Entering Gaussian System, Link 0=g03 Input=pyridine2Agm1.gjf Output=pyridine2Agm1.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-6950.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 6952. 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=pyridine2Agm1.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------------- #P B3LYP/LANL2DZ opt(VeryTight) Freq=Raman SCF=Tight Int=FineGrid geom =AllCheck Guess=Read Pop=Regular nosymm ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,26=3,29=7,38=1/1,3; 2/9=110,15=1,40=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 09:15:47 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/local/gaussian/g03/l101.exe) ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: pyridine2Agm1.chk Charge = -1 Multiplicity = 2 C,0,0.0069533907,0.159754625,0.0066203848 C,0,0.0017560326,-0.0273133867,1.382611403 C,0,1.2338622555,-0.1462199648,2.1079156272 C,0,2.4369728754,-0.0234294147,1.3361397523 C,0,2.3790161958,0.1636551157,-0.0387299059 N,0,1.1786399658,0.2399946259,-0.7619503633 H,0,1.2545831336,-0.3064624638,3.1825500909 H,0,-0.9233228013,0.2504609873,-0.5505429665 H,0,-0.955705252,-0.0741557628,1.9017184924 H,0,3.4135552782,-0.0671389658,1.8186276475 H,0,3.287096375,0.2577036158,-0.6308220115 Ag,0,1.1304045425,-0.1003901082,-2.9471547862 Ag,0,1.0696127419,-0.3264589031,-5.6176034417 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 09:15:47 2008, MaxMem= 6291456 cpu: 0.0 (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) 1.3887 estimate D2E/DX2 ! ! R2 R(1,6) 1.4036 estimate D2E/DX2 ! ! R3 R(1,8) 1.0882 estimate D2E/DX2 ! ! R4 R(2,3) 1.4347 estimate D2E/DX2 ! ! R5 R(2,9) 1.0901 estimate D2E/DX2 ! ! R6 R(3,4) 1.4346 estimate D2E/DX2 ! ! R7 R(3,7) 1.0867 estimate D2E/DX2 ! ! R8 R(4,5) 1.3887 estimate D2E/DX2 ! ! R9 R(4,10) 1.0901 estimate D2E/DX2 ! ! R10 R(5,6) 1.4035 estimate D2E/DX2 ! ! R11 R(5,11) 1.0881 estimate D2E/DX2 ! ! R12 R(6,12) 2.2121 estimate D2E/DX2 ! ! R13 R(6,13) 4.8898 estimate D2E/DX2 ! ! R14 R(12,13) 2.6807 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.6017 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.0233 estimate D2E/DX2 ! ! A3 A(6,1,8) 115.3745 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5901 estimate D2E/DX2 ! ! A5 A(1,2,9) 118.7453 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.6629 estimate D2E/DX2 ! ! A7 A(2,3,4) 116.1771 estimate D2E/DX2 ! ! A8 A(2,3,7) 121.9062 estimate D2E/DX2 ! ! A9 A(4,3,7) 121.9115 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.6048 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.6457 estimate D2E/DX2 ! ! A12 A(5,4,10) 118.7477 estimate D2E/DX2 ! ! A13 A(4,5,6) 123.585 estimate D2E/DX2 ! ! A14 A(4,5,11) 121.0319 estimate D2E/DX2 ! ! A15 A(6,5,11) 115.3828 estimate D2E/DX2 ! ! A16 A(1,6,5) 115.3852 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.9261 estimate D2E/DX2 ! ! A18 A(1,6,13) 121.2334 estimate D2E/DX2 ! ! A19 A(5,6,12) 121.2867 estimate D2E/DX2 ! ! A20 A(5,6,13) 121.6328 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2444 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.7679 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9775 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.4989 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -2.1019 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 160.5241 estimate D2E/DX2 ! ! D7 D(2,1,6,13) 163.067 estimate D2E/DX2 ! ! D8 D(8,1,6,5) 178.1512 estimate D2E/DX2 ! ! D9 D(8,1,6,12) -19.2228 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -16.6799 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 1.6579 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -179.1547 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -177.8564 estimate D2E/DX2 ! ! D14 D(9,2,3,7) 1.331 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -1.6531 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 177.8511 estimate D2E/DX2 ! ! D17 D(7,3,4,5) 179.1595 estimate D2E/DX2 ! ! D18 D(7,3,4,10) -1.3363 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.2547 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 179.9963 estimate D2E/DX2 ! ! D21 D(10,4,5,6) -179.7682 estimate D2E/DX2 ! ! D22 D(10,4,5,11) 0.4828 estimate D2E/DX2 ! ! D23 D(4,5,6,1) 2.1069 estimate D2E/DX2 ! ! D24 D(4,5,6,12) -160.4509 estimate D2E/DX2 ! ! D25 D(4,5,6,13) -162.9973 estimate D2E/DX2 ! ! D26 D(11,5,6,1) -178.1312 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 19.311 estimate D2E/DX2 ! ! D28 D(11,5,6,13) 16.7647 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 72 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 09:15:48 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006953 0.159755 0.006620 2 6 0 0.001756 -0.027313 1.382611 3 6 0 1.233862 -0.146220 2.107916 4 6 0 2.436973 -0.023429 1.336140 5 6 0 2.379016 0.163655 -0.038730 6 7 0 1.178640 0.239995 -0.761950 7 1 0 1.254583 -0.306462 3.182550 8 1 0 -0.923323 0.250461 -0.550543 9 1 0 -0.955705 -0.074156 1.901718 10 1 0 3.413555 -0.067139 1.818628 11 1 0 3.287096 0.257704 -0.630822 12 47 0 1.130405 -0.100390 -2.947155 13 47 0 1.069613 -0.326459 -5.617603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388659 0.000000 3 C 2.452421 1.434674 0.000000 4 C 2.775999 2.435663 1.434640 0.000000 5 C 2.372499 2.776337 2.452649 1.388750 0.000000 6 N 1.403563 2.460824 2.896263 2.460645 1.403488 7 H 3.443903 2.210719 1.086714 2.210743 3.444126 8 H 1.088151 2.161022 3.446477 3.863441 3.342893 9 H 2.138416 1.090137 2.200435 3.439872 3.865522 10 H 3.865202 3.439778 2.200228 1.090146 2.138531 11 H 3.342943 3.863756 3.446681 2.161177 1.088130 12 Ag 3.170900 4.475049 5.056337 4.478801 3.176112 13 Ag 5.744349 7.087511 7.729367 7.093380 5.751398 6 7 8 9 10 6 N 0.000000 7 H 3.982897 0.000000 8 H 2.112593 4.357685 0.000000 9 H 3.427718 2.565126 2.473866 0.000000 10 H 3.427617 2.564902 4.952005 4.370056 0.000000 11 H 2.112604 4.357889 4.211191 4.952298 2.474130 12 Ag 2.212082 6.134425 3.175632 5.278647 5.284559 13 Ag 4.889798 8.802120 5.475375 7.791391 7.801208 11 12 13 11 H 0.000000 12 Ag 3.185114 0.000000 13 Ag 5.488758 2.680690 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag2N(1-,2) Framework group C1[X(C5H5Ag2N)] Deg. of freedom 33 Full point group C1 Rotational constants (GHZ): 5.5255495 0.2670483 0.2556478 Leave Link 202 at Tue Jun 3 09:15:48 2008, MaxMem= 6291456 cpu: 0.0 (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 41 alpha electrons 40 beta electrons nuclear repulsion energy 460.9642425712 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 09:15:48 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= 1570 LenP2D= 7811. 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 09:15:50 2008, MaxMem= 6291456 cpu: 2.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 09:15:53 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine2Agm1.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7607 Leave Link 401 at Tue Jun 3 09:15:54 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 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. E= -539.849970862927 DIIS: error= 2.78D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -539.849970862927 IErMin= 1 ErrMin= 2.78D-09 ErrMax= 2.78D-09 EMaxC= 1.00D-01 BMatC= 3.10D-15 BMatP= 3.10D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.34D-09 MaxDP=3.91D-08 OVMax= 1.31D-07 SCF Done: E(UB+HF-LYP) = -539.849970863 A.U. after 1 cycles Convg = 0.1344D-08 -V/T = 2.5224 S**2 = 0.7607 KE= 3.546103063562D+02 PE=-2.137524371199D+03 EE= 7.820998514081D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7607, after 0.7501 Leave Link 502 at Tue Jun 3 09:16:09 2008, MaxMem= 6291456 cpu: 15.3 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.19023 -10.07940 -10.07937 -10.06049 -10.06045 Alpha occ. eigenvalues -- -10.04893 -3.43936 -3.42406 -2.07895 -2.07772 Alpha occ. eigenvalues -- -2.07645 -2.06448 -2.06073 -2.06062 -0.78041 Alpha occ. eigenvalues -- -0.64762 -0.61803 -0.49087 -0.47668 -0.38396 Alpha occ. eigenvalues -- -0.33493 -0.32581 -0.29168 -0.27053 -0.25216 Alpha occ. eigenvalues -- -0.21561 -0.20672 -0.17836 -0.17482 -0.16492 Alpha occ. eigenvalues -- -0.16490 -0.15471 -0.15077 -0.14771 -0.14770 Alpha occ. eigenvalues -- -0.14286 -0.13341 -0.12888 -0.11100 -0.04437 Alpha occ. eigenvalues -- 0.04156 Alpha virt. eigenvalues -- 0.07209 0.10031 0.10266 0.12783 0.13674 Alpha virt. eigenvalues -- 0.14130 0.14411 0.15347 0.21137 0.21656 Alpha virt. eigenvalues -- 0.23124 0.24835 0.25382 0.26569 0.26941 Alpha virt. eigenvalues -- 0.28295 0.28917 0.30920 0.34074 0.35595 Alpha virt. eigenvalues -- 0.36749 0.38197 0.40877 0.42779 0.44971 Alpha virt. eigenvalues -- 0.47033 0.48507 0.49922 0.50687 0.50807 Alpha virt. eigenvalues -- 0.51812 0.55108 0.55351 0.56537 0.57733 Alpha virt. eigenvalues -- 0.61444 0.63824 0.70262 0.70456 0.70710 Alpha virt. eigenvalues -- 0.71289 0.73192 0.75263 0.77396 0.78773 Alpha virt. eigenvalues -- 0.79113 0.79334 0.83625 0.84716 0.86274 Alpha virt. eigenvalues -- 0.90083 0.96716 1.01475 1.01798 1.14208 Alpha virt. eigenvalues -- 1.19264 1.20771 1.23734 1.25744 1.28590 Alpha virt. eigenvalues -- 1.32184 1.35170 1.46963 1.52798 1.66593 Alpha virt. eigenvalues -- 1.86092 2.42684 Beta occ. eigenvalues -- -14.18380 -10.07738 -10.07736 -10.06115 -10.06111 Beta occ. eigenvalues -- -10.04289 -3.43905 -3.42400 -2.07868 -2.07753 Beta occ. eigenvalues -- -2.07610 -2.06440 -2.06070 -2.06058 -0.77042 Beta occ. eigenvalues -- -0.63900 -0.61387 -0.48040 -0.47470 -0.38107 Beta occ. eigenvalues -- -0.33185 -0.32247 -0.29071 -0.26642 -0.23399 Beta occ. eigenvalues -- -0.21329 -0.20407 -0.17561 -0.17449 -0.16446 Beta occ. eigenvalues -- -0.16441 -0.15279 -0.14759 -0.14758 -0.14448 Beta occ. eigenvalues -- -0.14252 -0.11804 -0.11192 -0.10585 -0.04230 Beta virt. eigenvalues -- 0.07450 0.10034 0.10178 0.11954 0.13177 Beta virt. eigenvalues -- 0.13754 0.14310 0.14513 0.15399 0.21169 Beta virt. eigenvalues -- 0.21753 0.23230 0.25466 0.26590 0.27081 Beta virt. eigenvalues -- 0.27680 0.28407 0.28987 0.31274 0.34183 Beta virt. eigenvalues -- 0.35714 0.37023 0.38418 0.41133 0.42892 Beta virt. eigenvalues -- 0.45707 0.47232 0.48766 0.50325 0.51065 Beta virt. eigenvalues -- 0.51854 0.52463 0.55411 0.55667 0.56648 Beta virt. eigenvalues -- 0.58731 0.61895 0.64088 0.70550 0.70726 Beta virt. eigenvalues -- 0.70945 0.71472 0.73306 0.75608 0.77583 Beta virt. eigenvalues -- 0.78910 0.79192 0.79712 0.84855 0.84935 Beta virt. eigenvalues -- 0.86395 0.90337 0.96930 1.01866 1.02089 Beta virt. eigenvalues -- 1.14425 1.19923 1.20797 1.24106 1.26008 Beta virt. eigenvalues -- 1.28764 1.32192 1.35257 1.47309 1.52841 Beta virt. eigenvalues -- 1.66711 1.86886 2.42833 Alpha Molecular Orbital Coefficients 36 37 38 39 40 O O O O O EIGENVALUES -- -0.14286 -0.13341 -0.12888 -0.11100 -0.04437 1 1 C 1S -0.00503 -0.00261 -0.00036 -0.01653 -0.00315 2 2S 0.01256 0.00687 0.00166 0.04097 0.00648 3 3S 0.03965 0.00817 -0.00576 0.05000 0.00041 4 4PX 0.01772 0.00885 0.00884 0.04810 0.03200 5 4PY 0.03555 -0.10190 0.37114 0.02129 0.02084 6 4PZ -0.01835 -0.03372 0.05187 -0.11578 -0.01703 7 5PX 0.00605 0.00139 0.00172 -0.01429 -0.02310 8 5PY 0.01590 -0.04906 0.14800 -0.00312 0.00622 9 5PZ -0.00716 0.00174 0.01203 0.00586 0.00585 10 2 C 1S 0.00225 0.00274 -0.00060 0.01392 0.00426 11 2S -0.00467 -0.00641 0.00090 -0.03243 -0.00947 12 3S -0.01196 -0.01695 0.00457 -0.07027 -0.02518 13 4PX -0.00527 0.00208 0.01157 -0.00028 -0.00118 14 4PY 0.02513 0.13855 0.33726 -0.02187 -0.00212 15 4PZ 0.01549 0.04012 0.04502 0.11413 0.02608 16 5PX -0.00580 0.00392 0.00539 0.01861 0.01909 17 5PY 0.00933 0.05402 0.14516 -0.00448 0.00086 18 5PZ 0.00433 0.01546 0.01093 0.03795 0.02781 19 3 C 1S -0.00001 0.00022 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107 108 106 8D-1 0.12484 107 8D+2 0.00000 0.12705 108 8D-2 0.00000 0.00000 0.12705 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.99811 0.99905 0.99906 -0.00001 2 2S 0.74833 0.37522 0.37311 0.00211 3 3S 0.46178 0.23631 0.22547 0.01084 4 4PX 0.87640 0.43802 0.43839 -0.00037 5 4PY 0.78997 0.44028 0.34969 0.09059 6 4PZ 0.91615 0.45929 0.45686 0.00243 7 5PX 0.11534 0.05826 0.05708 0.00118 8 5PY 0.26748 0.14852 0.11896 0.02957 9 5PZ 0.04457 0.02255 0.02202 0.00052 10 2 C 1S 1.99817 0.99908 0.99909 0.00000 11 2S 0.74292 0.36962 0.37330 -0.00368 12 3S 0.48130 0.23639 0.24490 -0.00851 13 4PX 0.92095 0.45724 0.46371 -0.00647 14 4PY 0.77268 0.37781 0.39487 -0.01706 15 4PZ 0.91801 0.45599 0.46202 -0.00603 16 5PX 0.09349 0.04652 0.04696 -0.00044 17 5PY 0.29003 0.14043 0.14960 -0.00917 18 5PZ -0.00849 -0.00718 -0.00131 -0.00587 19 3 C 1S 1.99810 0.99904 0.99906 -0.00003 20 2S 0.72918 0.36999 0.35920 0.01079 21 3S 0.48568 0.25949 0.22619 0.03329 22 4PX 0.88345 0.44674 0.43671 0.01002 23 4PY 0.83983 0.54936 0.29047 0.25889 24 4PZ 0.90113 0.45830 0.44283 0.01547 25 5PX -0.02204 -0.00931 -0.01273 0.00343 26 5PY 0.33228 0.22267 0.10961 0.11306 27 5PZ 0.17321 0.09214 0.08107 0.01107 28 4 C 1S 1.99817 0.99908 0.99909 0.00000 29 2S 0.74296 0.36964 0.37333 -0.00369 30 3S 0.48110 0.23628 0.24481 -0.00853 31 4PX 0.92098 0.45738 0.46360 -0.00622 32 4PY 0.77264 0.37769 0.39495 -0.01726 33 4PZ 0.91793 0.45582 0.46211 -0.00630 34 5PX 0.10083 0.05023 0.05059 -0.00036 35 5PY 0.28986 0.14030 0.14956 -0.00927 36 5PZ -0.01585 -0.01090 -0.00494 -0.00596 37 5 C 1S 1.99811 0.99905 0.99906 -0.00001 38 2S 0.74830 0.37521 0.37309 0.00212 39 3S 0.46190 0.23639 0.22550 0.01089 40 4PX 0.87284 0.43610 0.43673 -0.00063 41 4PY 0.79011 0.44043 0.34968 0.09075 42 4PZ 0.91959 0.46118 0.45840 0.00278 43 5PX 0.11249 0.05680 0.05569 0.00111 44 5PY 0.26757 0.14862 0.11895 0.02967 45 5PZ 0.04893 0.02476 0.02417 0.00060 46 6 N 1S 1.99871 0.99935 0.99936 -0.00001 47 2S 0.84095 0.42621 0.41474 0.01147 48 3S 0.78335 0.39437 0.38898 0.00539 49 4PX 0.91884 0.46197 0.45688 0.00509 50 4PY 0.99740 0.60391 0.39349 0.21042 51 4PZ 1.05398 0.52940 0.52458 0.00481 52 5PX -0.02859 -0.01625 -0.01234 -0.00391 53 5PY 0.39553 0.21979 0.17574 0.04406 54 5PZ 0.33647 0.16519 0.17128 -0.00609 55 7 H 1S 0.52544 0.25841 0.26702 -0.00861 56 2S 0.28188 0.12925 0.15263 -0.02339 57 8 H 1S 0.52811 0.26243 0.26568 -0.00325 58 2S 0.27562 0.13478 0.14084 -0.00605 59 9 H 1S 0.52594 0.26320 0.26274 0.00045 60 2S 0.29528 0.14823 0.14704 0.00119 61 10 H 1S 0.52594 0.26320 0.26274 0.00046 62 2S 0.29534 0.14827 0.14706 0.00121 63 11 H 1S 0.52811 0.26243 0.26568 -0.00326 64 2S 0.27560 0.13476 0.14084 -0.00608 65 12 Ag 1S 1.98675 0.99338 0.99338 0.00000 66 2S 0.64792 0.33971 0.30821 0.03151 67 3S 0.30318 0.15568 0.14751 0.00817 68 4PX 1.99774 0.99886 0.99888 -0.00002 69 4PY 1.99795 0.99898 0.99897 0.00001 70 4PZ 1.99962 0.99979 0.99983 -0.00004 71 5PX 0.01801 0.00902 0.00899 0.00003 72 5PY 0.04017 0.02631 0.01386 0.01245 73 5PZ 0.15109 0.07565 0.07544 0.00021 74 6PX 0.01271 0.00625 0.00646 -0.00021 75 6PY 0.00869 0.00331 0.00538 -0.00207 76 6PZ 0.04078 0.02812 0.01266 0.01546 77 7D 0 1.62256 0.81065 0.81192 -0.00127 78 7D+1 1.68697 0.84330 0.84366 -0.00036 79 7D-1 1.68899 0.84656 0.84243 0.00412 80 7D+2 1.69402 0.84676 0.84727 -0.00051 81 7D-2 1.69356 0.84649 0.84707 -0.00058 82 8D 0 0.29613 0.14807 0.14806 0.00002 83 8D+1 0.30055 0.15047 0.15009 0.00038 84 8D-1 0.29630 