.09 0.17 0.00 -0.10 2 6 0.02 0.00 0.15 -0.10 0.00 -0.07 -0.23 0.00 -0.08 3 6 0.07 0.00 0.00 0.00 0.00 0.08 0.42 0.00 -0.01 4 6 0.01 0.00 -0.15 0.09 0.00 -0.07 -0.22 0.00 0.09 5 6 -0.05 0.00 0.10 -0.10 0.00 -0.08 0.17 0.00 0.09 6 7 0.13 0.00 0.00 0.00 0.00 0.07 -0.21 0.00 0.01 7 1 -0.55 0.00 0.02 0.01 0.00 0.10 -0.57 0.00 0.02 8 1 -0.29 0.00 0.25 -0.24 0.00 0.48 -0.05 0.00 0.27 9 1 -0.26 0.00 -0.30 0.15 0.00 0.39 -0.09 0.00 0.22 10 1 -0.24 0.00 0.32 -0.13 0.00 0.39 -0.10 0.00 -0.22 11 1 -0.30 0.00 -0.23 0.27 0.00 0.46 -0.06 0.00 -0.27 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 -- 1630.3705 3213.1619 3221.7109 Red. masses -- 5.1252 1.0879 1.0889 Frc consts -- 8.0267 6.6177 6.6589 IR Inten -- 27.5306 2.3678 0.4958 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.27 0.02 0.00 0.01 -0.04 0.00 -0.02 2 6 0.09 0.00 0.29 -0.03 0.00 0.02 0.03 0.00 -0.02 3 6 -0.01 0.00 -0.16 0.00 0.00 -0.06 0.00 0.00 0.00 4 6 -0.07 0.00 0.30 0.03 0.00 0.02 0.03 0.00 0.01 5 6 -0.07 0.00 -0.26 -0.02 0.00 0.01 -0.04 0.00 0.03 6 7 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.19 0.02 0.00 0.72 0.00 0.00 -0.02 8 1 -0.28 0.00 0.24 -0.18 0.00 -0.11 0.47 0.00 0.28 9 1 -0.26 0.00 -0.29 0.37 0.00 -0.22 -0.37 0.00 0.21 10 1 0.25 0.00 -0.31 -0.39 0.00 -0.20 -0.38 0.00 -0.19 11 1 0.30 0.00 0.23 0.18 0.00 -0.12 0.47 0.00 -0.33 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A" A" A" Frequencies -- 3228.9177 3241.3891 3251.1611 Red. masses -- 1.0948 1.0975 1.1030 Frc consts -- 6.7250 6.7938 6.8690 IR Inten -- 1.1195 22.3211 18.7395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 -0.03 0.00 -0.02 -0.03 0.00 -0.02 2 6 0.02 0.00 0.00 -0.04 0.00 0.03 -0.04 0.00 0.02 3 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.04 4 6 -0.01 0.00 0.00 -0.04 0.00 -0.02 0.04 0.00 0.02 5 6 0.04 0.00 -0.03 -0.03 0.00 0.02 0.03 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 0.02 0.00 0.53 0.00 0.00 0.01 -0.01 0.00 -0.43 8 1 0.50 0.00 0.30 0.37 0.00 0.23 0.30 0.00 0.19 9 1 -0.16 0.00 0.09 0.48 0.00 -0.28 0.46 0.00 -0.27 10 1 0.13 0.00 0.06 0.51 0.00 0.26 -0.47 0.00 -0.24 11 1 -0.46 0.00 0.32 0.35 0.00 -0.24 -0.28 0.00 0.20 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 Atom 13 has atomic number 47 and mass 106.90509 Molecular mass: 292.85238 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 308.478146831.771967140.25010 X 0.02979 0.99956 0.00000 Y 0.00000 0.00000 1.00000 Z 0.99956 -0.02979 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28078 0.01268 0.01213 Rotational constants (GHZ): 5.85047 0.26417 0.25276 Zero-point vibrational energy 239056.4 (Joules/Mol) 57.13586 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.85 36.78 137.38 161.29 177.80 (Kelvin) 283.61 565.63 628.88 917.20 959.51 1051.86 1124.75 1318.27 1405.12 1453.33 1469.18 1509.70 1515.13 1564.43 1567.30 1726.61 1797.56 1888.84 2006.52 2123.60 2164.55 2322.92 2345.74 4623.02 4635.32 4645.69 4663.63 4677.69 Zero-point correction= 0.091052 (Hartree/Particle) Thermal correction to Energy= 0.099753 Thermal correction to Enthalpy= 0.100697 Thermal