0.14781 0.14849 -0.00068 85 8D+2 0.30499 0.15280 0.15219 0.00061 86 8D-2 0.30540 0.15300 0.15240 0.00059 87 13 Ag 1S 1.98898 0.99449 0.99449 0.00000 88 2S 0.90159 0.45726 0.44433 0.01293 89 3S 0.45554 0.22430 0.23124 -0.00695 90 4PX 1.99769 0.99884 0.99885 0.00000 91 4PY 1.99769 0.99885 0.99885 0.00000 92 4PZ 1.99732 0.99868 0.99864 0.00004 93 5PX 0.01032 0.00519 0.00513 0.00005 94 5PY 0.01135 0.00592 0.00543 0.00048 95 5PZ 0.03375 0.02816 0.00559 0.02256 96 6PX -0.00135 -0.00063 -0.00072 0.00009 97 6PY 0.00070 0.00115 -0.00045 0.00160 98 6PZ 0.04177 0.05164 -0.00987 0.06150 99 7D 0 1.65459 0.82748 0.82711 0.00037 100 7D+1 1.67686 0.83812 0.83874 -0.00062 101 7D-1 1.67743 0.83843 0.83899 -0.00056 102 7D+2 1.68752 0.84366 0.84387 -0.00021 103 7D-2 1.68752 0.84366 0.84387 -0.00021 104 8D 0 0.30661 0.15353 0.15308 0.00045 105 8D+1 0.31249 0.15650 0.15598 0.00052 106 8D-1 0.31243 0.15646 0.15597 0.00049 107 8D+2 0.31238 0.15629 0.15608 0.00021 108 8D-2 0.31238 0.15629 0.15608 0.00021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.313383 0.525149 -0.117690 -0.006817 -0.151765 0.357165 2 C 0.525149 5.142951 0.433757 -0.056580 -0.006748 -0.067413 3 C -0.117690 0.433757 5.403803 0.433996 -0.117806 -0.010740 4 C -0.006817 -0.056580 0.433996 5.141852 0.525487 -0.067346 5 C -0.151765 -0.006748 -0.117806 0.525487 5.313862 0.358184 6 N 0.357165 -0.067413 -0.010740 -0.067346 0.358184 6.651964 7 H 0.003954 -0.019117 0.311890 -0.019091 0.003967 -0.000043 8 H 0.326621 -0.042298 0.006051 -0.001256 0.006151 -0.029735 9 H -0.019274 0.298640 -0.014227 0.006179 0.000373 0.003545 10 H 0.000377 0.006182 -0.014183 0.298582 -0.019365 0.003557 11 H 0.006170 -0.001257 0.006044 -0.042174 0.326471 -0.029596 12 Ag -0.014824 -0.002815 -0.000732 -0.002817 -0.014709 0.133333 13 Ag -0.004308 -0.001398 0.000661 -0.001391 -0.004277 -0.006236 7 8 9 10 11 12 1 C 0.003954 0.326621 -0.019274 0.000377 0.006170 -0.014824 2 C -0.019117 -0.042298 0.298640 0.006182 -0.001257 -0.002815 3 C 0.311890 0.006051 -0.014227 -0.014183 0.006044 -0.000732 4 C -0.019091 -0.001256 0.006179 0.298582 -0.042174 -0.002817 5 C 0.003967 0.006151 0.000373 -0.019365 0.326471 -0.014709 6 N -0.000043 -0.029735 0.003545 0.003557 -0.029596 0.133333 7 H 0.526040 -0.000080 -0.000300 -0.000301 -0.000080 0.000470 8 H -0.000080 0.530014 0.002396 0.000000 -0.000095 0.005095 9 H -0.000300 0.002396 0.542123 -0.000094 0.000000 0.001758 10 H -0.000301 0.000000 -0.000094 0.542272 0.002402 0.001751 11 H -0.000080 -0.000095 0.000000 0.002402 0.529903 0.005044 12 Ag 0.000470 0.005095 0.001758 0.001751 0.005044 18.740923 13 Ag 0.000007 0.000870 0.000099 0.000098 0.000879 0.241601 13 1 C -0.004308 2 C -0.001398 3 C 0.000661 4 C -0.001391 5 C -0.004277 6 N -0.006236 7 H 0.000007 8 H 0.000870 9 H 0.000099 10 H 0.000098 11 H 0.000879 12 Ag 0.241601 13 Ag 19.148952 Mulliken atomic charges: 1 1 C -0.218141 2 C -0.209054 3 C -0.320824 4 C -0.208623 5 C -0.219825 6 N -0.296639 7 H 0.192684 8 H 0.196266 9 H 0.178783 10 H 0.178721 11 H 0.196288 12 Ag -0.094078 13 Ag -0.375558 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021875 2 C -0.030270 3 C -0.128140 4 C -0.029902 5 C -0.023538 6 N -0.296639 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.094078 13 Ag -0.375558 Sum of Mulliken charges= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.200119 0.060454 -0.039461 0.011669 0.018882 -0.101018 2 C 0.060454 -0.010426 -0.108668 0.012144 0.011691 -0.016471 3 C -0.039461 -0.108668 0.731166 -0.108479 -0.039502 0.022636 4 C 0.011669 0.012144 -0.108479 -0.010899 0.060396 -0.016454 5 C 0.018882 0.011691 -0.039502 0.060396 0.200624 -0.101141 6 N -0.101018 -0.016471 0.022636 -0.016454 -0.101141 0.482519 7 H 0.000063 -0.001179 -0.002691 -0.001181 0.000063 0.000003 8 H -0.000382 -0.001741 0.000054 -0.000003 -0.000090 -0.000566 9 H -0.000821 0.001277 -0.000330 0.000053 0.000020 0.000026 10 H 0.000020 0.000053 -0.000333 0.001276 -0.000815 0.000026 11 H -0.000092 -0.000003 0.000054 -0.001742 -0.000362 -0.000572 12 Ag -0.008880 -0.003070 0.000840 -0.003072 -0.008826 0.001077 13 Ag -0.003692 -0.001300 0.000720 -0.001296 -0.003663 0.001161 7 8 9 10 11 12 1 C 0.000063 -0.000382 -0.000821 0.000020 -0.000092 -0.008880 2 C -0.001179 -0.001741 0.001277 0.000053 -0.000003 -0.003070 3 C -0.002691 0.000054 -0.000330 -0.000333 0.000054 0.000840 4 C -0.001181 -0.000003 0.000053 0.001276 -0.001742 -0.003072 5 C 0.000063 -0.000090 0.000020 -0.000815 -0.000362 -0.008826 6 N 0.000003 -0.000566 0.000026 0.000026 -0.000572 0.001077 7 H -0.027460 0.000002 0.000149 0.000149 0.000002 0.000073 8 H 0.000002 -0.009517 0.000226 0.000000 0.000004 0.001896 9 H 0.000149 0.000226 0.000628 0.000003 0.000000 0.000337 10 H 0.000149 0.000000 0.000003 0.000652 0.000226 0.000337 11 H 0.000002 0.000004 0.000000 0.000226 -0.009540 0.001882 12 Ag 0.000073 0.001896 0.000337 0.000337 0.001882 0.059240 13 Ag 0.000009 0.000812 0.000076 0.000075 0.000804 0.025993 13 1 C -0.003692 2 C -0.001300 3 C 0.000720 4 C -0.001296 5 C -0.003663 6 N 0.001161 7 H 0.000009 8 H 0.000812 9 H 0.000076 10 H 0.000075 11 H 0.000804 12 Ag 0.025993 13 Ag 0.073260 Mulliken atomic spin densities: 1 1 C 0.136861 2 C -0.057239 3 C 0.456005 4 C -0.057588 5 C 0.137278 6 N 0.271226 7 H -0.031997 8 H -0.009305 9 H 0.001644 10 H 0.001670 11 H -0.009339 12 Ag 0.067826 13 Ag 0.092959 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 3816.7385 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4433 Y= 0.4798 Z= 13.0571 Tot= 14.1544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.4493 YY= -86.8720 ZZ= -163.6192 XY= 0.4916 XZ= 13.7414 YZ= -4.2791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.5309 YY= 25.1081 ZZ= -51.6390 XY= 0.4916 XZ= 13.7414 YZ= -4.2791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -279.3125 YYY= 23.5562 ZZZ= 955.0970 XYY= -99.8780 XXY= 8.8172 XXZ= 186.8876 XZZ= -181.7578 YZZ= 26.7475 YYZ= 169.8167 XYZ= -4.6895 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -995.5121 YYYY= -151.7814 ZZZZ= -8728.6668 XXXY= 26.9365 XXXZ= 568.3228 YYYX= 24.8080 YYYZ= -137.8261 ZZZX= 1020.4809 ZZZY= -249.2369 XXYY= -211.3605 XXZZ= -1301.4733 YYZZ= -1085.9960 XXYZ= -53.6896 YYXZ= 181.0021 ZZXY= 28.5320 N-N= 4.609642425712D+02 E-N=-2.137524370056D+03 KE= 3.546103063562D+02 Orbital energies and kinetic energies (alpha): 1 2 36 O -0.14286 3.44555 37 O -0.13341 2.59909 38 O -0.12888 1.15371 39 O -0.11100 2.56051 40 O -0.04437 0.48016 41 O 0.04156 1.34787 42 V 0.07209 0.58388 43 V 0.10031 0.13639 44 V 0.10266 0.13950 45 V 0.12783 1.27320 46 V 0.13674 0.22367 Orbital energies and kinetic energies (beta): 1 2 36 O -0.14252 3.46203 37 O -0.11804 1.12595 38 O -0.11192 1.82719 39 O -0.10585 2.23183 40 O -0.04230 0.48421 41 V 0.07450 0.40194 42 V 0.10034 0.13385 43 V 0.10178 0.17407 44 V 0.11954 1.36251 45 V 0.13177 1.16765 46 V 0.13754 0.31455 Total kinetic energy from orbitals= 3.546103063562D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01440 16.19116 5.77741 5.40079 2 C(13) -0.01644 -18.47790 -6.59337 -6.16356 3 C(13) 0.06053 68.05032 24.28204 22.69914 4 C(13) -0.01648 -18.52612 -6.61058 -6.17965 5 C(13) 0.01445 16.24949 5.79822 5.42025 6 N(14) 0.09260 29.91883 10.67578 9.97985 7 H(1) -0.00713 -31.87992 -11.37555 -10.63400 8 H(1) -0.00274 -12.25448 -4.37270 -4.08766 9 H(1) 0.00034 1.53293 0.54699 0.51133 10 H(1) 0.00035 1.55928 0.55639 0.52012 11 H(1) -0.00275 -12.27636 -4.38051 -4.09495 12 Ag(107 0.00001 -0.00096 -0.00034 -0.00032 13 Ag(107 0.00000 -0.00055 -0.00020 -0.00018 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.079512 0.161274 -0.081762 2 Atom 0.010293 -0.027323 0.017029 3 Atom -0.242755 0.457588 -0.214833 4 Atom 0.010173 -0.027675 0.017502 5 Atom -0.079539 0.161481 -0.081942 6 Atom -0.357256 0.712255 -0.354999 7 Atom -0.031370 -0.000497 0.031867 8 Atom 0.010764 -0.004950 -0.005814 9 Atom 0.003298 -0.004223 0.000925 10 Atom 0.003347 -0.004224 0.000877 11 Atom 0.009980 -0.004932 -0.005049 12 Atom -0.004550 -0.001816 0.006366 13 Atom -0.000937 -0.000452 0.001388 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.031219 0.000497 0.029100 2 Atom 0.000189 0.003855 0.001884 3 Atom 0.000827 0.000373 0.102052 4 Atom 0.000020 -0.003602 0.001832 5 Atom -0.030921 -0.000690 0.030303 6 Atom -0.003800 0.000209 -0.101934 7 Atom -0.000156 0.001214 -0.005596 8 Atom -0.002142 0.009959 -0.000610 9 Atom -0.000186 -0.000856 -0.000511 10 Atom 0.000192 0.000748 -0.000518 11 Atom 0.002160 -0.010580 -0.000718 12 Atom -0.000205 0.000260 -0.008217 13 Atom -0.000005 0.000053 -0.000143 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0876 -11.751 -4.193 -3.920 0.5975 -0.1667 0.7843 1 C(13) Bbb -0.0810 -10.874 -3.880 -3.627 0.7922 -0.0288 -0.6096 Bcc 0.1686 22.624 8.073 7.547 0.1242 0.9856 0.1148 Baa -0.0274 -3.677 -1.312 -1.227 -0.0007 0.9991 -0.0423 2 C(13) Bbb 0.0086 1.148 0.409 0.383 0.9116 -0.0168 -0.4108 Bcc 0.0189 2.530 0.903 0.844 0.4112 0.0389 0.9107 Baa -0.2428 -32.576 -11.624 -10.866 0.9998 0.0016 -0.0193 3 C(13) Bbb -0.2300 -30.860 -11.012 -10.294 0.0193 -0.1468 0.9890 Bcc 0.4727 63.437 22.636 21.160 0.0012 0.9892 0.1468 Baa -0.0277 -3.724 -1.329 -1.242 -0.0044 0.9992 -0.0408 4 C(13) Bbb 0.0087 1.169 0.417 0.390 0.9266 0.0194 0.3757 Bcc 0.0190 2.555 0.912 0.852 -0.3761 0.0362 0.9259 Baa -0.0878 -11.778 -4.203 -3.929 -0.5644 -0.1683 0.8082 5 C(13) Bbb -0.0812 -10.901 -3.890 -3.636 0.8163 0.0320 0.5767 Bcc 0.1690 22.679 8.093 7.565 -0.1229 0.9852 0.1193 Baa -0.3647 -14.064 -5.018 -4.691 0.0203 0.0943 0.9953 6 N(14) Bbb -0.3573 -13.779 -4.917 -4.596 0.9998 0.0016 -0.0205 Bcc 0.7219 27.843 9.935 9.287 -0.0035 0.9955 -0.0942 Baa -0.0314 -16.750 -5.977 -5.587 0.9998 0.0016 -0.0191 7 H(1) Bbb -0.0014 -0.767 -0.274 -0.256 0.0016 0.9862 0.1657 Bcc 0.0328 17.517 6.250 5.843 0.0191 -0.1657 0.9860 Baa -0.0105 -5.605 -2.000 -1.870 -0.4286 -0.0663 0.9011 8 H(1) Bbb -0.0052 -2.753 -0.982 -0.918 0.0677 0.9922 0.1051 Bcc 0.0157 8.359 2.983 2.788 0.9010 -0.1061 0.4207 Baa -0.0043 -2.285 -0.815 -0.762 0.0361 0.9940 0.1034 9 H(1) Bbb 0.0007 0.378 0.135 0.126 0.3049 -0.1095 0.9461 Bcc 0.0036 1.907 0.681 0.636 0.9517 -0.0026 -0.3070 Baa -0.0043 -2.286 -0.816 -0.763 -0.0353 0.9939 0.1048 10 H(1) Bbb 0.0007 0.389 0.139 0.130 -0.2654 -0.1104 0.9578 Bcc 0.0036 1.897 0.677 0.633 0.9635 0.0060 0.2677 Baa -0.0105 -5.621 -2.006 -1.875 0.4628 -0.0652 0.8841 11 H(1) Bbb -0.0052 -2.750 -0.981 -0.917 -0.0662 0.9920 0.1078 Bcc 0.0157 8.371 2.987 2.792 0.8840 0.1084 -0.4548 Baa -0.0069 0.150 0.053 0.050 0.0158 0.8503 0.5261 12 Ag(107 Bbb -0.0046 0.099 0.035 0.033 0.9997 -0.0026 -0.0258 Bcc 0.0115 -0.249 -0.089 -0.083 0.0206 -0.5264 0.8500 Baa -0.0009 0.020 0.007 0.007 0.9997 0.0026 -0.0227 13 Ag(107 Bbb -0.0005 0.010 0.004 0.003 -0.0008 0.9970 0.0771 Bcc 0.0014 -0.030 -0.011 -0.010 0.0229 -0.0771 0.9968 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 09:16:10 2008, MaxMem= 6291456 cpu: 0.7 (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= 1570 LenP2D= 7811. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jun 3 09:16:13 2008, MaxMem= 6291456 cpu: 3.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 09:16:13 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jun 3 09:16:45 2008, MaxMem= 6291456 cpu: 31.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-2.14154334D+00 1.88754955D-01 5.13705564D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000259 -0.000000249 0.000003327 2 6 0.000003530 -0.000001221 0.000003239 3 6 0.000005534 -0.000001416 -0.000000221 4 6 0.000003388 -0.000000550 -0.000003399 5 6 -0.000000392 0.000000400 -0.000003121 6 7 -0.000002401 0.000000600 0.000000226 7 1 0.000008505 -0.000002168 -0.000000385 8 1 -0.000001815 -0.000000101 0.000005947 9 1 0.000004953 -0.000001842 0.000005803 10 1 0.000004725 -0.000000641 -0.000006099 11 1 -0.000002039 0.000001057 -0.000005524 12 47 -0.000008255 0.000002130 0.000000106 13 47 -0.000015473 0.000004001 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015473 RMS 0.000004264 Leave Link 716 at Tue Jun 3 09:16:45 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000018 RMS 0.000000003 Search for a local minimum. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01631 0.01642 0.01758 0.01787 0.01815 Eigenvalues --- 0.01912 0.01912 0.01964 0.02015 0.02129 Eigenvalues --- 0.03608 0.09870 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.21994 0.21997 0.23569 Eigenvalues --- 0.23657 0.24065 0.34796 0.34797 0.35027 Eigenvalues --- 0.35030 0.35195 0.38187 0.39132 0.43383 Eigenvalues --- 0.43708 0.45980 0.475441000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R2 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R3 2.05631 0.00000 0.00000 0.00000 0.00000 2.05631 R4 2.71114 0.00000 0.00000 0.00000 0.00000 2.71114 R5 2.06006 0.00000 0.00000 0.00000 0.00000 2.06006 R6 2.71108 0.00000 0.00000 0.00000 0.00000 2.71108 R7 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 R8 2.62436 0.00000 0.00000 0.00000 0.00000 2.62436 R9 2.06008 0.00000 0.00000 0.00000 0.00000 2.06008 R10 2.65221 0.00000 0.00000 0.00000 0.00000 2.65221 R11 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R12 4.18023 0.00000 0.00000 0.00000 0.00000 4.18023 R13 9.24038 0.00000 0.00000 0.00000 0.00000 9.24038 R14 5.06577 0.00000 0.00000 0.00000 0.00000 5.06577 A1 2.15726 0.00000 0.00000 0.00000 0.00000 2.15726 A2 2.11225 0.00000 0.00000 0.00000 0.00000 2.11225 A3 2.01367 0.00000 0.00000 0.00000 0.00000 2.01367 A4 2.10469 0.00000 0.00000 0.00000 0.00000 2.10469 A5 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A6 2.10596 0.00000 0.00000 0.00000 0.00000 2.10596 A7 2.02767 0.00000 0.00000 0.00000 0.00000 2.02767 A8 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A9 2.12776 0.00000 0.00000 0.00000 0.00000 2.12776 A10 2.10495 0.00000 0.00000 0.00000 0.00000 2.10495 A11 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A12 2.07254 0.00000 0.00000 0.00000 0.00000 2.07254 A13 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A14 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A15 2.01381 0.00000 0.00000 0.00000 0.00000 2.01381 A16 2.01385 0.00000 0.00000 0.00000 0.00000 2.01385 A17 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A18 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A19 2.11685 0.00000 0.00000 0.00000 0.00000 2.11685 A20 2.12289 0.00000 0.00000 0.00000 0.00000 2.12289 D1 0.00427 0.00000 0.00000 0.00000 0.00000 0.00427 D2 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D3 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D4 -0.00871 0.00000 0.00000 0.00000 0.00000 -0.00871 D5 -0.03669 0.00000 0.00000 0.00000 0.00000 -0.03669 D6 2.80167 0.00000 0.00000 0.00000 0.00000 2.80167 D7 2.84606 0.00000 0.00000 0.00000 0.00000 2.84606 D8 3.10933 0.00000 0.00000 0.00000 0.00000 3.10933 D9 -0.33550 0.00000 0.00000 0.00000 0.00000 -0.33550 D10 -0.29112 0.00000 0.00000 0.00000 0.00000 -0.29112 D11 0.02894 0.00000 0.00000 0.00000 0.00000 0.02894 D12 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D13 -3.10418 0.00000 0.00000 0.00000 0.00000 -3.10418 D14 0.02323 0.00000 0.00000 0.00000 0.00000 0.02323 D15 -0.02885 0.00000 0.00000 0.00000 0.00000 -0.02885 D16 3.10409 0.00000 0.00000 0.00000 0.00000 3.10409 D17 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D18 