correction to Gibbs Free Energy= 0.052094 Sum of electronic and zero-point Energies= -539.745924 Sum of electronic and thermal Energies= -539.737223 Sum of electronic and thermal Enthalpies= -539.736279 Sum of electronic and thermal Free Energies= -539.784882 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.596 27.484 102.295 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.921 Rotational 0.889 2.981 31.087 Vibrational 60.819 21.522 28.287 Vibration 1 0.593 1.985 6.254 Vibration 2 0.593 1.985 6.147 Vibration 3 0.603 1.952 3.544 Vibration 4 0.607 1.939 3.232 Vibration 5 0.610 1.929 3.044 Vibration 6 0.637 1.844 2.160 Vibration 7 0.760 1.485 0.988 Vibration 8 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.109299D-23 -23.961384 -55.173125 Total V=0 0.830700D+18 17.919444 41.261046 Vib (Bot) 0.399582D-38 -38.398394 -88.415570 Vib (Bot) 1 0.855071D+01 0.932002 2.146014 Vib (Bot) 2 0.810078D+01 0.908527 2.091960 Vib (Bot) 3 0.215118D+01 0.332677 0.766016 Vib (Bot) 4 0.182616D+01 0.261539 0.602215 Vib (Bot) 5 0.165227D+01 0.218081 0.502150 Vib (Bot) 6 0.101266D+01 0.005464 0.012581 Vib (Bot) 7 0.455644D+00 -0.341374 -0.786044 Vib (Bot) 8 0.396417D+00 -0.401848 -0.925289 Vib (V=0) 0.303693D+04 3.482434 8.018601 Vib (V=0) 1 0.906531D+01 0.957383 2.204456 Vib (V=0) 2 0.861619D+01 0.935315 2.153643 Vib (V=0) 3 0.270852D+01 0.432733 0.996403 Vib (V=0) 4 0.239337D+01 0.379010 0.872703 Vib (V=0) 5 0.222627D+01 0.347577 0.800326 Vib (V=0) 6 0.162937D+01 0.212020 0.488195 Vib (V=0) 7 0.117647D+01 0.070581 0.162518 Vib (V=0) 8 0.113808D+01 0.056173 0.129343 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.196983D+09 8.294428 19.098627 Rotational 0.138862D+07 6.142582 14.143818 pyridine2Ag IR Spectrum 33333 11 11 1 1 1 1 111111 22222 66 54 3 3 2 2 0000009 9 7 7 6 6 4 3 1 11 54221 31 07 9 1 4 0 8854217 1 8 3 6 3 3 9 9 219 22 11923 05 46 5 3 9 0 9739107 6 2 1 7 7 7 3 7 425 64 XXXXX XX XX X X X X XXXX X X X X X X X XXX XX XX X X X X X X X X X X XX X X X X X X X X X X XX X X X X X X X X X X XX X X X X X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000222 0.000000000 -0.000002176 2 6 -0.000002365 0.000000000 -0.000003588 3 6 -0.000004172 0.000000000 0.000000746 4 6 -0.000002666 0.000000000 0.000003348 5 6 0.000000475 0.000000000 0.000002028 6 7 0.000001498 0.000000000 0.000000297 7 1 -0.000006646 0.000000000 -0.000000227 8 1 0.000001490 0.000000000 -0.000004479 9 1 -0.000004598 0.000000000 -0.000004192 10 1 -0.000003991 0.000000000 0.000004592 11 1 0.000001728 0.000000000 0.000004398 12 47 0.000006656 0.000000000 -0.000000330 13 47 0.000012370 0.000000000 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012370 RMS 0.000003314 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.738329D+00 2 0.000000D+00 0.160607D+00 3 0.668714D-01 0.000000D+00 0.693206D+00 4 -0.134143D+00 0.000000D+00 0.231592D-01 0.746023D+00 5 0.000000D+00 -0.731093D-01 0.000000D+00 0.000000D+00 0.141291D+00 6 -0.384102D-01 0.000000D+00 -0.337532D+00 -0.408738D-01 0.000000D+00 7 0.370429D-01 0.000000D+00 -0.746184D-01 -0.297070D+00 