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D19 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D20 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D21 -3.13755 0.00000 0.00000 0.00000 0.00000 -3.13755 D22 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D23 0.03677 0.00000 0.00000 0.00000 0.00000 0.03677 D24 -2.80040 0.00000 0.00000 0.00000 0.00000 -2.80040 D25 -2.84484 0.00000 0.00000 0.00000 0.00000 -2.84484 D26 -3.10898 0.00000 0.00000 0.00000 0.00000 -3.10898 D27 0.33704 0.00000 0.00000 0.00000 0.00000 0.33704 D28 0.29260 0.00000 0.00000 0.00000 0.00000 0.29260 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-1.439259D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3887 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4036 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4347 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0901 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4346 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0867 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3887 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0901 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4035 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0881 -DE/DX = 0.0 ! ! R12 R(6,12) 2.2121 -DE/DX = 0.0 ! ! R13 R(6,13) 4.8898 -DE/DX = 0.0 ! ! R14 R(12,13) 2.6807 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.6017 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.0233 -DE/DX = 0.0 ! ! A3 A(6,1,8) 115.3745 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5901 -DE/DX = 0.0 ! ! A5 A(1,2,9) 118.7453 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.6629 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.1771 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.9062 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.9115 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.6457 -DE/DX = 0.0 ! ! A12 A(5,4,10) 118.7477 -DE/DX = 0.0 ! ! A13 A(4,5,6) 123.585 -DE/DX = 0.0 ! ! A14 A(4,5,11) 121.0319 -DE/DX = 0.0 ! ! A15 A(6,5,11) 115.3828 -DE/DX = 0.0 ! ! A16 A(1,6,5) 115.3852 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.9261 -DE/DX = 0.0 ! ! A18 A(1,6,13) 121.2334 -DE/DX = 0.0 ! ! A19 A(5,6,12) 121.2867 -DE/DX = 0.0 ! ! A20 A(5,6,13) 121.6328 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2444 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7679 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9775 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4989 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -2.1019 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 160.5241 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) 163.067 -DE/DX = 0.0 ! ! D8 D(8,1,6,5) 178.1512 -DE/DX = 0.0 ! ! D9 D(8,1,6,12) -19.2228 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -16.6799 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 1.6579 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -179.1547 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -177.8564 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) 1.331 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.6531 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 177.8511 -DE/DX = 0.0 ! ! D17 D(7,3,4,5) 179.1595 -DE/DX = 0.0 ! ! D18 D(7,3,4,10) -1.3363 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.2547 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 179.9963 -DE/DX = 0.0 ! ! D21 D(10,4,5,6) -179.7682 -DE/DX = 0.0 ! ! D22 D(10,4,5,11) 0.4828 -DE/DX = 0.0 ! ! D23 D(4,5,6,1) 2.1069 -DE/DX = 0.0 ! ! D24 D(4,5,6,12) -160.4509 -DE/DX = 0.0 ! ! D25 D(4,5,6,13) -162.9973 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -178.1312 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 19.311 -DE/DX = 0.0 ! ! D28 D(11,5,6,13) 16.7647 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 0 0.000 Angstoms. Leave Link 103 at Tue Jun 3 09:16:46 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006953 0.159755 0.006620 2 6 0 0.001756 -0.027313 1.382611 3 6 0 1.233862 -0.146220 2.107916 4 6 0 2.436973 -0.023429 1.336140 5 6 0 2.379016 0.163655 -0.038730 6 7 0 1.178640 0.239995 -0.761950 7 1 0 1.254583 -0.306462 3.182550 8 1 0 -0.923323 0.250461 -0.550543 9 1 0 -0.955705 -0.074156 1.901718 10 1 0 3.413555 -0.067139 1.818628 11 1 0 3.287096 0.257704 -0.630822 12 47 0 1.130405 -0.100390 -2.947155 13 47 0 1.069613 -0.326459 -5.617603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388659 0.000000 3 C 2.452421 1.434674 0.000000 4 C 2.775999 2.435663 1.434640 0.000000 5 C 2.372499 2.776337 2.452649 1.388750 0.000000 6 N 1.403563 2.460824 2.896263 2.460645 1.403488 7 H 3.443903 2.210719 1.086714 2.210743 3.444126 8 H 1.088151 2.161022 3.446477 3.863441 3.342893 9 H 2.138416 1.090137 2.200435 3.439872 3.865522 10 H 3.865202 3.439778 2.200228 1.090146 2.138531 11 H 3.342943 3.863756 3.446681 2.161177 1.088130 12 Ag 3.170900 4.475049 5.056337 4.478801 3.176112 13 Ag 5.744349 7.087511 7.729367 7.093380 5.751398 6 7 8 9 10 6 N 0.000000 7 H 3.982897 0.000000 8 H 2.112593 4.357685 0.000000 9 H 3.427718 2.565126 2.473866 0.000000 10 H 3.427617 2.564902 4.952005 4.370056 0.000000 11 H 2.112604 4.357889 4.211191 4.952298 2.474130 12 Ag 2.212082 6.134425 3.175632 5.278647 5.284559 13 Ag 4.889798 8.802120 5.475375 7.791391 7.801208 11 12 13 11 H 0.000000 12 Ag 3.185114 0.000000 13 Ag 5.488758 2.680690 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag2N(1-,2) Framework group C1[X(C5H5Ag2N)] Deg. of freedom 33 Full point group C1 Rotational constants (GHZ): 5.5255495 0.2670483 0.2556478 Leave Link 202 at Tue Jun 3 09:16:46 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.19023 -10.07940 -10.07937 -10.06049 -10.06045 Alpha occ. eigenvalues -- -10.04893 -3.43936 -3.42406 -2.07895 -2.07772 Alpha occ. eigenvalues -- -2.07645 -2.06448 -2.06073 -2.06062 -0.78041 Alpha occ. eigenvalues -- -0.64762 -0.61803 -0.49087 -0.47668 -0.38396 Alpha occ. eigenvalues -- -0.33493 -0.32581 -0.29168 -0.27053 -0.25216 Alpha occ. eigenvalues -- -0.21561 -0.20672 -0.17836 -0.17482 -0.16492 Alpha occ. eigenvalues -- -0.16490 -0.15471 -0.15077 -0.14771 -0.14770 Alpha occ. eigenvalues -- -0.14286 -0.13341 -0.12888 -0.11100 -0.04437 Alpha occ. eigenvalues -- 0.04156 Alpha virt. eigenvalues -- 0.07209 0.10031 0.10266 0.12783 0.13674 Alpha virt. eigenvalues -- 0.14130 0.14411 0.15347 0.21137 0.21656 Alpha virt. eigenvalues -- 0.23124 0.24835 0.25382 0.26569 0.26941 Alpha virt. eigenvalues -- 0.28295 0.28917 0.30920 0.34074 0.35595 Alpha virt. eigenvalues -- 0.36749 0.38197 0.40877 0.42779 0.44971 Alpha virt. eigenvalues -- 0.47033 0.48507 0.49922 0.50687 0.50807 Alpha virt. eigenvalues -- 0.51812 0.55108 0.55351 0.56537 0.57733 Alpha virt. eigenvalues -- 0.61444 0.63824 0.70262 0.70456 0.70710 Alpha virt. eigenvalues -- 0.71289 0.73192 0.75263 0.77396 0.78773 Alpha virt. eigenvalues -- 0.79113 0.79334 0.83625 0.84716 0.86274 Alpha virt. eigenvalues -- 0.90083 0.96716 1.01475 1.01798 1.14208 Alpha virt. eigenvalues -- 1.19264 1.20771 1.23734 1.25744 1.28590 Alpha virt. eigenvalues -- 1.32184 1.35170 1.46963 1.52798 1.66593 Alpha virt. eigenvalues -- 1.86092 2.42684 Beta occ. eigenvalues -- -14.18380 -10.07738 -10.07736 -10.06115 -10.06111 Beta occ. eigenvalues -- -10.04289 -3.43905 -3.42400 -2.07868 -2.07753 Beta occ. eigenvalues -- -2.07610 -2.06440 -2.06070 -2.06058 -0.77042 Beta occ. eigenvalues -- -0.63900 -0.61387 -0.48040 -0.47470 -0.38107 Beta occ. eigenvalues -- -0.33185 -0.32247 -0.29071 -0.26642 -0.23399 Beta occ. eigenvalues -- -0.21329 -0.20407 -0.17561 -0.17449 -0.16446 Beta occ. eigenvalues -- -0.16441 -0.15279 -0.14759 -0.14758 -0.14448 Beta occ. eigenvalues -- -0.14252 -0.11804 -0.11192 -0.10585 -0.04230 Beta virt. eigenvalues -- 0.07450 0.10034 0.10178 0.11954 0.13177 Beta virt. eigenvalues -- 0.13754 0.14310 0.14513 0.15399 0.21169 Beta virt. eigenvalues -- 0.21753 0.23230 0.25466 0.26590 0.27081 Beta virt. eigenvalues -- 0.27680 0.28407 0.28987 0.31274 0.34183 Beta virt. eigenvalues -- 0.35714 0.37023 0.38418 0.41133 0.42892 Beta virt. eigenvalues -- 0.45707 0.47232 0.48766 0.50325 0.51065 Beta virt. eigenvalues -- 0.51854 0.52463 0.55411 0.55667 0.56648 Beta virt. eigenvalues -- 0.58731 0.61895 0.64088 0.70550 0.70726 Beta virt. eigenvalues -- 0.70945 0.71472 0.73306 0.75608 0.77583 Beta virt. eigenvalues -- 0.78910 0.79192 0.79712 0.84855 0.84935 Beta virt. eigenvalues -- 0.86395 0.90337 0.96930 1.01866 1.02089 Beta virt. eigenvalues -- 1.14425 1.19923 1.20797 1.24106 1.26008 Beta virt. eigenvalues -- 1.28764 1.32192 1.35257 1.47309 1.52841 Beta virt. eigenvalues -- 1.66711 1.86886 2.42833 Alpha Molecular Orbital Coefficients 36 37 38 39 40 O O O O O EIGENVALUES -- -0.14286 -0.13341 -0.12888 -0.11100 -0.04437 1 1 C 1S -0.00503 -0.00261 -0.00036 -0.01653 -0.00315 2 2S 0.01256 0.00687 0.00166 0.04097 0.00648 3 3S 0.03965 0.00817 -0.00576 0.05000 0.00041 4 4PX 0.01772 0.00885 0.00884 0.04810 0.03200 5 4PY 0.03555 -0.10190 0.37114 0.02129 0.02084 6 4PZ -0.01835 -0.03372 0.05187 -0.11578 -0.01703 7 5PX 0.00605 0.00139 0.00172 -0.01429 -0.02310 8 5PY 0.01590 -0.04906 0.14800 -0.00312 0.00622 9 5PZ -0.00716 0.00174 0.01203 0.00586 0.00585 10 2 C 1S 0.00225 0.00274 -0.00060 0.01392 0.00426 11 2S -0.00467 -0.00641 0.00090 -0.03243 -0.00947 12 3S -0.01196 -0.01695 0.00457 -0.07027 -0.02518 13 4PX -0.00527 0.00208 0.01157 -0.00028 -0.00118 14 4PY 0.02513 0.13855 0.33726 -0.02187 -0.00212 15 4PZ 0.01549 0.04012 0.04502 0.11413 0.02608 16 5PX -0.00580 0.00392 0.00539 0.01861 0.01909 17 5PY 0.00933 0.05402 0.14516 -0.00448 0.00086 18 5PZ 0.00433 0.01546 0.01093 0.03795 0.02781 19 3 C 1S -0.00001 0.00022 0.00000 -0.00113 0.00210 20 2S 0.00003 -0.00038 0.00001 0.00349 -0.00324 21 3S 0.00007 -0.00575 0.00003 -0.02188 -0.04334 22 4PX 0.00289 0.00031 -0.00307 -0.00070 0.00005 23 4PY -0.00005 0.28740 -0.00093 -0.01150 -0.02459 24 4PZ -0.00016 0.03940 -0.00009 -0.03191 -0.00134 25 5PX -0.00443 0.00012 -0.00814 -0.00029 -0.00027 26 5PY -0.00004 0.12231 -0.00042 -0.00797 -0.01658 27 5PZ 0.00009 0.01615 0.00009 -0.01592 -0.02045 28 4 C 1S -0.00222 0.00275 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1S 1.99817 0.99908 0.99909 0.00000 11 2S 0.74292 0.36962 0.37330 -0.00368 12 3S 0.48130 0.23639 0.24490 -0.00851 13 4PX 0.92095 0.45724 0.46371 -0.00647 14 4PY 0.77268 0.37781 0.39487 -0.01706 15 4PZ 0.91801 0.45599 0.46202 -0.00603 16 5PX 0.09349 0.04652 0.04696 -0.00044 17 5PY 0.29003 0.14043 0.14960 -0.00917 18 5PZ -0.00849 -0.00718 -0.00131 -0.00587 19 3 C 1S 1.99810 0.99904 0.99906 -0.00003 20 2S 0.72918 0.36999 0.35920 0.01079 21 3S 0.48568 0.25949 0.22619 0.03329 22 4PX 0.88345 0.44674 0.43671 0.01002 23 4PY 0.83983 0.54936 0.29047 0.25889 24 4PZ 0.90113 0.45830 0.44283 0.01547 25 5PX -0.02204 -0.00931 -0.01273 0.00343 26 5PY 0.33228 0.22267 0.10961 0.11306 27 5PZ 0.17321 0.09214 0.08107 0.01107 28 4 C 1S 1.99817 0.99908 0.99909 0.00000 29 2S 0.74296 0.36964 0.37333 -0.00369 30 3S 0.48110 0.23628 0.24481 -0.00853 31 4PX 0.92098 0.45738 0.46360 -0.00622 32 4PY 0.77264 0.37769 0.39495 -0.01726 33 4PZ 0.91793 0.45582 0.46211 -0.00630 34 5PX 0.10083 0.05023 0.05059 -0.00036 35 5PY 0.28986 0.14030 0.14956 -0.00927 36 5PZ -0.01585 -0.01090 -0.00494 -0.00596 37 5 C 1S 1.99811 0.99905 0.99906 -0.00001 38 2S 0.74830 0.37521 0.37309 0.00212 39 3S 0.46190 0.23639 0.22550 0.01089 40 4PX 0.87284 0.43610 0.43673 -0.00063 41 4PY 0.79011 0.44043 0.34968 0.09075 42 4PZ 0.91959 0.46118 0.45840 0.00278 43 5PX 0.11249 0.05680 0.05569 0.00111 44 5PY 0.26757 0.14862 0.11895 0.02967 45 5PZ 0.04893 0.02476 0.02417 0.00060 46 6 N 1S 1.99871 0.99935 0.99936 -0.00001 47 2S 0.84095 0.42621 0.41474 0.01147 48 3S 0.78335 0.39437 0.38898 0.00539 49 4PX 0.91884 0.46197 0.45688 0.00509 50 4PY 0.99740 0.60391 0.39349 0.21042 51 4PZ 1.05398 0.52940 0.52458 0.00481 52 5PX -0.02859 -0.01625 -0.01234 -0.00391 53 5PY 0.39553 0.21979 0.17574 0.04406 54 5PZ 0.33647 0.16519 0.17128 -0.00609 55 7 H 1S 0.52544 0.25841 0.26702 -0.00861 56 2S 0.28188 0.12925 0.15263 -0.02339 57 8 H 1S 0.52811 0.26243 0.26568 -0.00325 58 2S 0.27562 0.13478 0.14084 -0.00605 59 9 H 1S 0.52594 0.26320 0.26274 0.00045 60 2S 0.29528 0.14823 0.14704 0.00119 61 10 H 1S 0.52594 0.26320 0.26274 0.00046 62 2S 0.29534 0.14827 0.14706 0.00121 63 11 H 1S 0.52811 0.26243 0.26568 -0.00326 64 2S 0.27560 0.13476 0.14084 -0.00608 65 12 Ag 1S 1.98675 0.99338 0.99338 0.00000 66 2S 0.64792 0.33971 0.30821 0.03151 67 3S 0.30318 0.15568 0.14751 0.00817 68 4PX 1.99774 0.99886 0.99888 -0.00002 69 4PY 1.99795 0.99898 0.99897 0.00001 70 4PZ 1.99962 0.99979 0.99983 -0.00004 71 5PX 0.01801 0.00902 0.00899 0.00003 72 5PY 0.04017 0.02631 0.01386 0.01245 73 5PZ 0.15109 0.07565 0.07544 0.00021 74 6PX 0.01271 0.00625 0.00646 -0.00021 75 6PY 0.00869 0.00331 0.00538 -0.00207 76 6PZ 0.04078 0.02812 0.01266 0.01546 77 7D 0 1.62256 0.81065 0.81192 -0.00127 78 7D+1 1.68697 0.84330 0.84366 -0.00036 79 7D-1 1.68899 0.84656 0.84243 0.00412 80 7D+2 1.69402 0.84676 0.84727 -0.00051 81 7D-2 1.69356 0.84649 0.84707 -0.00058 82 8D 0 0.29613 0.14807 0.14806 0.00002 83 8D+1 0.30055 0.15047 0.15009 0.00038 84 8D-1 0.29630 0.14781 0.14849 -0.00068 85 8D+2 0.30499 0.15280 0.15219 0.00061 86 8D-2 0.30540 0.15300 0.15240 0.00059 87 13 Ag 1S 1.98898 0.99449 0.99449 0.00000 88 2S 0.90159 0.45726 0.44433 0.01293 89 3S 0.45554 0.22430 0.23124 -0.00695 90 4PX 1.99769 0.99884 0.99885 0.00000 91 4PY 1.99769 0.99885 0.99885 0.00000 92 4PZ 1.99732 0.99868 0.99864 0.00004 93 5PX 0.01032 0.00519 0.00513 0.00005 94 5PY 0.01135 0.00592 0.00543 0.00048 95 5PZ 0.03375 0.02816 0.00559 0.02256 96 6PX -0.00135 -0.00063 -0.00072 0.00009 97 6PY 0.00070 0.00115 -0.00045 0.00160 98 6PZ 0.04177 0.05164 -0.00987 0.06150 99 7D 0 1.65459 0.82748 0.82711 0.00037 100 7D+1 1.67686 0.83812 0.83874 -0.00062 101 7D-1 1.67743 0.83843 0.83899 -0.00056 102 7D+2 1.68752 0.84366 0.84387 -0.00021 103 7D-2 1.68752 0.84366 0.84387 -0.00021 104 8D 0 0.30661 0.15353 0.15308 0.00045 105 8D+1 0.31249 0.15650 0.15598 0.00052 106 8D-1 0.31243 0.15646 0.15597 0.00049 107 8D+2 0.31238 0.15629 0.15608 0.00021 108 8D-2 0.31238 0.15629 0.15608 0.00021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.313383 0.525149 -0.117690 -0.006817 -0.151765 0.357165 2 C 0.525149 5.142951 0.433757 -0.056580 -0.006748 -0.067413 3 C -0.117690 0.433757 5.403803 0.433996 -0.117806 -0.010740 4 C -0.006817 -0.056580 0.433996 5.141852 0.525487 -0.067346 5 C -0.151765 -0.006748 -0.117806 0.525487 5.313862 0.358184 6 N 0.357165 -0.067413 -0.010740 -0.067346 0.358184 6.651964 7 H 0.003954 -0.019117 0.311890 -0.019091 0.003967 -0.000043 8 H 0.326621 -0.042298 0.006051 -0.001256 0.006151 -0.029735 9 H -0.019274 0.298640 -0.014227 0.006179 0.000373 0.003545 10 H 0.000377 0.006182 -0.014183 0.298582 -0.019365 0.003557 11 H 0.006170 -0.001257 0.006044 -0.042174 0.326471 -0.029596 12 Ag -0.014824 -0.002815 -0.000732 -0.002817 -0.014709 0.133333 13 Ag -0.004308 -0.001398 0.000661 -0.001391 -0.004277 -0.006236 7 8 9 10 11 12 1 C 0.003954 0.326621 -0.019274 0.000377 0.006170 -0.014824 2 C -0.019117 -0.042298 0.298640 0.006182 -0.001257 -0.002815 3 C 0.311890 0.006051 -0.014227 -0.014183 0.006044 -0.000732 4 C -0.019091 -0.001256 0.006179 0.298582 -0.042174 -0.002817 5 C 0.003967 0.006151 0.000373 -0.019365 0.326471 -0.014709 6 N -0.000043 -0.029735 0.003545 0.003557 -0.029596 0.133333 7 H 0.526040 -0.000080 -0.000300 -0.000301 -0.000080 0.000470 8 H -0.000080 0.530014 0.002396 0.000000 -0.000095 0.005095 9 H -0.000300 0.002396 0.542123 -0.000094 0.000000 0.001758 10 H -0.000301 0.000000 -0.000094 0.542272 0.002402 0.001751 11 H -0.000080 -0.000095 0.000000 0.002402 0.529903 0.005044 12 Ag 0.000470 0.005095 0.001758 0.001751 0.005044 18.740923 13 Ag 0.000007 0.000870 0.000099 0.000098 0.000879 0.241601 13 1 C -0.004308 2 C -0.001398 3 C 0.000661 4 C -0.001391 5 C -0.004277 6 N -0.006236 7 H 0.000007 8 H 0.000870 9 H 0.000099 10 H 0.000098 11 H 0.000879 12 Ag 0.241601 13 Ag 19.148952 Mulliken atomic charges: 1 1 C -0.218141 2 C -0.209054 3 C -0.320824 4 C -0.208623 5 C -0.219825 6 N -0.296639 7 H 0.192684 8 H 0.196266 9 H 0.178783 10 H 0.178721 11 H 0.196288 12 Ag -0.094078 13 Ag -0.375558 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021875 2 C -0.030270 3 C -0.128140 4 C -0.029902 5 C -0.023538 6 N -0.296639 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.094078 13 Ag -0.375558 Sum of Mulliken charges= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.200119 0.060454 -0.039461 0.011669 0.018882 -0.101018 2 C 0.060454 -0.010426 -0.108668 0.012144 0.011691 -0.016471 3 C -0.039461 -0.108668 0.731166 -0.108479 -0.039502 0.022636 4 C 0.011669 0.012144 -0.108479 -0.010899 0.060396 -0.016454 5 C 0.018882 0.011691 -0.039502 0.060396 0.200624 -0.101141 6 N -0.101018 -0.016471 0.022636 -0.016454 -0.101141 0.482519 7 H 0.000063 -0.001179 -0.002691 -0.001181 0.000063 0.000003 8 H -0.000382 -0.001741 0.000054 -0.000003 -0.000090 -0.000566 9 H -0.000821 0.001277 -0.000330 0.000053 0.000020 0.000026 10 H 0.000020 0.000053 -0.000333 0.001276 -0.000815 0.000026 11 H -0.000092 -0.000003 0.000054 -0.001742 -0.000362 -0.000572 12 Ag -0.008880 -0.003070 0.000840 -0.003072 -0.008826 0.001077 13 Ag -0.003692 -0.001300 0.000720 -0.001296 -0.003663 0.001161 7 8 9 10 11 12 1 C 0.000063 -0.000382 -0.000821 0.000020 -0.000092 -0.008880 2 C -0.001179 -0.001741 0.001277 0.000053 -0.000003 -0.003070 3 C -0.002691 0.000054 -0.000330 -0.000333 0.000054 0.000840 4 C -0.001181 -0.000003 0.000053 0.001276 -0.001742 -0.003072 5 C 0.000063 -0.000090 0.000020 -0.000815 -0.000362 -0.008826 6 N 0.000003 -0.000566 0.000026 0.000026 -0.000572 0.001077 7 H -0.027460 0.000002 0.000149 0.000149 0.000002 0.000073 8 H 0.000002 -0.009517 0.000226 0.000000 0.000004 0.001896 9 H 0.000149 0.000226 0.000628 0.000003 0.000000 0.000337 10 H 0.000149 0.000000 0.000003 0.000652 0.000226 0.000337 11 H 0.000002 0.000004 0.000000 0.000226 -0.009540 0.001882 12 Ag 0.000073 0.001896 0.000337 0.000337 0.001882 0.059240 13 Ag 0.000009 0.000812 0.000076 0.000075 0.000804 0.025993 13 1 C -0.003692 2 C -0.001300 3 C 0.000720 4 C -0.001296 5 C -0.003663 6 N 0.001161 7 H 0.000009 8 H 0.000812 9 H 0.000076 10 H 0.000075 11 H 0.000804 12 Ag 0.025993 13 Ag 0.073260 Mulliken atomic spin densities: 1 1 C 0.136861 2 C -0.057239 3 C 0.456005 4 C -0.057588 5 C 0.137278 6 N 0.271226 7 H -0.031997 8 H -0.009305 9 H 0.001644 10 H 0.001670 11 H -0.009339 12 Ag 0.067826 13 Ag 0.092959 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 3816.7385 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4433 Y= 0.4798 Z= 13.0571 Tot= 14.1544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.4493 YY= -86.8720 ZZ= -163.6192 XY= 0.4916 XZ= 13.7414 YZ= -4.2791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.5309 YY= 25.1081 ZZ= -51.6390 XY= 0.4916 XZ= 13.7414 YZ= -4.2791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -279.3125 YYY= 23.5562 ZZZ= 955.0970 XYY= -99.8780 XXY= 8.8172 XXZ= 186.8876 XZZ= -181.7578 YZZ= 26.7475 YYZ= 169.8167 XYZ= -4.6895 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -995.5121 YYYY= -151.7814 ZZZZ= -8728.6668 XXXY= 26.9365 XXXZ= 568.3228 YYYX= 24.8080 YYYZ= -137.8261 ZZZX= 1020.4809 ZZZY= -249.2369 XXYY= -211.3605 XXZZ= -1301.4733 YYZZ= -1085.9960 XXYZ= -53.6896 YYXZ= 181.0021 ZZXY= 28.5320 N-N= 4.609642425712D+02 E-N=-2.137524370056D+03 KE= 3.546103063562D+02 Orbital energies and kinetic energies (alpha): 1 2 36 O -0.14286 3.44555 37 O -0.13341 2.59909 38 O -0.12888 1.15371 39 O -0.11100 2.56051 40 O -0.04437 0.48016 41 O 0.04156 1.34787 42 V 0.07209 0.58388 43 V 0.10031 0.13639 44 V 0.10266 0.13950 45 V 0.12783 1.27320 46 V 0.13674 0.22367 Orbital energies and kinetic energies (beta): 1 2 36 O -0.14252 3.46203 37 O -0.11804 1.12595 38 O -0.11192 1.82719 39 O -0.10585 2.23183 40 O -0.04230 0.48421 41 V 0.07450 0.40194 42 V 0.10034 0.13385 43 V 0.10178 0.17407 44 V 0.11954 1.36251 45 V 0.13177 1.16765 46 V 0.13754 0.31455 Total kinetic energy from orbitals= 3.546103063562D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01440 16.19116 5.77741 5.40079 2 C(13) -0.01644 -18.47790 -6.59337 -6.16356 3 C(13) 0.06053 68.05032 24.28204 22.69914 4 C(13) -0.01648 -18.52612 -6.61058 -6.17965 5 C(13) 0.01445 16.24949 5.79822 5.42025 6 N(14) 0.09260 29.91883 10.67578 9.97985 7 H(1) -0.00713 -31.87992 -11.37555 -10.63400 8 H(1) -0.00274 -12.25448 -4.37270 -4.08766 9 H(1) 0.00034 1.53293 0.54699 0.51133 10 H(1) 0.00035 1.55928 0.55639 0.52012 11 H(1) -0.00275 -12.27636 -4.38051 -4.09495 12 Ag(107 0.00001 -0.00096 -0.00034 -0.00032 13 Ag(107 0.00000 -0.00055 -0.00020 -0.00018 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.079512 0.161274 -0.081762 2 Atom 0.010293 -0.027323 0.017029 3 Atom -0.242755 0.457588 -0.214833 4 Atom 0.010173 -0.027675 0.017502 5 Atom -0.079539 0.161481 -0.081942 6 Atom -0.357256 0.712255 -0.354999 7 Atom -0.031370 -0.000497 0.031867 8 Atom 0.010764 -0.004950 -0.005814 9 Atom 0.003298 -0.004223 0.000925 10 Atom 0.003347 -0.004224 0.000877 11 Atom 0.009980 -0.004932 -0.005049 12 Atom -0.004550 -0.001816 0.006366 13 Atom -0.000937 -0.000452 0.001388 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.031219 0.000497 0.029100 2 Atom 0.000189 0.003855 0.001884 3 Atom 0.000827 0.000373 0.102052 4 Atom 0.000020 -0.003602 0.001832 5 Atom -0.030921 -0.000690 0.030303 6 Atom -0.003800 0.000209 -0.101934 7 Atom -0.000156 0.001214 -0.005596 8 Atom -0.002142 0.009959 -0.000610 9 Atom -0.000186 -0.000856 -0.000511 10 Atom 0.000192 0.000748 -0.000518 11 Atom 0.002160 -0.010580 -0.000718 12 Atom -0.000205 0.000260 -0.008217 13 Atom -0.000005 0.000053 -0.000143 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0876 -11.751 -4.193 -3.920 0.5975 -0.1667 0.7843 1 C(13) Bbb -0.0810 -10.874 -3.880 -3.627 0.7922 -0.0288 -0.6096 Bcc 0.1686 22.624 8.073 7.547 0.1242 0.9856 0.1148 Baa -0.0274 -3.677 -1.312 -1.227 -0.0007 0.9991 -0.0423 2 C(13) Bbb 0.0086 1.148 0.409 0.383 0.9116 -0.0168 -0.4108 Bcc 0.0189 2.530 0.903 0.844 0.4112 0.0389 0.9107 Baa -0.2428 -32.576 -11.624 -10.866 0.9998 0.0016 -0.0193 3 C(13) Bbb -0.2300 -30.860 -11.012 -10.294 0.0193 -0.1468 0.9890 Bcc 0.4727 63.437 22.636 21.160 0.0012 0.9892 0.1468 Baa -0.0277 -3.724 -1.329 -1.242 -0.0044 0.9992 -0.0408 4 C(13) Bbb 0.0087 1.169 0.417 0.390 0.9266 0.0194 0.3757 Bcc 0.0190 2.555 0.912 0.852 -0.3761 0.0362 0.9259 Baa -0.0878 -11.778 -4.203 -3.929 -0.5644 -0.1683 0.8082 5 C(13) Bbb -0.0812 -10.901 -3.890 -3.636 0.8163 0.0320 0.5767 Bcc 0.1690 22.679 8.093 7.565 -0.1229 0.9852 0.1193 Baa -0.3647 -14.064 -5.018 -4.691 0.0203 0.0943 0.9953 6 N(14) Bbb -0.3573 -13.779 -4.917 -4.596 0.9998 0.0016 -0.0205 Bcc 0.7219 27.843 9.935 9.287 -0.0035 0.9955 -0.0942 Baa -0.0314 -16.750 -5.977 -5.587 0.9998 0.0016 -0.0191 7 H(1) Bbb -0.0014 -0.767 -0.274 -0.256 0.0016 0.9862 0.1657 Bcc 0.0328 17.517 6.250 5.843 0.0191 -0.1657 0.9860 Baa -0.0105 -5.605 -2.000 -1.870 -0.4286 -0.0663 0.9011 8 H(1) Bbb -0.0052 -2.753 -0.982 -0.918 0.0677 0.9922 0.1051 Bcc 0.0157 8.359 2.983 2.788 0.9010 -0.1061 0.4207 Baa -0.0043 -2.285 -0.815 -0.762 0.0361 0.9940 0.1034 9 H(1) Bbb 0.0007 0.378 0.135 0.126 0.3049 -0.1095 0.9461 Bcc 0.0036 1.907 0.681 0.636 0.9517 -0.0026 -0.3070 Baa -0.0043 -2.286 -0.816 -0.763 -0.0353 0.9939 0.1048 10 H(1) Bbb 0.0007 0.389 0.139 0.130 -0.2654 -0.1104 0.9578 Bcc 0.0036 1.897 0.677 0.633 0.9635 0.0060 0.2677 Baa -0.0105 -5.621 -2.006 -1.875 0.4628 -0.0652 0.8841 11 H(1) Bbb -0.0052 -2.750 -0.981 -0.917 -0.0662 0.9920 0.1078 Bcc 0.0157 8.371 2.987 2.792 0.8840 0.1084 -0.4548 Baa -0.0069 0.150 0.053 0.050 0.0158 0.8503 0.5261 12 Ag(107 Bbb -0.0046 0.099 0.035 0.033 0.9997 -0.0026 -0.0258 Bcc 0.0115 -0.249 -0.089 -0.083 0.0206 -0.5264 0.8500 Baa -0.0009 0.020 0.007 0.007 0.9997 0.0026 -0.0227 13 Ag(107 Bbb -0.0005 0.010 0.004 0.003 -0.0008 0.9970 0.0771 Bcc 0.0014 -0.030 -0.011 -0.010 0.0229 -0.0771 0.9968 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 09:16:47 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l9999.exe) 1\1\GINC-M64\FOpt\UB3LYP\LANL2DZ\C5H5Ag2N1(1-,2)\VNAMENSKIY\03-Jun-200 8\0\\#P B3LYP/LANL2DZ opt(VeryTight) Freq=Raman SCF=Tight Int=FineGrid geom=AllCheck Guess=Read Pop=Regular nosymm\\Title Card Required\\-1, 2\C,0.0069533907,0.159754625,0.0066203848\C,0.0017560326,-0.0273133867 ,1.382611403\C,1.2338622555,-0.1462199648,2.1079156272\C,2.4369728754, -0.0234294147,1.3361397523\C,2.3790161958,0.1636551157,-0.0387299059\N ,1.1786399658,0.2399946259,-0.7619503633\H,1.2545831336,-0.3064624638, 3.1825500909\H,-0.9233228013,0.2504609873,-0.5505429665\H,-0.955705252 ,-0.0741557628,1.9017184924\H,3.4135552782,-0.0671389658,1.8186276475\ H,3.287096375,0.2577036158,-0.6308220115\Ag,1.1304045425,-0.1003901082 ,-2.9471547862\Ag,1.0696127419,-0.3264589031,-5.6176034417\\Version=IA 32L-G03RevD.01\HF=-539.8499709\S2=0.760722\S2-1=0.\S2A=0.750077\RMSD=1 .344e-09\RMSF=4.264e-06\Thermal=0.\Dipole=0.0429418,0.0562124,1.981799 2\PG=C01 [X(C5H5Ag2N1)]\\@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Leave Link 9999 at Tue Jun 3 09:16:47 2008, MaxMem= 6291456 cpu: 0.0 Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Tue Jun 3 09:16:48 2008. (Enter /usr/local/gaussian/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,75=4/1,2,3; 4/5=1,7=2,69=2/1; 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; 6/28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5,75=4/1,2,3; 4/5=5,7=2,16=3,69=2/1; 5/5=2,32=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; Leave Link 1 at Tue Jun 3 09:16:48 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l101.exe) ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: pyridine2Agm1.chk Charge = -1 Multiplicity = 2 C,0,0.0069533907,0.159754625,0.0066203848 C,0,0.0017560326,-0.0273133867,1.382611403 C,0,1.2338622555,-0.1462199648,2.1079156272 C,0,2.4369728754,-0.0234294147,1.3361397523 C,0,2.3790161958,0.1636551157,-0.0387299059 N,0,1.1786399658,0.2399946259,-0.7619503633 H,0,1.2545831336,-0.3064624638,3.1825500909 H,0,-0.9233228013,0.2504609873,-0.5505429665 H,0,-0.955705252,-0.0741557628,1.9017184924 H,0,3.4135552782,-0.0671389658,1.8186276475 H,0,3.287096375,0.2577036158,-0.6308220115 Ag,0,1.1304045425,-0.1003901082,-2.9471547862 Ag,0,1.0696127419,-0.3264589031,-5.6176034417 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 09:16:48 2008, MaxMem= 6291456 cpu: 0.0 (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) 1.3887 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4036 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4347 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4346 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0867 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3887 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0901 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4035 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0881 calculate D2E/DX2 analytically ! ! R12 R(6,12) 2.2121 calculate D2E/DX2 analytically ! ! R13 R(6,13) 4.8898 calculate D2E/DX2 analytically ! ! R14 R(12,13) 2.6807 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.6017 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.0233 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 115.3745 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5901 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 118.7453 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 120.6629 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 116.1771 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 121.9062 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.9115 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6048 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.6457 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 118.7477 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 123.585 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 121.0319 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 115.3828 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 115.3852 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.9261 calculate D2E/DX2 analytically ! ! A18 A(1,6,13) 121.2334 calculate D2E/DX2 analytically ! ! A19 A(5,6,12) 121.2867 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 121.6328 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2444 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7679 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9775 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4989 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -2.1019 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 160.5241 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,13) 163.067 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,5) 178.1512 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,12) -19.2228 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -16.6799 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 1.6579 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -179.1547 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -177.8564 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,7) 1.331 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -1.6531 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 177.8511 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,5) 179.1595 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,10) -1.3363 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.2547 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 179.9963 calculate D2E/DX2 analytically ! ! D21 D(10,4,5,6) -179.7682 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,11) 0.4828 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,1) 2.1069 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,12) -160.4509 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,13) -162.9973 calculate D2E/DX2 analytically ! ! D26 D(11,5,6,1) -178.1312 calculate D2E/DX2 analytically ! ! D27 D(11,5,6,12) 19.311 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,13) 16.7647 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 09:16:48 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Leave Link 106 at Tue Jun 3 09:16:48 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006953 0.159755 0.006620 2 6 0 0.001756 -0.027313 1.382611 3 6 0 1.233862 -0.146220 2.107916 4 6 0 2.436973 -0.023429 1.336140 5 6 0 2.379016 0.163655 -0.038730 6 7 0 1.178640 0.239995 -0.761950 7 1 0 1.254583 -0.306462 3.182550 8 1 0 -0.923323 0.250461 -0.550543 9 1 0 -0.955705 -0.074156 1.901718 10 1 0 3.413555 -0.067139 1.818628 11 1 0 3.287096 0.257704 -0.630822 12 47 0 1.130405 -0.100390 -2.947155 13 47 0 1.069613 -0.326459 -5.617603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388659 0.000000 3 C 2.452421 1.434674 0.000000 4 C 2.775999 2.435663 1.434640 0.000000 5 C 2.372499 2.776337 2.452649 1.388750 0.000000 6 N 1.403563 2.460824 2.896263 2.460645 1.403488 7 H 3.443903 2.210719 1.086714 2.210743 3.444126 8 H 1.088151 2.161022 3.446477 3.863441 3.342893 9 H 2.138416 1.090137 2.200435 3.439872 3.865522 10 H 3.865202 3.439778 2.200228 1.090146 2.138531 11 H 3.342943 3.863756 3.446681 2.161177 1.088130 12 Ag 3.170900 4.475049 5.056337 4.478801 3.176112 13 Ag 5.744349 7.087511 7.729367 7.093380 5.751398 6 7 8 9 10 6 N 0.000000 7 H 3.982897 0.000000 8 H 2.112593 4.357685 0.000000 9 H 3.427718 2.565126 2.473866 0.000000 10 H 3.427617 2.564902 4.952005 4.370056 0.000000 11 H 2.112604 4.357889 4.211191 4.952298 2.474130 12 Ag 2.212082 6.134425 3.175632 5.278647 5.284559 13 Ag 4.889798 8.802120 5.475375 7.791391 7.801208 11 12 13 11 H 0.000000 12 Ag 3.185114 0.000000 13 Ag 5.488758 2.680690 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag2N(1-,2) Framework group C1[X(C5H5Ag2N)] Deg. of freedom 33 Full point group C1 Rotational constants (GHZ): 5.5255495 0.2670483 0.2556478 Leave Link 202 at Tue Jun 3 09:16:48 2008, MaxMem= 6291456 cpu: 0.0 (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 41 alpha electrons 40 beta electrons nuclear repulsion energy 460.9642425712 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 09:16:48 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= 1570 LenP2D= 7811. 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 09:16:51 2008, MaxMem= 6291456 cpu: 2.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 09:16:51 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine2Agm1.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7607 Leave Link 401 at Tue Jun 3 09:16:51 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 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. E= -539.849970862927 DIIS: error= 5.33D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -539.849970862927 IErMin= 1 ErrMin= 5.33D-09 ErrMax= 5.33D-09 EMaxC= 1.00D-01 BMatC= 1.24D-14 BMatP= 1.24D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.86D-09 MaxDP=8.47D-08 OVMax= 2.72D-07 SCF Done: E(UB+HF-LYP) = -539.849970863 A.U. after 1 cycles Convg = 0.2861D-08 -V/T = 2.5224 S**2 = 0.7607 KE= 3.546103073431D+02 PE=-2.137524371043D+03 EE= 7.820998502659D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7607, after 0.7501 Leave Link 502 at Tue Jun 3 09:17:07 2008, MaxMem= 6291456 cpu: 15.2 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 108 NOA= 41 NOB= 40 NVA= 67 NVB= 68 **** Warning!!: The smallest alpha delta epsilon is 0.30531847D-01 Leave Link 801 at Tue Jun 3 09:17:07 2008, MaxMem= 6291456 cpu: 0.0 (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= 1570 LenP2D= 7811. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 09:17:10 2008, MaxMem= 6291456 cpu: 3.5 (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 09:17:10 2008, MaxMem= 6291456 cpu: 0.0 (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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Jun 3 09:23:39 2008, MaxMem= 6291456 cpu: 387.5 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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. 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. 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. 39 vectors were produced by pass 5. 29 vectors were produced by pass 6. 7 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.24D-15 Conv= 1.00D-12. Inverted reduced A of dimension 277 with in-core refinement. Isotropic polarizability for W= 0.000000 416.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 09:32:21 2008, MaxMem= 6291456 cpu: 519.7 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.19023 -10.07940 -10.07937 -10.06049 -10.06045 Alpha occ. eigenvalues -- -10.04893 -3.43936 -3.42406 -2.07895 -2.07772 Alpha occ. eigenvalues -- -2.07645 -2.06448 -2.06073 -2.06062 -0.78041 Alpha occ. eigenvalues -- -0.64762 -0.61803 -0.49087 -0.47668 -0.38396 Alpha occ. eigenvalues -- -0.33493 -0.32581 -0.29168 -0.27053 -0.25216 Alpha occ. eigenvalues -- -0.21561 -0.20672 -0.17836 -0.17482 -0.16492 Alpha occ. eigenvalues -- -0.16490 -0.15471 -0.15077 -0.14771 -0.14770 Alpha occ. eigenvalues -- -0.14286 -0.13341 -0.12888 -0.11100 -0.04437 Alpha occ. eigenvalues -- 0.04156 Alpha virt. eigenvalues -- 0.07209 0.10031 0.10266 0.12783 0.13674 Alpha virt. eigenvalues -- 0.14130 0.14411 0.15347 0.21137 0.21656 Alpha virt. eigenvalues -- 0.23124 0.24835 0.25382 0.26569 0.26941 Alpha virt. eigenvalues -- 0.28295 0.28917 0.30920 0.34074 0.35595 Alpha virt. eigenvalues -- 0.36749 0.38197 0.40877 0.42779 0.44971 Alpha virt. eigenvalues -- 0.47033 0.48507 0.49922 0.50687 0.50807 Alpha virt. eigenvalues -- 0.51812 0.55108 0.55351 0.56537 0.57733 Alpha virt. eigenvalues -- 0.61444 0.63824 0.70262 0.70456 0.70710 Alpha virt. eigenvalues -- 0.71289 0.73192 0.75263 0.77396 0.78773 Alpha virt. eigenvalues -- 0.79113 0.79334 0.83625 0.84716 0.86274 Alpha virt. eigenvalues -- 0.90083 0.96716 1.01475 1.01798 1.14208 Alpha virt. eigenvalues -- 1.19264 1.20771 1.23734 1.25744 1.28590 Alpha virt. eigenvalues -- 1.32184 1.35170 1.46963 1.52798 1.66593 Alpha virt. eigenvalues -- 1.86092 2.42684 Beta occ. eigenvalues -- -14.18380 -10.07738 -10.07736 -10.06115 -10.06111 Beta occ. eigenvalues -- -10.04289 -3.43905 -3.42400 -2.07868 -2.07753 Beta occ. eigenvalues -- -2.07610 -2.06440 -2.06070 -2.06058 -0.77042 Beta occ. eigenvalues -- -0.63900 -0.61387 -0.48040 -0.47470 -0.38107 Beta occ. eigenvalues -- -0.33185 -0.32247 -0.29071 -0.26642 -0.23399 Beta occ. eigenvalues -- -0.21329 -0.20407 -0.17561 -0.17449 -0.16446 Beta occ. eigenvalues -- -0.16441 -0.15279 -0.14759 -0.14758 -0.14448 Beta occ. eigenvalues -- -0.14252 -0.11804 -0.11192 -0.10585 -0.04230 Beta virt. eigenvalues -- 0.07450 0.10034 0.10178 0.11954 0.13177 Beta virt. eigenvalues -- 0.13754 0.14310 0.14513 0.15399 0.21169 Beta virt. eigenvalues -- 0.21753 0.23230 0.25466 0.26590 0.27081 Beta virt. eigenvalues -- 0.27680 0.28407 0.28987 0.31274 0.34183 Beta virt. eigenvalues -- 0.35714 0.37023 0.38418 0.41133 0.42892 Beta virt. eigenvalues -- 0.45707 0.47232 0.48766 0.50325 0.51065 Beta virt. eigenvalues -- 0.51854 0.52463 0.55411 0.55667 0.56648 Beta virt. eigenvalues -- 0.58731 0.61895 0.64088 0.70550 0.70726 Beta virt. eigenvalues -- 0.70945 0.71472 0.73306 0.75608 0.77583 Beta virt. eigenvalues -- 0.78910 0.79192 0.79712 0.84855 0.84935 Beta virt. eigenvalues -- 0.86395 0.90337 0.96930 1.01866 1.02089 Beta virt. eigenvalues -- 1.14425 1.19923 1.20797 1.24106 1.26008 Beta virt. eigenvalues -- 1.28764 1.32192 1.35257 1.47309 1.52841 Beta virt. eigenvalues -- 1.66711 1.86886 2.42833 Alpha Molecular Orbital Coefficients 36 37 38 39 40 O O O O O EIGENVALUES -- -0.14286 -0.13341 -0.12888 -0.11100 -0.04437 1 1 C 1S -0.00503 -0.00261 -0.00036 -0.01653 -0.00315 2 2S 0.01256 0.00687 0.00166 0.04097 0.00648 3 3S 0.03965 0.00817 -0.00576 0.05000 0.00041 4 4PX 0.01772 0.00885 0.00884 0.04810 0.03200 5 4PY 0.03555 -0.10190 0.37114 0.02129 0.02084 6 4PZ -0.01835 -0.03372 0.05187 -0.11578 -0.01703 7 5PX 0.00605 0.00139 0.00172 -0.01429 -0.02310 8 5PY 0.01590 -0.04906 0.14800 -0.00312 0.00622 9 5PZ -0.00716 0.00174 0.01203 0.00586 0.00585 10 2 C 1S 0.00225 0.00274 -0.00060 0.01392 0.00426 11 2S -0.00467 -0.00641 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0.37309 0.00212 39 3S 0.46190 0.23639 0.22550 0.01089 40 4PX 0.87284 0.43610 0.43673 -0.00063 41 4PY 0.79011 0.44043 0.34968 0.09075 42 4PZ 0.91959 0.46118 0.45840 0.00278 43 5PX 0.11249 0.05680 0.05569 0.00111 44 5PY 0.26757 0.14862 0.11895 0.02967 45 5PZ 0.04893 0.02476 0.02417 0.00060 46 6 N 1S 1.99871 0.99935 0.99936 -0.00001 47 2S 0.84095 0.42621 0.41474 0.01147 48 3S 0.78335 0.39437 0.38898 0.00539 49 4PX 0.91884 0.46197 0.45688 0.00509 50 4PY 0.99740 0.60391 0.39349 0.21042 51 4PZ 1.05398 0.52940 0.52458 0.00481 52 5PX -0.02859 -0.01625 -0.01234 -0.00391 53 5PY 0.39553 0.21979 0.17574 0.04406 54 5PZ 0.33647 0.16519 0.17128 -0.00609 55 7 H 1S 0.52544 0.25841 0.26702 -0.00861 56 2S 0.28188 0.12925 0.15263 -0.02339 57 8 H 1S 0.52811 0.26243 0.26568 -0.00325 58 2S 0.27562 0.13478 0.14084 -0.00605 59 9 H 1S 0.52594 0.26320 0.26274 0.00045 60 2S 0.29528 0.14823 0.14704 0.00119 61 10 H 1S 0.52594 0.26320 0.26274 0.00046 62 2S 0.29534 0.14827 0.14706 0.00121 63 11 H 1S 0.52811 0.26243 0.26568 -0.00326 64 2S 0.27560 0.13476 0.14084 -0.00608 65 12 Ag 1S 1.98675 0.99338 0.99338 0.00000 66 2S 0.64792 0.33971 0.30821 0.03151 67 3S 0.30318 0.15568 0.14751 0.00817 68 4PX 1.99774 0.99886 0.99888 -0.00002 69 4PY 1.99795 0.99898 0.99897 0.00001 70 4PZ 1.99962 0.99979 0.99983 -0.00004 71 5PX 0.01801 0.00902 0.00899 0.00003 72 5PY 0.04017 0.02631 0.01386 0.01245 73 5PZ 0.15109 0.07565 0.07544 0.00021 74 6PX 0.01271 0.00625 0.00646 -0.00021 75 6PY 0.00869 0.00331 0.00538 -0.00207 76 6PZ 0.04078 0.02812 0.01266 0.01546 77 7D 0 1.62256 0.81065 0.81192 -0.00127 78 7D+1 1.68697 0.84330 0.84366 -0.00036 79 7D-1 1.68899 0.84656 0.84243 0.00412 80 7D+2 1.69402 0.84676 0.84727 -0.00051 81 7D-2 1.69356 0.84649 0.84707 -0.00058 82 8D 0 0.29613 0.14807 0.14806 0.00002 83 8D+1 0.30055 0.15047 0.15009 0.00038 84 8D-1 0.29630 0.14781 0.14849 -0.00068 85 8D+2 0.30499 0.15280 0.15219 0.00061 86 8D-2 0.30540 0.15300 0.15240 0.00059 87 13 Ag 1S 1.98898 0.99449 0.99449 0.00000 88 2S 0.90159 0.45726 0.44433 0.01293 89 3S 0.45554 0.22430 0.23124 -0.00695 90 4PX 1.99769 0.99884 0.99885 0.00000 91 4PY 1.99769 0.99885 0.99885 0.00000 92 4PZ 1.99732 0.99868 0.99864 0.00004 93 5PX 0.01032 0.00519 0.00513 0.00005 94 5PY 0.01135 0.00592 0.00543 0.00048 95 5PZ 0.03375 0.02816 0.00559 0.02256 96 6PX -0.00135 -0.00063 -0.00072 0.00009 97 6PY 0.00070 0.00115 -0.00045 0.00160 98 6PZ 0.04177 0.05164 -0.00987 0.06150 99 7D 0 1.65459 0.82748 0.82711 0.00037 100 7D+1 1.67686 0.83812 0.83874 -0.00062 101 7D-1 1.67743 0.83843 0.83899 -0.00056 102 7D+2 1.68752 0.84366 0.84387 -0.00021 103 7D-2 1.68752 0.84366 0.84387 -0.00021 104 8D 0 0.30661 0.15353 0.15308 0.00045 105 8D+1 0.31249 0.15650 0.15598 0.00052 106 8D-1 0.31243 0.15646 0.15597 0.00049 107 8D+2 0.31238 0.15629 0.15608 0.00021 108 8D-2 0.31238 0.15629 0.15608 0.00021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.313383 0.525149 -0.117690 -0.006817 -0.151765 0.357165 2 C 0.525149 5.142951 0.433757 -0.056580 -0.006748 -0.067413 3 C -0.117690 0.433757 5.403804 0.433996 -0.117806 -0.010740 4 C -0.006817 -0.056580 0.433996 5.141852 0.525487 -0.067346 5 C -0.151765 -0.006748 -0.117806 0.525487 5.313862 0.358184 6 N 0.357165 -0.067413 -0.010740 -0.067346 0.358184 6.651964 7 H 0.003954 -0.019117 0.311890 -0.019091 0.003967 -0.000043 8 H 0.326621 -0.042298 0.006051 -0.001256 0.006151 -0.029735 9 H -0.019274 0.298640 -0.014227 0.006179 0.000373 0.003545 10 H 0.000377 0.006182 -0.014183 0.298582 -0.019365 0.003557 11 H 0.006170 -0.001257 0.006044 -0.042174 0.326471 -0.029596 12 Ag -0.014824 -0.002815 -0.000732 -0.002817 -0.014709 0.133333 13 Ag -0.004308 -0.001398 0.000661 -0.001391 -0.004277 -0.006236 7 8 9 10 11 12 1 C 0.003954 0.326621 -0.019274 0.000377 0.006170 -0.014824 2 C -0.019117 -0.042298 0.298640 0.006182 -0.001257 -0.002815 3 C 0.311890 0.006051 -0.014227 -0.014183 0.006044 -0.000732 4 C -0.019091 -0.001256 0.006179 0.298582 -0.042174 -0.002817 5 C 0.003967 0.006151 0.000373 -0.019365 0.326471 -0.014709 6 N -0.000043 -0.029735 0.003545 0.003557 -0.029596 0.133333 7 H 0.526040 -0.000080 -0.000300 -0.000301 -0.000080 0.000470 8 H -0.000080 0.530014 0.002396 0.000000 -0.000095 0.005095 9 H -0.000300 0.002396 0.542123 -0.000094 0.000000 0.001758 10 H -0.000301 0.000000 -0.000094 0.542272 0.002402 0.001751 11 H -0.000080 -0.000095 0.000000 0.002402 0.529903 0.005044 12 Ag 0.000470 0.005095 0.001758 0.001751 0.005044 18.740923 13 Ag 0.000007 0.000870 0.000099 0.000098 0.000879 0.241601 13 1 C -0.004308 2 C -0.001398 3 C 0.000661 4 C -0.001391 5 C -0.004277 6 N -0.006236 7 H 0.000007 8 H 0.000870 9 H 0.000099 10 H 0.000098 11 H 0.000879 12 Ag 0.241601 13 Ag 19.148952 Mulliken atomic charges: 1 1 C -0.218141 2 C -0.209054 3 C -0.320824 4 C -0.208623 5 C -0.219825 6 N -0.296640 7 H 0.192684 8 H 0.196266 9 H 0.178783 10 H 0.178721 11 H 0.196288 12 Ag -0.094078 13 Ag -0.375557 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021875 2 C -0.030270 3 C -0.128140 4 C -0.029902 5 C -0.023538 6 N -0.296640 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.094078 13 Ag -0.375557 Sum of Mulliken charges= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.200119 0.060454 -0.039461 0.011669 0.018882 -0.101018 2 C 0.060454 -0.010426 -0.108668 0.012144 0.011691 -0.016471 3 C -0.039461 -0.108668 0.731166 -0.108479 -0.039502 0.022636 4 C 0.011669 0.012144 -0.108479 -0.010899 0.060396 -0.016454 5 C 0.018882 0.011691 -0.039502 0.060396 0.200625 -0.101141 6 N -0.101018 -0.016471 0.022636 -0.016454 -0.101141 0.482519 7 H 0.000063 -0.001179 -0.002691 -0.001181 0.000063 0.000003 8 H -0.000382 -0.001741 0.000054 -0.000003 -0.000090 -0.000566 9 H -0.000821 0.001277 -0.000330 0.000053 0.000020 0.000026 10 H 0.000020 0.000053 -0.000333 0.001276 -0.000815 0.000026 11 H -0.000092 -0.000003 0.000054 -0.001742 -0.000362 -0.000572 12 Ag -0.008880 -0.003070 0.000840 -0.003072 -0.008826 0.001077 13 Ag -0.003692 -0.001300 0.000720 -0.001296 -0.003663 0.001161 7 8 9 10 11 12 1 C 0.000063 -0.000382 -0.000821 0.000020 -0.000092 -0.008880 2 C -0.001179 -0.001741 0.001277 0.000053 -0.000003 -0.003070 3 C -0.002691 0.000054 -0.000330 -0.000333 0.000054 0.000840 4 C -0.001181 -0.000003 0.000053 0.001276 -0.001742 -0.003072 5 C 0.000063 -0.000090 0.000020 -0.000815 -0.000362 -0.008826 6 N 0.000003 -0.000566 0.000026 0.000026 -0.000572 0.001077 7 H -0.027460 0.000002 0.000149 0.000149 0.000002 0.000073 8 H 0.000002 -0.009517 0.000226 0.000000 0.000004 0.001896 9 H 0.000149 0.000226 0.000628 0.000003 0.000000 0.000337 10 H 0.000149 0.000000 0.000003 0.000652 0.000226 0.000337 11 H 0.000002 0.000004 0.000000 0.000226 -0.009540 0.001882 12 Ag 0.000073 0.001896 0.000337 0.000337 0.001882 0.059239 13 Ag 0.000009 0.000812 0.000076 0.000075 0.000804 0.025993 13 1 C -0.003692 2 C -0.001300 3 C 0.000720 4 C -0.001296 5 C -0.003663 6 N 0.001161 7 H 0.000009 8 H 0.000812 9 H 0.000076 10 H 0.000075 11 H 0.000804 12 Ag 0.025993 13 Ag 0.073260 Mulliken atomic spin densities: 1 1 C 0.136861 2 C -0.057239 3 C 0.456005 4 C -0.057588 5 C 0.137278 6 N 0.271226 7 H -0.031997 8 H -0.009305 9 H 0.001644 10 H 0.001670 11 H -0.009339 12 Ag 0.067826 13 Ag 0.092959 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C -0.769526 2 C 0.816413 3 C -1.267074 4 C 0.815473 5 C -0.775883 6 N 1.256291 7 H -0.026392 8 H 0.000411 9 H -0.004384 10 H -0.004437 11 H -0.000159 12 Ag -0.358398 13 Ag -0.682336 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.769115 2 C 0.812030 3 C -1.293466 4 C 