0.000000D+00 8 0.000000D+00 0.917081D-02 0.000000D+00 0.000000D+00 -0.682709D-01 9 -0.375026D-01 0.000000D+00 -0.239761D-01 -0.121020D+00 0.000000D+00 10 -0.156700D-01 0.000000D+00 0.225036D-01 -0.526045D-01 0.000000D+00 11 0.000000D+00 -0.100136D-01 0.000000D+00 0.000000D+00 0.699276D-02 12 0.393809D-01 0.000000D+00 -0.563788D-01 0.182413D-01 0.000000D+00 13 -0.876022D-01 0.000000D+00 0.252014D-01 -0.195272D-01 0.000000D+00 14 0.000000D+00 0.709589D-02 0.000000D+00 0.000000D+00 -0.100100D-01 15 -0.168487D-01 0.000000D+00 0.567349D-01 -0.245137D-01 0.000000D+00 16 -0.272838D+00 0.000000D+00 0.747591D-01 0.301323D-01 0.000000D+00 17 0.000000D+00 -0.718366D-01 0.000000D+00 0.000000D+00 0.219207D-01 18 0.952649D-01 0.000000D+00 -0.176711D+00 0.374315D-01 0.000000D+00 19 -0.485119D-02 0.000000D+00 -0.236063D-02 0.347944D-02 0.000000D+00 20 0.000000D+00 0.856977D-02 0.000000D+00 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-0.619153D-04 0.000000D+00 0.534674D-03 -0.137774D-05 0.000000D+00 21 22 23 24 25 21 0.365190D+00 22 0.130220D-03 0.286058D+00 23 0.000000D+00 0.000000D+00 0.270192D-01 24 -0.567600D-03 0.133536D+00 0.000000D+00 0.146818D+00 25 -0.509700D-03 0.623896D-03 0.000000D+00 0.479656D-03 0.290634D+00 26 0.000000D+00 0.000000D+00 -0.327785D-02 0.000000D+00 0.000000D+00 27 0.891073D-03 -0.668437D-03 0.000000D+00 0.398189D-03 -0.133944D+00 28 0.515266D-03 -0.647481D-05 0.000000D+00 -0.886354D-04 -0.758000D-03 29 0.000000D+00 0.000000D+00 -0.172209D-02 0.000000D+00 0.000000D+00 30 0.888071D-03 -0.189349D-03 0.000000D+00 0.138793D-03 0.642716D-03 31 -0.173653D-03 -0.750655D-03 0.000000D+00 0.589792D-03 0.914130D-05 32 0.000000D+00 0.000000D+00 0.551333D-03 0.000000D+00 0.000000D+00 33 -0.632119D-03 -0.519066D-03 0.000000D+00 0.438971D-03 0.982857D-04 34 0.331703D-05 -0.379781D-03 0.000000D+00 0.571479D-03 -0.294461D-05 35 0.000000D+00 0.000000D+00 -0.132809D-03 0.000000D+00 0.000000D+00 36 0.125595D-03 -0.156151D-03 0.000000D+00 -0.366281D-03 -0.109532D-03 37 -0.103017D-05 0.916638D-04 0.000000D+00 -0.152300D-03 0.000000D+00 38 0.000000D+00 0.000000D+00 -0.420915D-04 0.000000D+00 0.000000D+00 39 -0.281703D-04 -0.317011D-04 0.000000D+00 0.900343D-04 0.282777D-04 26 27 28 29 30 26 0.272398D-01 27 0.000000D+00 0.135219D+00 28 0.000000D+00 -0.575256D-03 0.305875D+00 29 0.186241D-03 0.000000D+00 0.000000D+00 0.272443D-01 30 0.000000D+00 0.381531D-03 0.123876D+00 0.000000D+00 0.119913D+00 31 0.000000D+00 0.197225D-03 0.634748D-03 0.000000D+00 0.652528D-03 32 -0.172243D-02 0.000000D+00 0.000000D+00 -0.327680D-02 0.000000D+00 33 0.000000D+00 0.121417D-03 -0.492723D-03 0.000000D+00 0.370773D-03 34 0.000000D+00 0.138089D-03 -0.414465D-05 0.000000D+00 -0.116881D-03 35 0.396129D-05 0.000000D+00 0.000000D+00 0.279617D-05 0.000000D+00 36 0.000000D+00 0.432289D-03 0.136378D-03 0.000000D+00 0.430742D-03 37 0.000000D+00 -0.343473D-04 0.000000D+00 0.000000D+00 0.305637D-04 38 -0.290926D-05 0.000000D+00 0.000000D+00 -0.271107D-05 0.000000D+00 39 0.000000D+00 -0.691695D-04 -0.322177D-04 0.000000D+00 -0.693660D-04 31 32 33 34 35 31 0.269696D+00 32 0.000000D+00 0.269939D-01 33 -0.140787D+00 0.000000D+00 0.163022D+00 34 -0.520396D-03 0.000000D+00 -0.629351D-03 0.119442D-01 35 0.000000D+00 -0.964519D-04 0.000000D+00 0.000000D+00 0.730501D-02 36 0.130686D-03 0.000000D+00 -0.354879D-03 0.404018D-02 0.000000D+00 37 0.104702D-03 0.000000D+00 0.153950D-03 -0.266342D-02 0.000000D+00 38 0.000000D+00 -0.435385D-04 0.000000D+00 0.000000D+00 -0.218952D-02 39 0.310815D-04 0.000000D+00 0.846167D-04 -0.198173D-02 0.000000D+00 36 37 38 39 36 0.101163D+00 37 -0.204024D-02 0.984246D-03 38 0.000000D+00 0.000000D+00 0.858794D-03 39 -0.644293D-01 0.205696D-02 0.000000D+00 0.641622D-01 Leave Link 716 at Tue Jun 3 11:23:00 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000679 RMS 0.000000162 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 --- 0.00240 0.00537 0.01538 0.01820 0.01844 Eigenvalues --- 0.02416 0.02583 0.02826 0.03144 0.03173 Eigenvalues --- 0.03258 0.03581 0.04788 0.06423 0.10969 Eigenvalues --- 0.11546 0.12361 0.12993 0.13342 0.19097 Eigenvalues --- 0.20654 0.21278 0.29228 0.36516 0.36645 Eigenvalues --- 0.36765 0.36866 0.36932 0.41315 0.41559 Eigenvalues --- 0.48008 0.49659 0.521551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 49.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R2 2.56998 0.00000 0.00000 0.00000 0.00000 2.56998 R3 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R4 2.66013 0.00000 0.00000 0.00000 0.00000 2.66013 R5 2.05135 0.00000 0.00000 0.00000 0.00000 2.05136 R6 2.66012 0.00000 0.00000 0.00000 0.00000 2.66012 R7 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R8 2.65500 0.00000 0.00000 0.00000 0.00000 2.65500 R9 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 R10 2.57009 0.00000 0.00000 0.00000 0.00000 2.57009 R11 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R12 4.40365 0.00000 0.00000 0.00000 0.00000 4.40366 R13 4.94057 0.00000 0.00000 0.00000 0.00000 4.94057 A1 2.13422 0.00000 0.00000 0.00000 0.00000 2.13422 A2 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A3 2.03174 0.00000 0.00000 0.00000 0.00000 2.03174 A4 2.07447 0.00000 0.00000 0.00000 0.00000 2.07447 A5 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A6 2.11740 0.00000 0.00000 0.00000 0.00000 2.11740 A7 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A8 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A9 2.10396 0.00000 0.00000 0.00000 0.00000 2.10396 A10 2.07447 0.00000 0.00000 0.00000 0.00000 2.07447 A11 2.11747 0.00000 0.00000 0.00000 0.00000 2.11747 A12 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A13 2.13431 0.00000 0.00000 0.00000 0.00000 2.13431 A14 2.11740 0.00000 0.00000 0.00000 0.00000 2.11740 A15 2.03147 0.00000 0.00000 0.00000 0.00000 2.03147 A16 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A17 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A18 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A19 3.13686 0.00000 0.00000 0.00000 0.00000 3.13686 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? 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