0.811036 5 C -0.776042 6 N 1.256291 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.358398 13 Ag -0.682336 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3816.7384 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4433 Y= 0.4798 Z= 13.0571 Tot= 14.1544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.4493 YY= -86.8720 ZZ= -163.6192 XY= 0.4916 XZ= 13.7414 YZ= -4.2791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.5309 YY= 25.1081 ZZ= -51.6390 XY= 0.4916 XZ= 13.7414 YZ= -4.2791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -279.3125 YYY= 23.5562 ZZZ= 955.0967 XYY= -99.8780 XXY= 8.8172 XXZ= 186.8876 XZZ= -181.7578 YZZ= 26.7474 YYZ= 169.8167 XYZ= -4.6895 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -995.5121 YYYY= -151.7814 ZZZZ= -8728.6645 XXXY= 26.9365 XXXZ= 568.3228 YYYX= 24.8080 YYYZ= -137.8261 ZZZX= 1020.4805 ZZZY= -249.2368 XXYY= -211.3605 XXZZ= -1301.4732 YYZZ= -1085.9959 XXYZ= -53.6896 YYXZ= 181.0021 ZZXY= 28.5320 N-N= 4.609642425712D+02 E-N=-2.137524373696D+03 KE= 3.546103073431D+02 Orbital energies and kinetic energies (alpha): 1 2 36 O -0.14286 3.44555 37 O -0.13341 2.59909 38 O -0.12888 1.15371 39 O -0.11100 2.56051 40 O -0.04437 0.48016 41 O 0.04156 1.34788 42 V 0.07209 0.58388 43 V 0.10031 0.13639 44 V 0.10266 0.13950 45 V 0.12783 1.27320 46 V 0.13674 0.22367 Orbital energies and kinetic energies (beta): 1 2 36 O -0.14252 3.46203 37 O -0.11804 1.12595 38 O -0.11192 1.82719 39 O -0.10585 2.23183 40 O -0.04230 0.48421 41 V 0.07450 0.40194 42 V 0.10034 0.13385 43 V 0.10178 0.17407 44 V 0.11954 1.36251 45 V 0.13177 1.16765 46 V 0.13754 0.31455 Total kinetic energy from orbitals= 3.546103073431D+02 Exact polarizability: 162.189 0.831 132.091 17.501 38.013 955.167 Approx polarizability: 247.042 1.518 187.586 27.263 63.8001501.604 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01440 16.19116 5.77741 5.40079 2 C(13) -0.01644 -18.47789 -6.59337 -6.16356 3 C(13) 0.06053 68.05031 24.28204 22.69914 4 C(13) -0.01648 -18.52612 -6.61058 -6.17965 5 C(13) 0.01445 16.24949 5.79822 5.42025 6 N(14) 0.09260 29.91882 10.67578 9.97984 7 H(1) -0.00713 -31.87992 -11.37555 -10.63400 8 H(1) -0.00274 -12.25448 -4.37270 -4.08765 9 H(1) 0.00034 1.53293 0.54699 0.51133 10 H(1) 0.00035 1.55928 0.55639 0.52012 11 H(1) -0.00275 -12.27636 -4.38051 -4.09495 12 Ag(107 0.00001 -0.00096 -0.00034 -0.00032 13 Ag(107 0.00000 -0.00055 -0.00020 -0.00018 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.079512 0.161274 -0.081762 2 Atom 0.010293 -0.027322 0.017029 3 Atom -0.242755 0.457588 -0.214833 4 Atom 0.010173 -0.027675 0.017502 5 Atom -0.079539 0.161481 -0.081942 6 Atom -0.357256 0.712255 -0.354999 7 Atom -0.031370 -0.000497 0.031867 8 Atom 0.010764 -0.004950 -0.005814 9 Atom 0.003298 -0.004223 0.000925 10 Atom 0.003347 -0.004224 0.000877 11 Atom 0.009980 -0.004932 -0.005049 12 Atom -0.004550 -0.001816 0.006366 13 Atom -0.000937 -0.000452 0.001388 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.031219 0.000497 0.029100 2 Atom 0.000189 0.003855 0.001884 3 Atom 0.000827 0.000373 0.102052 4 Atom 0.000020 -0.003602 0.001832 5 Atom -0.030921 -0.000690 0.030303 6 Atom -0.003800 0.000209 -0.101934 7 Atom -0.000156 0.001214 -0.005596 8 Atom -0.002142 0.009959 -0.000610 9 Atom -0.000186 -0.000856 -0.000511 10 Atom 0.000192 0.000748 -0.000518 11 Atom 0.002160 -0.010580 -0.000718 12 Atom -0.000205 0.000260 -0.008217 13 Atom -0.000005 0.000053 -0.000143 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0876 -11.751 -4.193 -3.920 0.5975 -0.1667 0.7843 1 C(13) Bbb -0.0810 -10.874 -3.880 -3.627 0.7922 -0.0288 -0.6096 Bcc 0.1686 22.624 8.073 7.547 0.1242 0.9856 0.1148 Baa -0.0274 -3.677 -1.312 -1.227 -0.0007 0.9991 -0.0423 2 C(13) Bbb 0.0086 1.148 0.409 0.383 0.9116 -0.0168 -0.4108 Bcc 0.0189 2.530 0.903 0.844 0.4112 0.0389 0.9107 Baa -0.2428 -32.576 -11.624 -10.866 0.9998 0.0016 -0.0193 3 C(13) Bbb -0.2300 -30.860 -11.012 -10.294 0.0193 -0.1468 0.9890 Bcc 0.4727 63.437 22.636 21.160 0.0012 0.9892 0.1468 Baa -0.0277 -3.724 -1.329 -1.242 -0.0044 0.9992 -0.0408 4 C(13) Bbb 0.0087 1.169 0.417 0.390 0.9265 0.0194 0.3757 Bcc 0.0190 2.555 0.912 0.852 -0.3761 0.0362 0.9259 Baa -0.0878 -11.778 -4.203 -3.929 -0.5644 -0.1683 0.8082 5 C(13) Bbb -0.0812 -10.901 -3.890 -3.636 0.8163 0.0320 0.5767 Bcc 0.1690 22.679 8.093 7.565 -0.1229 0.9852 0.1193 Baa -0.3647 -14.064 -5.018 -4.691 0.0203 0.0943 0.9953 6 N(14) Bbb -0.3573 -13.779 -4.917 -4.596 0.9998 0.0016 -0.0205 Bcc 0.7219 27.843 9.935 9.287 -0.0035 0.9955 -0.0942 Baa -0.0314 -16.750 -5.977 -5.587 0.9998 0.0016 -0.0191 7 H(1) Bbb -0.0014 -0.767 -0.274 -0.256 0.0016 0.9862 0.1657 Bcc 0.0328 17.517 6.250 5.843 0.0191 -0.1657 0.9860 Baa -0.0105 -5.605 -2.000 -1.870 -0.4286 -0.0663 0.9011 8 H(1) Bbb -0.0052 -2.753 -0.982 -0.918 0.0677 0.9922 0.1051 Bcc 0.0157 8.359 2.983 2.788 0.9010 -0.1061 0.4207 Baa -0.0043 -2.285 -0.815 -0.762 0.0361 0.9940 0.1034 9 H(1) Bbb 0.0007 0.378 0.135 0.126 0.3049 -0.1095 0.9461 Bcc 0.0036 1.907 0.681 0.636 0.9517 -0.0026 -0.3070 Baa -0.0043 -2.286 -0.816 -0.763 -0.0353 0.9939 0.1048 10 H(1) Bbb 0.0007 0.389 0.139 0.130 -0.2654 -0.1104 0.9578 Bcc 0.0036 1.897 0.677 0.633 0.9635 0.0060 0.2677 Baa -0.0105 -5.621 -2.006 -1.875 0.4628 -0.0652 0.8841 11 H(1) Bbb -0.0052 -2.750 -0.981 -0.917 -0.0662 0.9920 0.1078 Bcc 0.0157 8.371 2.987 2.792 0.8840 0.1084 -0.4548 Baa -0.0069 0.150 0.053 0.050 0.0158 0.8503 0.5261 12 Ag(107 Bbb -0.0046 0.099 0.035 0.033 0.9997 -0.0026 -0.0258 Bcc 0.0115 -0.249 -0.089 -0.083 0.0206 -0.5264 0.8500 Baa -0.0009 0.020 0.007 0.007 0.9997 0.0026 -0.0227 13 Ag(107 Bbb -0.0005 0.010 0.004 0.003 -0.0008 0.9970 0.0771 Bcc 0.0014 -0.030 -0.011 -0.010 0.0229 -0.0771 0.9968 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 09:32:22 2008, MaxMem= 6291456 cpu: 0.7 (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= 10704. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Jun 3 09:32:29 2008, MaxMem= 6291456 cpu: 7.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 09:32:31 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jun 3 09:40:03 2008, MaxMem= 6291456 cpu: 451.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-2.14154340D+00 1.88754656D-01 5.13705323D+00 Polarizability= 1.62189176D+02 8.31471669D-01 1.32091174D+02 1.75007152D+01 3.80127262D+01 9.55167265D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000287 -0.000000250 0.000003349 2 6 0.000003510 -0.000001219 0.000003233 3 6 0.000005534 -0.000001419 -0.000000207 4 6 0.000003408 -0.000000549 -0.000003406 5 6 -0.000000363 0.000000399 -0.000003099 6 7 -0.000002402 0.000000601 0.000000170 7 1 0.000008505 -0.000002169 -0.000000378 8 1 -0.000001815 -0.000000100 0.000005942 9 1 0.000004953 -0.000001843 0.000005804 10 1 0.000004725 -0.000000641 -0.000006097 11 1 -0.000002039 0.000001058 -0.000005529 12 47 -0.000008255 0.000002131 0.000000108 13 47 -0.000015473 0.000004001 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015473 RMS 0.000004264 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.607697D+00 2 -0.167351D-01 0.128945D+00 3 0.823665D-01 -0.734866D-01 0.707979D+00 4 -0.783144D-01 -0.552880D-02 0.150173D-01 0.640432D+00 5 -0.655424D-03 -0.649932D-01 0.419441D-01 0.212264D-02 0.129082D+00 6 0.621193D-03 0.376986D-01 -0.380814D+00 -0.730125D-01 -0.706272D-01 7 -0.438445D-01 0.128315D-01 -0.461913D-01 -0.198759D+00 0.382802D-02 8 0.634660D-02 0.123972D-01 0.589676D-02 0.160244D-01 -0.497998D-01 9 -0.349356D-01 0.938375D-02 -0.328769D-01 -0.942535D-01 0.152640D-01 10 0.272552D-01 -0.348092D-02 0.756081D-02 -0.729057D-01 0.408010D-02 11 0.395315D-02 -0.490662D-02 0.203224D-02 -0.461212D-02 0.477310D-02 12 -0.999514D-02 0.417455D-02 -0.263788D-01 0.234007D-01 -0.682849D-02 13 -0.830530D-01 0.570456D-02 -0.124745D-02 0.271469D-01 -0.371056D-02 14 -0.609051D-02 -0.105825D-02 -0.285827D-02 0.375534D-02 -0.490669D-02 15 0.560089D-02 -0.305733D-02 0.308796D-01 -0.965487D-02 0.216898D-02 16 -0.169904D+00 -0.136682D-01 0.723700D-01 -0.491907D-01 0.161320D-02 17 -0.674589D-02 -0.470314D-01 0.985967D-02 -0.559278D-02 0.133019D-01 18 0.422053D-01 0.938309D-02 -0.138575D+00 0.411413D-01 0.595408D-02 19 -0.619573D-02 0.408666D-03 -0.102077D-02 0.502749D-02 0.391240D-02 20 0.759311D-03 0.328521D-02 0.794305D-03 -0.133391D-02 -0.720560D-03 21 -0.178390D-02 0.553544D-03 0.662738D-03 0.731031D-02 0.124778D-02 22 -0.254687D+00 0.194588D-01 -0.125152D+00 0.973182D-03 -0.148392D-03 23 0.209385D-01 -0.341420D-01 0.149480D-01 0.304268D-02 0.412825D-02 24 -0.128778D+00 0.143204D-01 -0.134218D+00 -0.298552D-01 0.308713D-02 25 -0.135632D-02 0.901955D-03 -0.529505D-02 -0.270281D+00 -0.105770D-01 26 -0.633977D-02 0.154919D-02 0.184723D-02 -0.810571D-02 -0.353572D-01 27 0.332374D-01 0.178186D-03 -0.947264D-02 0.114159D+00 0.954657D-02 28 0.918157D-03 0.499288D-05 0.355338D-03 -0.187497D-02 -0.125705D-02 29 0.100374D-02 -0.574088D-03 0.176853D-03 -0.163178D-02 0.547028D-02 30 0.955255D-03 -0.116865D-04 -0.776564D-03 0.378586D-02 0.848594D-03 31 -0.175338D-03 -0.442540D-03 -0.508879D-02 -0.415799D-03 0.531492D-04 32 -0.750257D-03 0.553858D-02 0.116576D-02 0.805702D-03 -0.991482D-03 33 -0.376551D-02 0.116352D-02 -0.541763D-03 -0.434206D-03 -0.232314D-03 34 0.198173D-02 0.638104D-03 0.686518D-02 -0.209796D-02 0.895461D-03 35 0.479439D-02 0.103252D-02 -0.233470D-02 0.113426D-02 0.457434D-04 36 0.132019D-01 -0.141026D-03 -0.136273D-01 0.114948D-02 -0.179566D-02 37 -0.322223D-03 -0.930055D-04 -0.539877D-03 0.259101D-03 -0.156499D-03 38 -0.478759D-03 -0.419953D-04 0.146761D-04 -0.798691D-04 -0.321554D-04 39 0.107006D-02 -0.158923D-03 -0.224109D-02 0.124674D-02 -0.577612D-03 6 7 8 9 10 6 0.672603D+00 7 -0.277823D-01 0.501044D+00 8 0.156880D-01 -0.112092D-02 0.916272D-01 9 -0.147180D+00 0.372481D-02 -0.923528D-01 0.687078D+00 10 -0.186197D-01 -0.193969D+00 -0.158412D-01 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39 0.191749D-02 -0.464682D-04 0.451664D-03 -0.264364D-02 -0.117859D-02 11 12 13 14 15 11 0.129118D+00 12 -0.702424D-01 0.666777D+00 13 0.209163D-02 -0.122912D-01 0.601761D+00 14 -0.649495D-01 0.374536D-01 0.155647D-01 0.129011D+00 15 0.417810D-01 -0.379520D+00 -0.777466D-01 -0.744619D-01 0.713720D+00 16 -0.159787D-02 -0.120570D-01 -0.174390D+00 0.136429D-01 -0.712239D-01 17 0.133000D-01 0.308308D-02 0.675682D-02 -0.469692D-01 0.938905D-02 18 0.592055D-02 -0.348552D-01 -0.409712D-01 0.870338D-02 -0.134332D+00 19 -0.384039D-02 0.267061D-01 -0.607297D-02 -0.417652D-03 0.127574D-02 20 -0.733030D-03 0.101933D-02 -0.751009D-03 0.328417D-02 0.830915D-03 21 0.136774D-02 -0.976384D-02 0.204003D-02 0.575253D-03 0.549033D-03 22 -0.559784D-04 0.214051D-03 0.144611D-03 0.468074D-03 0.506194D-02 23 -0.996423D-03 0.641484D-04 0.766442D-03 0.554555D-02 0.114423D-02 24 -0.231465D-03 0.333741D-03 0.372172D-02 0.116138D-02 -0.884443D-03 25 0.126487D-02 -0.477914D-02 0.863981D-03 0.195518D-05 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-0.222726D-02 16 17 18 19 20 16 0.442846D+00 17 0.365683D-04 0.717468D-01 18 -0.249958D-02 -0.247882D-01 0.352940D+00 19 0.201677D-02 0.141260D-05 -0.403198D-05 0.550565D-01 20 0.716309D-05 -0.110768D-02 0.290804D-03 -0.909358D-03 0.202253D-01 21 0.605154D-05 -0.173176D-03 0.191843D-02 0.576569D-02 -0.506346D-01 22 -0.272966D-01 0.103178D-02 -0.143311D-01 0.000000D+00 -0.150968D-03 23 -0.365769D-02 -0.232765D-03 -0.148144D-02 0.164165D-03 0.943766D-03 24 0.213460D-01 -0.131414D-02 0.986246D-02 -0.130363D-02 0.209306D-04 25 0.283579D-02 -0.139754D-03 -0.158496D-02 0.687476D-03 -0.682676D-04 26 0.295880D-02 0.904735D-02 0.986248D-03 -0.164130D-03 -0.211085D-02 27 -0.209946D-02 0.201425D-02 -0.510422D-02 0.778052D-03 -0.290756D-03 28 0.297591D-02 0.193153D-03 0.127834D-02 0.704754D-03 0.656656D-04 29 -0.294709D-02 0.903842D-02 0.111406D-02 0.160808D-03 -0.211322D-02 30 0.178071D-02 0.201243D-02 -0.523835D-02 -0.778463D-03 -0.293266D-03 31 -0.274970D-01 -0.118291D-02 0.158178D-01 0.481670D-04 0.148541D-03 32 0.351226D-02 -0.221235D-03 -0.159174D-02 -0.160809D-03 0.946327D-03 33 -0.198417D-01 -0.134233D-02 0.101667D-01 0.126971D-02 0.205432D-04 34 -0.979786D-02 0.255063D-04 0.288635D-03 0.453922D-04 -0.395862D-05 35 0.266148D-04 -0.814504D-02 -0.217234D-02 -0.150337D-05 -0.134822D-03 36 0.279228D-03 -0.216859D-02 -0.404912D-01 -0.164264D-05 -0.130459D-03 37 0.197545D-02 0.418496D-04 0.784949D-04 0.299962D-05 0.000000D+00 38 -0.628261D-05 0.160161D-02 -0.554076D-03 0.000000D+00 -0.491650D-05 39 0.631090D-04 0.170606D-02 0.470222D-02 -0.344570D-05 -0.169283D-04 21 22 23 24 25 21 0.353796D+00 22 0.462936D-05 0.278403D+00 23 0.173669D-03 -0.210043D-01 0.241670D-01 24 -0.838897D-03 0.129131D+00 -0.174600D-01 0.140499D+00 25 -0.110560D-02 0.108973D-02 -0.133271D-03 0.774309D-03 0.285157D+00 26 -0.421179D-03 0.126150D-03 -0.457017D-02 -0.448370D-03 0.109798D-01 27 0.772670D-03 -0.925838D-03 -0.739948D-03 0.245688D-03 -0.125186D+00 28 0.109558D-02 0.114467D-04 0.723494D-04 -0.122622D-03 -0.110129D-02 29 -0.425004D-03 -0.110337D-03 -0.123980D-02 -0.230260D-03 -0.803402D-04 30 0.756747D-03 -0.201537D-03 -0.140631D-03 0.142880D-03 0.666131D-03 31 -0.474685D-04 -0.111104D-02 -0.128719D-03 0.623835D-03 0.274406D-04 32 0.180273D-03 0.129797D-03 -0.998279D-04 0.127203D-03 -0.745511D-04 33 -0.881291D-03 -0.567956D-03 0.129233D-03 0.398487D-03 0.125579D-03 34 -0.592316D-05 -0.439206D-03 -0.196485D-03 0.362366D-03 0.738373D-05 35 -0.113010D-03 0.351675D-03 -0.168054D-03 -0.472746D-03 0.192345D-03 36 -0.424045D-04 0.353976D-03 -0.106813D-03 -0.871867D-03 0.134897D-03 37 0.000000D+00 0.117440D-03 0.472502D-04 -0.198936D-04 0.103891D-04 38 -0.146268D-05 -0.354085D-04 -0.213305D-04 0.533567D-04 -0.701162D-05 39 -0.181315D-03 0.263514D-03 0.634873D-04 0.434137D-04 0.273402D-03 26 27 28 29 30 26 0.250700D-01 27 -0.104638D-01 0.123949D+00 28 0.720344D-04 -0.613547D-03 0.294416D+00 29 -0.182047D-03 -0.157326D-03 -0.104661D-01 0.249922D-01 30 -0.158214D-03 0.284114D-03 0.118742D+00 -0.961766D-02 0.114661D+00 31 0.106085D-03 0.205000D-03 0.108977D-02 -0.125120D-03 0.897710D-03 32 -0.123873D-02 -0.136907D-03 0.123840D-03 -0.456327D-02 -0.738441D-03 33 -0.233701D-03 0.130757D-03 -0.805199D-03 -0.448771D-03 0.233421D-03 34 -0.325092D-04 0.111271D-03 -0.373875D-05 0.348148D-04 -0.819376D-04 35 0.859899D-04 0.253659D-03 -0.183186D-03 0.852687D-04 0.261223D-03 36 0.519483D-04 0.652495D-03 -0.109571D-03 0.471071D-04 0.663173D-03 37 0.168034D-05 -0.277726D-04 0.233239D-05 0.290818D-05 0.251986D-04 38 -0.104124D-04 -0.329375D-04 0.435863D-05 -0.103255D-04 -0.341865D-04 39 0.109003D-03 -0.984561D-04 -0.280724D-03 0.107561D-03 -0.910025D-04 31 32 33 34 35 31 0.268302D+00 32 0.212451D-01 0.242908D-01 33 -0.133978D+00 -0.187554D-01 0.150331D+00 34 -0.523659D-03 0.188221D-03 -0.398530D-03 0.125188D-01 35 -0.376299D-03 -0.166542D-03 -0.458499D-03 0.106834D-03 0.887646D-02 36 -0.373677D-03 -0.108266D-03 -0.839620D-03 0.112353D-02 0.861902D-02 37 0.103217D-03 -0.435936D-04 0.171208D-04 -0.286330D-02 -0.104970D-03 38 0.378392D-04 -0.210868D-04 0.519125D-04 -0.664161D-04 -0.290085D-02 39 -0.272256D-03 0.655471D-04 0.546895D-04 -0.111091D-02 -0.493935D-02 36 37 38 39 36 0.103928D+00 37 -0.110770D-02 0.103393D-02 38 -0.323699D-02 0.808982D-04 0.149744D-02 39 -0.468234D-01 0.111404D-02 0.395042D-02 0.456190D-01 Leave Link 716 at Tue Jun 3 09:40:03 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Leave Link 106 at Tue Jun 3 09:40:04 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 460.9642425712 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 09:40:05 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= 1570 LenP2D= 7811. 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 09:40:08 2008, MaxMem= 6291456 cpu: 2.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 461.2944888623 hartrees. Leave Link 303 at Tue Jun 3 09:40:08 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7607 Leave Link 401 at Tue Jun 3 09:40:08 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 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. E= -539.854017793463 DIIS: error= 1.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -539.854017793463 IErMin= 1 ErrMin= 1.34D-03 ErrMax= 1.34D-03 EMaxC= 1.00D-01 BMatC= 2.59D-04 BMatP= 2.59D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 GapD= 0.031 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.36D-04 MaxDP=9.99D-03 OVMax= 2.48D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.34D-04 CP: 1.00D+00 E= -539.854107994290 Delta-E= -0.000090200827 Rises=F Damp=T DIIS: error= 7.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -539.854107994290 IErMin= 2 ErrMin= 7.92D-04 ErrMax= 7.92D-04 EMaxC= 1.00D-01 BMatC= 8.76D-05 BMatP= 2.59D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.92D-03 Coeff-Com: -0.907D+00 0.191D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.900D+00 0.190D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.20D-04 MaxDP=7.52D-03 DE=-9.02D-05 OVMax= 7.30D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.46D-04 CP: 1.00D+00 3.00D+00 E= -539.854295974816 Delta-E= -0.000187980525 Rises=F Damp=F DIIS: error= 2.72D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -539.854295974816 IErMin= 3 ErrMin= 2.72D-04 ErrMax= 2.72D-04 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 8.76D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 Coeff-Com: -0.509D+00 0.958D+00 0.551D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.507D+00 0.955D+00 0.552D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.51D-05 MaxDP=9.62D-04 DE=-1.88D-04 OVMax= 1.59D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.48D-05 CP: 1.00D+00 3.00D+00 1.04D+00 E= -539.854305054368 Delta-E= -0.000009079552 Rises=F Damp=F DIIS: error= 7.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -539.854305054368 IErMin= 4 ErrMin= 7.25D-05 ErrMax= 7.25D-05 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 2.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01-0.341D-02 0.166D+00 0.826D+00 Coeff: 0.118D-01-0.341D-02 0.166D+00 0.826D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=6.54D-04 DE=-9.08D-06 OVMax= 1.15D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.89D-05 CP: 1.00D+00 3.00D+00 1.14D+00 1.03D+00 E= -539.854305780170 Delta-E= -0.000000725803 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -539.854305780170 IErMin= 5 ErrMin= 2.39D-05 ErrMax= 2.39D-05 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-01-0.550D-01 0.388D-01 0.364D+00 0.616D+00 Coeff: 0.365D-01-0.550D-01 0.388D-01 0.364D+00 0.616D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=7.88D-06 MaxDP=1.53D-04 DE=-7.26D-07 OVMax= 6.49D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.35D-06 CP: 1.00D+00 3.00D+00 1.16D+00 1.11D+00 1.02D+00 E= -539.854305835910 Delta-E= -0.000000055740 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -539.854305835910 IErMin= 6 ErrMin= 1.42D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-01-0.434D-01-0.481D-02 0.108D+00 0.467D+00 0.447D+00 Coeff: 0.272D-01-0.434D-01-0.481D-02 0.108D+00 0.467D+00 0.447D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.37D-06 MaxDP=8.61D-05 DE=-5.57D-08 OVMax= 3.23D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.59D-06 CP: 1.00D+00 3.00D+00 1.17D+00 1.14D+00 1.11D+00 CP: 6.60D-01 E= -539.854305874429 Delta-E= -0.000000038519 Rises=F Damp=F DIIS: error= 8.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -539.854305874429 IErMin= 7 ErrMin= 8.32D-06 ErrMax= 8.32D-06 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-01-0.205D-01-0.911D-02 0.553D-02 0.222D+00 0.278D+00 Coeff-Com: 0.511D+00 Coeff: 0.127D-01-0.205D-01-0.911D-02 0.553D-02 0.222D+00 0.278D+00 Coeff: 0.511D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=3.06D-05 DE=-3.85D-08 OVMax= 9.91D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.69D-07 CP: 1.00D+00 3.00D+00 1.17D+00 1.16D+00 1.13D+00 CP: 7.86D-01 1.06D+00 E= -539.854305879320 Delta-E= -0.000000004891 Rises=F Damp=F DIIS: error= 3.52D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -539.854305879320 IErMin= 8 ErrMin= 3.52D-06 ErrMax= 3.52D-06 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.235D-02-0.844D-03-0.313D-01-0.140D-01-0.158D-01 Coeff-Com: 0.253D+00 0.808D+00 Coeff: -0.141D-02 0.235D-02-0.844D-03-0.313D-01-0.140D-01-0.158D-01 Coeff: 0.253D+00 0.808D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=3.16D-05 DE=-4.89D-09 OVMax= 1.06D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.50D-07 CP: 1.00D+00 3.00D+00 1.17D+00 1.16D+00 1.16D+00 CP: 8.63D-01 1.31D+00 1.21D+00 E= -539.854305881862 Delta-E= -0.000000002542 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -539.854305881862 IErMin= 9 ErrMin= 2.61D-06 ErrMax= 2.61D-06 EMaxC= 1.00D-01 BMatC= 8.85D-10 BMatP= 2.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-02 0.325D-02 0.144D-02-0.144D-01-0.227D-01-0.587D-01 Coeff-Com: -0.268D-01 0.386D+00 0.734D+00 Coeff: -0.193D-02 0.325D-02 0.144D-02-0.144D-01-0.227D-01-0.587D-01 Coeff: -0.268D-01 0.386D+00 0.734D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=7.59D-07 MaxDP=1.90D-05 DE=-2.54D-09 OVMax= 6.32D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.51D-07 CP: 1.00D+00 3.00D+00 1.17D+00 1.17D+00 1.17D+00 CP: 8.72D-01 1.47D+00 1.60D+00 1.49D+00 E= -539.854305882809 Delta-E= -0.000000000947 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -539.854305882809 IErMin=10 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 5.81D-10 BMatP= 8.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-03 0.734D-03 0.216D-02 0.114D-01 0.304D-02-0.533D-01 Coeff-Com: -0.301D+00-0.283D+00 0.732D+00 0.889D+00 Coeff: -0.370D-03 0.734D-03 0.216D-02 0.114D-01 0.304D-02-0.533D-01 Coeff: -0.301D+00-0.283D+00 0.732D+00 0.889D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=2.46D-05 DE=-9.47D-10 OVMax= 8.84D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 3.00D+00 1.17D+00 1.17D+00 1.17D+00 CP: 9.35D-01 1.65D+00 2.06D+00 2.39D+00 1.26D+00 E= -539.854305883526 Delta-E= -0.000000000717 Rises=F Damp=F DIIS: error= 5.43D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -539.854305883526 IErMin=11 ErrMin= 5.43D-07 ErrMax= 5.43D-07 EMaxC= 1.00D-01 BMatC= 3.14D-11 BMatP= 5.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-03-0.585D-03 0.388D-04 0.338D-02 0.913D-02 0.249D-02 Coeff-Com: -0.291D-01-0.513D-01-0.856D-01 0.732D-02 0.114D+01 Coeff: 0.365D-03-0.585D-03 0.388D-04 0.338D-02 0.913D-02 0.249D-02 Coeff: -0.291D-01-0.513D-01-0.856D-01 0.732D-02 0.114D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=9.01D-06 DE=-7.17D-10 OVMax= 2.97D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.00D-08 CP: 1.00D+00 3.00D+00 1.17D+00 1.18D+00 1.17D+00 CP: 9.41D-01 1.71D+00 2.22D+00 2.72D+00 1.58D+00 CP: 1.39D+00 E= -539.854305883447 Delta-E= 0.000000000079 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -539.854305883526 IErMin=12 ErrMin= 1.77D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 3.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.454D-03-0.340D-03-0.224D-03 0.439D-02 0.107D-01 Coeff-Com: 0.317D-01 0.274D-01-0.163D+00-0.170D+00 0.638D+00 0.622D+00 Coeff: 0.272D-03-0.454D-03-0.340D-03-0.224D-03 0.439D-02 0.107D-01 Coeff: 0.317D-01 0.274D-01-0.163D+00-0.170D+00 0.638D+00 0.622D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=9.53D-08 MaxDP=2.29D-06 DE= 7.88D-11 OVMax= 7.39D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.57D-08 CP: 1.00D+00 3.00D+00 1.17D+00 1.18D+00 1.16D+00 CP: 9.47D-01 1.72D+00 2.26D+00 2.80D+00 1.64D+00 CP: 1.57D+00 1.14D+00 E= -539.854305883364 Delta-E= 0.000000000084 Rises=F Damp=F DIIS: error= 4.47D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -539.854305883526 IErMin=13 ErrMin= 4.47D-08 ErrMax= 4.47D-08 EMaxC= 1.00D-01 BMatC= 8.01D-13 BMatP= 1.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-06 0.509D-05-0.303D-04-0.674D-03-0.145D-02 0.100D-02 Coeff-Com: 0.792D-02 0.175D-01 0.224D-02-0.408D-01-0.123D+00 0.630D-01 Coeff-Com: 0.107D+01 Coeff: -0.294D-06 0.509D-05-0.303D-04-0.674D-03-0.145D-02 0.100D-02 Coeff: 0.792D-02 0.175D-01 0.224D-02-0.408D-01-0.123D+00 0.630D-01 Coeff: 0.107D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.39D-08 MaxDP=7.96D-07 DE= 8.39D-11 OVMax= 2.67D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 3.00D+00 1.17D+00 1.18D+00 1.16D+00 CP: 9.48D-01 1.73D+00 2.26D+00 2.82D+00 1.67D+00 CP: 1.64D+00 1.33D+00 1.15D+00 E= -539.854305883511 Delta-E= -0.000000000148 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -539.854305883526 IErMin=14 ErrMin= 1.12D-08 ErrMax= 1.12D-08 EMaxC= 1.00D-01 BMatC= 6.64D-14 BMatP= 8.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-04 0.302D-04 0.278D-04-0.871D-04-0.480D-03-0.575D-03 Coeff-Com: -0.162D-02 0.877D-03 0.132D-01 0.440D-02-0.624D-01-0.476D-01 Coeff-Com: 0.165D+00 0.930D+00 Coeff: -0.168D-04 0.302D-04 0.278D-04-0.871D-04-0.480D-03-0.575D-03 Coeff: -0.162D-02 0.877D-03 0.132D-01 0.440D-02-0.624D-01-0.476D-01 Coeff: 0.165D+00 0.930D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=9.45D-09 MaxDP=1.47D-07 DE=-1.48D-10 OVMax= 7.72D-07 SCF Done: E(UB+HF-LYP) = -539.854305884 A.U. after 14 cycles Convg = 0.9449D-08 -V/T = 2.5224 S**2 = 0.7607 KE= 3.546109637208D+02 PE=-2.137859133365D+03 EE= 7.820993748988D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7607, after 0.7501 Leave Link 502 at Tue Jun 3 09:43:26 2008, MaxMem= 6291456 cpu: 197.2 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 108 NOA= 41 NOB= 40 NVA= 67 NVB= 68 **** Warning!!: The smallest alpha delta epsilon is 0.30552084D-01 Leave Link 801 at Tue Jun 3 09:43:26 2008, MaxMem= 6291456 cpu: 0.0 (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= 1570 LenP2D= 7811. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 09:43:30 2008, MaxMem= 6291456 cpu: 3.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 13. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jun 3 09:43:30 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Jun 3 09:49:59 2008, MaxMem= 6291456 cpu: 387.6 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291376 using IRadAn= 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 1.36D-15 Conv= 1.00D-12. Inverted reduced A of dimension 49 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.161112D+03 2 0.166317D+00 0.131409D+03 3 -0.173867D+01 0.382001D+02 0.960676D+03 Isotropic polarizability for W= 0.000000 417.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 09:54:14 2008, MaxMem= 6291456 cpu: 253.3 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.19431 -10.08489 -10.08213 -10.06638 -10.06286 Alpha occ. eigenvalues -- -10.05306 -3.44349 -3.42820 -2.08308 -2.08185 Alpha occ. eigenvalues -- -2.08059 -2.06862 -2.06487 -2.06477 -0.78453 Alpha occ. eigenvalues -- -0.65179 -0.62215 -0.49502 -0.48083 -0.38814 Alpha occ. eigenvalues -- -0.33917 -0.32990 -0.29580 -0.27468 -0.25631 Alpha occ. eigenvalues -- -0.21971 -0.21084 -0.18251 -0.17895 -0.16905 Alpha occ. eigenvalues -- -0.16903 -0.15885 -0.15493 -0.15185 -0.15184 Alpha occ. eigenvalues -- -0.14700 -0.13757 -0.13301 -0.11512 -0.04847 Alpha occ. eigenvalues -- 0.03739 Alpha virt. eigenvalues -- 0.06794 0.09626 0.09868 0.12366 0.13130 Alpha virt. eigenvalues -- 0.13791 0.14065 0.14986 0.20720 0.21253 Alpha virt. eigenvalues -- 0.22726 0.24421 0.24983 0.26137 0.26533 Alpha virt. eigenvalues -- 0.27798 0.28543 0.30524 0.33671 0.35195 Alpha virt. eigenvalues -- 0.36329 0.37784 0.40456 0.42382 0.44540 Alpha virt. eigenvalues -- 0.46618 0.48094 0.49507 0.50240 0.50417 Alpha virt. eigenvalues -- 0.51401 0.54689 0.54935 0.56124 0.57331 Alpha virt. eigenvalues -- 0.61033 0.63410 0.69840 0.70051 0.70299 Alpha virt. eigenvalues -- 0.70878 0.72778 0.74853 0.76983 0.78363 Alpha virt. eigenvalues -- 0.78696 0.78927 0.83213 0.84303 0.85866 Alpha virt. eigenvalues -- 0.89671 0.96304 1.01065 1.01388 1.13794 Alpha virt. eigenvalues -- 1.18822 1.20369 1.23293 1.25357 1.28145 Alpha virt. eigenvalues -- 1.31796 1.34752 1.46552 1.52382 1.66180 Alpha virt. eigenvalues -- 1.85680 2.42278 Beta occ. eigenvalues -- -14.18787 -10.08289 -10.08011 -10.06708 -10.06347 Beta occ. eigenvalues -- -10.04701 -3.44318 -3.42815 -2.08281 -2.08167 Beta occ. eigenvalues -- -2.08024 -2.06855 -2.06484 -2.06472 -0.77452 Beta occ. eigenvalues -- -0.64317 -0.61798 -0.48454 -0.47886 -0.38525 Beta occ. eigenvalues -- -0.33608 -0.32655 -0.29482 -0.27056 -0.23812 Beta occ. eigenvalues -- -0.21738 -0.20820 -0.17975 -0.17863 -0.16859 Beta occ. eigenvalues -- -0.16854 -0.15693 -0.15173 -0.15172 -0.14863 Beta occ. eigenvalues -- -0.14666 -0.12217 -0.11602 -0.10997 -0.04642 Beta virt. eigenvalues -- 0.07031 0.09629 0.09780 0.11543 0.12756 Beta virt. eigenvalues -- 0.13238 0.13937 0.14178 0.15036 0.20752 Beta virt. eigenvalues -- 0.21349 0.22833 0.25064 0.26181 0.26648 Beta virt. eigenvalues -- 0.27266 0.27898 0.28636 0.30871 0.33780 Beta virt. eigenvalues -- 0.35313 0.36603 0.38005 0.40711 0.42496 Beta virt. eigenvalues -- 0.45272 0.46818 0.48363 0.49906 0.50643 Beta virt. eigenvalues -- 0.51437 0.52049 0.54997 0.55259 0.56235 Beta virt. eigenvalues -- 0.58324 0.61484 0.63675 0.70131 0.70317 Beta virt. eigenvalues -- 0.70535 0.71060 0.72891 0.75199 0.77170 Beta virt. eigenvalues -- 0.78499 0.78777 0.79302 0.84445 0.84523 Beta virt. eigenvalues -- 0.85986 0.89926 0.96518 1.01455 1.01678 Beta virt. eigenvalues -- 1.14010 1.19464 1.20413 1.23666 1.25620 Beta virt. eigenvalues -- 1.28320 1.31804 1.34840 1.46898 1.52424 Beta virt. eigenvalues -- 1.66299 1.86476 2.42426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.306296 0.527099 -0.116756 -0.007106 -0.151800 0.356565 2 C 0.527099 5.133063 0.432672 -0.056571 -0.006370 -0.067120 3 C -0.116756 0.432672 5.404795 0.434483 -0.118878 -0.010696 4 C -0.007106 -0.056571 0.434483 5.153001 0.523558 -0.067758 5 C -0.151800 -0.006370 -0.118878 0.523558 5.321634 0.358536 6 N 0.356565 -0.067120 -0.010696 -0.067758 0.358536 6.652312 7 H 0.003994 -0.017755 0.311804 -0.020436 0.003930 -0.000043 8 H 0.328632 -0.040988 0.006101 -0.001203 0.006046 -0.029959 9 H -0.018981 0.301847 -0.015044 0.006121 0.000412 0.003486 10 H 0.000335 0.006244 -0.013336 0.295046 -0.019612 0.003619 11 H 0.006280 -0.001313 0.005996 -0.043536 0.324300 -0.029313 12 Ag -0.013817 -0.002475 -0.000727 -0.003230 -0.015876 0.133291 13 Ag -0.004161 -0.001374 0.000659 -0.001410 -0.004396 -0.006257 7 8 9 10 11 12 1 C 0.003994 0.328632 -0.018981 0.000335 0.006280 -0.013817 2 C -0.017755 -0.040988 0.301847 0.006244 -0.001313 -0.002475 3 C 0.311804 0.006101 -0.015044 -0.013336 0.005996 -0.000727 4 C -0.020436 -0.001203 0.006121 0.295046 -0.043536 -0.003230 5 C 0.003930 0.006046 0.000412 -0.019612 0.324300 -0.015876 6 N -0.000043 -0.029959 0.003486 0.003619 -0.029313 0.133291 7 H 0.526307 -0.000079 -0.000355 -0.000235 -0.000082 0.000472 8 H -0.000079 0.521853 0.002192 0.000000 -0.000095 0.004325 9 H -0.000355 0.002192 0.532588 -0.000094 0.000000 0.001657 10 H -0.000235 0.000000 -0.000094 0.552333 0.002619 0.001864 11 H -0.000082 -0.000095 0.000000 0.002619 0.538178 0.005870 12 Ag 0.000472 0.004325 0.001657 0.001864 0.005870 18.741203 13 Ag 0.000007 0.000783 0.000095 0.000101 0.000955 0.241381 13 1 C -0.004161 2 C -0.001374 3 C 0.000659 4 C -0.001410 5 C -0.004396 6 N -0.006257 7 H 0.000007 8 H 0.000783 9 H 0.000095 10 H 0.000101 11 H 0.000955 12 Ag 0.241381 13 Ag 19.148156 Mulliken atomic charges: 1 1 C -0.216581 2 C -0.206959 3 C -0.321073 4 C -0.210957 5 C -0.221484 6 N -0.296663 7 H 0.192470 8 H 0.202392 9 H 0.186076 10 H 0.171115 11 H 0.190141 12 Ag -0.093939 13 Ag -0.374537 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014190 2 C -0.020883 3 C -0.128603 4 C -0.039842 5 C -0.031343 6 N -0.296663 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.093939 13 Ag -0.374537 Sum of Mulliken charges= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.199256 0.060563 -0.039142 0.011478 0.018899 -0.100566 2 C 0.060563 -0.004770 -0.110923 0.012174 0.011942 -0.016842 3 C -0.039142 -0.110923 0.732097 -0.106689 -0.039925 0.022681 4 C 0.011478 0.012174 -0.106689 -0.015930 0.060520 -0.016179 5 C 0.018899 0.011942 -0.039925 0.060520 0.201638 -0.101899 6 N -0.100566 -0.016842 0.022681 -0.016179 -0.101899 0.483415 7 H 0.000057 -0.001214 -0.002687 -0.001152 0.000069 0.000003 8 H -0.000207 -0.001648 0.000055 -0.000006 -0.000080 -0.000522 9 H -0.000854 0.001318 -0.000316 0.000050 0.000026 0.000024 10 H 0.000014 0.000056 -0.000347 0.001227 -0.000784 0.000027 11 H -0.000107 0.000000 0.000053 -0.001846 -0.000563 -0.000605 12 Ag -0.008207 -0.002734 0.000844 -0.003487 -0.009597 0.001090 13 Ag -0.003625 -0.001300 0.000717 -0.001287 -0.003692 0.001178 7 8 9 10 11 12 1 C 0.000057 -0.000207 -0.000854 0.000014 -0.000107 -0.008207 2 C -0.001214 -0.001648 0.001318 0.000056 0.000000 -0.002734 3 C -0.002687 0.000055 -0.000316 -0.000347 0.000053 0.000844 4 C -0.001152 -0.000006 0.000050 0.001227 -0.001846 -0.003487 5 C 0.000069 -0.000080 0.000026 -0.000784 -0.000563 -0.009597 6 N 0.000003 -0.000522 0.000024 0.000027 -0.000605 0.001090 7 H -0.027495 0.000002 0.000148 0.000152 0.000003 0.000074 8 H 0.000002 -0.009642 0.000216 0.000000 0.000004 0.001579 9 H 0.000148 0.000216 0.000385 0.000003 0.000000 0.000293 10 H 0.000152 0.000000 0.000003 0.000870 0.000236 0.000392 11 H 0.000003 0.000004 0.000000 0.000236 -0.009416 0.002249 12 Ag 0.000074 0.001579 0.000293 0.000392 0.002249 0.059649 13 Ag 0.000009 0.000788 0.000077 0.000073 0.000811 0.025440 13 1 C -0.003625 2 C -0.001300 3 C 0.000717 4 C -0.001287 5 C -0.003692 6 N 0.001178 7 H 0.000009 8 H 0.000788 9 H 0.000077 10 H 0.000073 11 H 0.000811 12 Ag 0.025440 13 Ag 0.072780 Mulliken atomic spin densities: 1 1 C 0.137560 2 C -0.053378 3 C 0.456417 4 C -0.061125 5 C 0.136554 6 N 0.271805 7 H -0.032031 8 H -0.009461 9 H 0.001368 10 H 0.001920 11 H -0.009182 12 Ag 0.067584 13 Ag 0.091969 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C -0.820178 2 C 0.834138 3 C -1.274530 4 C 0.801825 5 C -0.738476 6 N 1.264025 7 H -0.024934 8 H 0.005055 9 H 0.005090 10 H -0.010788 11 H -0.000715 12 Ag -0.358113 13 Ag -0.682400 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.815123 2 C 0.839228 3 C -1.299464 4 C 0.791037 5 C -0.739191 6 N 1.264025 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.358113 13 Ag -0.682400 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3817.9305 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.2178 Y= 0.4772 Z= 13.0196 Tot= 14.4360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.2411 YY= -86.8786 ZZ= -163.4241 XY= 0.5754 XZ= 15.8941 YZ= -4.2705 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 25.2735 YY= 25.6360 ZZ= -50.9094 XY= 0.5754 XZ= 15.8941 YZ= -4.2705 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -286.6529 YYY= 23.5508 ZZZ= 953.5795 XYY= -100.9988 XXY= 8.9934 XXZ= 191.6077 XZZ= -196.2988 YZZ= 26.7223 YYZ= 169.7967 XYZ= -5.3199 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.0046 YYYY= -151.8612 ZZZZ= -8718.0002 XXXY= 27.6056 XXXZ= 588.0513 YYYX= 25.3508 YYYZ= -137.8362 ZZZX= 1105.6494 ZZZY= -249.0953 XXYY= -213.9373 XXZZ= -1333.7442 YYZZ= -1085.9037 XXYZ= -55.0883 YYXZ= 185.4397 ZZXY= 32.4841 N-N= 4.612944888623D+02 E-N=-2.137859132872D+03 KE= 3.546109637208D+02 Exact polarizability: 161.112 0.166 131.409 -1.739 38.200 960.676 Approx polarizability: 246.281 0.378 187.357 2.842 63.1661492.096 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01443 16.22510 5.78952 5.41211 2 C(13) -0.01596 -17.94664 -6.40381 -5.98635 3 C(13) 0.06058 68.09847 24.29923 22.71520 4 C(13) -0.01692 -19.02144 -6.78732 -6.34487 5 C(13) 0.01440 16.19318 5.77813 5.40146 6 N(14) 0.09261 29.92301 10.67727 9.98124 7 H(1) -0.00714 -31.90405 -11.38416 -10.64205 8 H(1) -0.00276 -12.32306 -4.39717 -4.11053 9 H(1) 0.00029 1.29163 0.46089 0.43084 10 H(1) 0.00039 1.76421 0.62951 0.58848 11 H(1) -0.00273 -12.21925 -4.36013 -4.07590 12 Ag(107 0.00001 -0.00095 -0.00034 -0.00032 13 Ag(107 0.00000 -0.00055 -0.00019 -0.00018 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.080492 0.162866 -0.082375 2 Atom 0.008228 -0.023660 0.015432 3 Atom -0.242962 0.457980 -0.215019 4 Atom 0.012045 -0.030944 0.018899 5 Atom -0.078578 0.159866 -0.081288 6 Atom -0.357987 0.713655 -0.355668 7 Atom -0.031399 -0.000495 0.031893 8 Atom 0.010791 -0.005019 -0.005772 9 Atom 0.003396 -0.004238 0.000842 10 Atom 0.003257 -0.004218 0.000962 11 Atom 0.009978 -0.004871 -0.005107 12 Atom -0.004593 -0.001839 0.006432 13 Atom -0.000935 -0.000450 0.001386 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.029789 0.000218 0.028663 2 Atom -0.000005 0.003775 0.003163 3 Atom 0.001245 0.000525 0.102167 4 Atom -0.000242 -0.003699 0.000590 5 Atom -0.032234 -0.000957 0.030894 6 Atom -0.003908 0.000056 -0.101034 7 Atom -0.000148 0.001255 -0.005600 8 Atom -0.002001 0.010047 -0.000532 9 Atom -0.000125 -0.001083 -0.000501 10 Atom 0.000256 0.000554 -0.000531 11 Atom 0.002314 -0.010504 -0.000805 12 Atom -0.000323 0.000374 -0.008186 13 Atom -0.000030 -0.000152 -0.000135 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0881 -11.825 -4.220 -3.944 0.6058 -0.1609 0.7792 1 C(13) Bbb -0.0816 -10.944 -3.905 -3.651 0.7869 -0.0236 -0.6166 Bcc 0.1697 22.769 8.125 7.595 0.1176 0.9867 0.1123 Baa -0.0239 -3.209 -1.145 -1.071 0.0097 0.9967 -0.0811 2 C(13) Bbb 0.0067 0.894 0.319 0.298 0.9229 -0.0401 -0.3828 Bcc 0.0173 2.316 0.826 0.772 0.3848 0.0711 0.9203 Baa -0.2430 -32.605 -11.634 -10.876 0.9997 0.0021 -0.0263 3 C(13) Bbb -0.2302 -30.888 -11.021 -10.303 0.0263 -0.1469 0.9888 Bcc 0.4732 63.492 22.656 21.179 0.0018 0.9892 0.1469 Baa -0.0310 -4.154 -1.482 -1.385 0.0046 0.9999 -0.0115 4 C(13) Bbb 0.0104 1.400 0.499 0.467 0.9164 0.0004 0.4002 Bcc 0.0205 2.754 0.983 0.919 -0.4002 0.0124 0.9164 Baa -0.0873 -11.709 -4.178 -3.906 -0.5572 -0.1742 0.8119 5 C(13) Bbb -0.0807 -10.827 -3.863 -3.611 0.8203 0.0366 0.5708 Bcc 0.1679 22.536 8.041 7.517 -0.1291 0.9840 0.1225 Baa -0.3651 -14.083 -5.025 -4.698 0.0432 0.0933 0.9947 6 N(14) Bbb -0.3580 -13.807 -4.927 -4.605 0.9991 -0.0004 -0.0433 Bcc 0.7231 27.890 9.952 9.303 -0.0036 0.9956 -0.0932 Baa -0.0314 -16.766 -5.983 -5.593 0.9998 0.0012 -0.0197 7 H(1) Bbb -0.0014 -0.766 -0.273 -0.256 0.0021 0.9862 0.1656 Bcc 0.0329 17.532 6.256 5.848 0.0196 -0.1656 0.9860 Baa -0.0105 -5.622 -2.006 -1.875 -0.4305 -0.0694 0.8999 8 H(1) Bbb -0.0052 -2.771 -0.989 -0.924 0.0586 0.9928 0.1045 Bcc 0.0157 8.393 2.995 2.800 0.9007 -0.0977 0.4233 Baa -0.0043 -2.291 -0.817 -0.764 0.0307 0.9942 0.1035 9 H(1) Bbb 0.0005 0.267 0.095 0.089 0.3442 -0.1077 0.9327 Bcc 0.0038 2.024 0.722 0.675 0.9384 0.0070 -0.3455 Baa -0.0043 -2.286 -0.816 -0.763 -0.0414 0.9936 0.1049 10 H(1) Bbb 0.0009 0.480 0.171 0.160 -0.2159 -0.1114 0.9700 Bcc 0.0034 1.806 0.645 0.603 0.9755 0.0175 0.2192 Baa -0.0105 -5.612 -2.002 -1.872 0.4608 -0.0626 0.8853 11 H(1) Bbb -0.0051 -2.741 -0.978 -0.914 -0.0757 0.9911 0.1094 Bcc 0.0157 8.352 2.980 2.786 0.8843 0.1174 -0.4520 Baa -0.0069 0.149 0.053 0.050 0.0346 0.8517 0.5229 12 Ag(107 Bbb -0.0046 0.100 0.036 0.033 0.9989 -0.0136 -0.0440 Bcc 0.0115 -0.249 -0.089 -0.083 0.0303 -0.5238 0.8513 Baa -0.0009 0.021 0.007 0.007 0.9945 0.0788 0.0693 13 Ag(107 Bbb -0.0005 0.010 0.004 0.003 -0.0834 0.9943 0.0661 Bcc 0.0014 -0.030 -0.011 -0.010 -0.0637 -0.0715 0.9954 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 09:54:14 2008, MaxMem= 6291456 cpu: 0.6 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-2.44627490D+00 1.87758508D-01 5.12229326D+00 Polarizability= 1.61111876D+02 1.66317219D-01 1.31409212D+02 -1.73866762D+00 3.82000833D+01 9.60675583D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000462758 -0.000016059 0.000251769 2 6 -0.000467619 0.000033368 -0.000248449 3 6 0.000751480 -0.000015869 0.000034237 4 6 -0.000421468 -0.000009535 0.000198109 5 6 -0.000414812 0.000032258 -0.000173328 6 7 0.000830775 -0.000037074 -0.000066677 7 1 -0.000109415 -0.000005674 0.000013448 8 1 0.000193284 -0.000002013 0.000249177 9 1 0.000305791 0.000009933 -0.000222141 10 1 0.000361426 -0.000014038 0.000220063 11 1 0.000210872 0.000004284 -0.000264486 12 47 0.000333462 0.000019004 0.000003190 13 47 0.000778709 0.000001415 0.000005089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830775 RMS 0.000299908 Leave Link 716 at Tue Jun 3 09:54:14 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Tue Jun 3 09:54:14 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 460.9642425712 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 09:54:15 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= 1570 LenP2D= 7811. 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 09:54:18 2008, MaxMem= 6291456 cpu: 2.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 460.6339962802 hartrees. Leave Link 303 at Tue Jun 3 09:54:18 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7607 Leave Link 401 at Tue Jun 3 09:54:18 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 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. E= -539.845923932391 DIIS: error= 1.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -539.845923932391 IErMin= 1 ErrMin= 1.34D-03 ErrMax= 1.34D-03 EMaxC= 1.00D-01 BMatC= 2.59D-04 BMatP= 2.59D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 GapD= 0.030 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.51D-04 MaxDP=1.04D-02 OVMax= 2.49D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.38D-04 CP: 1.00D+00 E= -539.846014419822 Delta-E= -0.000090487431 Rises=F Damp=T DIIS: error= 7.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -539.846014419822 IErMin= 2 ErrMin= 7.91D-04 ErrMax= 7.91D-04 EMaxC= 1.00D-01 BMatC= 8.77D-05 BMatP= 2.59D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.91D-03 Coeff-Com: -0.894D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.887D+00 0.189D+01 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.24D-04 MaxDP=7.61D-03 DE=-9.05D-05 OVMax= 7.34D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.48D-04 CP: 1.00D+00 3.00D+00 E= -539.846202508983 Delta-E= -0.000188089161 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -539.846202508983 IErMin= 3 ErrMin= 2.67D-04 ErrMax= 2.67D-04 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 8.77D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03 Coeff-Com: -0.510D+00 0.966D+00 0.544D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.508D+00 0.963D+00 0.545D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=6.08D-05 MaxDP=1.16D-03 DE=-1.88D-04 OVMax= 4.18D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.08D-05 CP: 1.00D+00 3.00D+00 1.00D+00 E= -539.846212052910 Delta-E= -0.000009543927 Rises=F Damp=F DIIS: error= 6.62D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -539.846212052910 IErMin= 4 ErrMin= 6.62D-05 ErrMax= 6.62D-05 EMaxC= 1.00D-01 BMatC= 3.20D-06 BMatP= 3.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.689D-01 0.146D+00 0.240D+00 0.683D+00 Coeff: -0.689D-01 0.146D+00 0.240D+00 0.683D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.17D-05 MaxDP=6.73D-04 DE=-9.54D-06 OVMax= 2.58D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.48D-05 CP: 1.00D+00 3.00D+00 1.11D+00 8.10D-01 E= -539.846212593148 Delta-E= -0.000000540238 Rises=F Damp=F DIIS: error= 7.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -539.846212593148 IErMin= 4 ErrMin= 6.62D-05 ErrMax= 7.49D-05 EMaxC= 1.00D-01 BMatC= 2.50D-06 BMatP= 3.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-01-0.476D-01 0.946D-01 0.515D+00 0.403D+00 Coeff: 0.349D-01-0.476D-01 0.946D-01 0.515D+00 0.403D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=5.23D-04 DE=-5.40D-07 OVMax= 1.89D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 3.00D+00 1.12D+00 1.05D+00 6.93D-01 E= -539.846213442233 Delta-E= -0.000000849085 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -539.846213442233 IErMin= 6 ErrMin= 1.92D-05 ErrMax= 1.92D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 2.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-01-0.504D-01 0.571D-02 0.125D+00 0.224D+00 0.664D+00 Coeff: 0.321D-01-0.504D-01 0.571D-02 0.125D+00 0.224D+00 0.664D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=6.22D-06 MaxDP=1.29D-04 DE=-8.49D-07 OVMax= 3.73D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.48D-06 CP: 1.00D+00 3.00D+00 1.14D+00 1.12D+00 7.71D-01 CP: 1.09D+00 E= -539.846213497230 Delta-E= -0.000000054998 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -539.846213497230 IErMin= 7 ErrMin= 1.27D-05 ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 4.22D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-01-0.303D-01-0.101D-01-0.118D-02 0.111D+00 0.463D+00 Coeff-Com: 0.449D+00 Coeff: 0.188D-01-0.303D-01-0.101D-01-0.118D-02 0.111D+00 0.463D+00 Coeff: 0.449D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=4.40D-05 DE=-5.50D-08 OVMax= 1.18D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 3.00D+00 1.15D+00 1.13D+00 8.12D-01 CP: 1.13D+00 1.04D+00 E= -539.846213514846 Delta-E= -0.000000017616 Rises=F Damp=F DIIS: error= 4.47D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -539.846213514846 IErMin= 8 ErrMin= 4.47D-06 ErrMax= 4.47D-06 EMaxC= 1.00D-01 BMatC= 6.67D-09 BMatP= 4.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.192D-02-0.241D-02-0.487D-01-0.823D-03 0.169D-02 Coeff-Com: 0.107D+00 0.942D+00 Coeff: -0.113D-02 0.192D-02-0.241D-02-0.487D-01-0.823D-03 0.169D-02 Coeff: 0.107D+00 0.942D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=5.11D-05 DE=-1.76D-08 OVMax= 2.19D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 9.12D-07 CP: 1.00D+00 3.00D+00 1.15D+00 1.16D+00 8.24D-01 CP: 1.24D+00 1.41D+00 1.34D+00 E= -539.846213520849 Delta-E= -0.000000006002 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -539.846213520849 IErMin= 9 ErrMin= 2.96D-06 ErrMax= 2.96D-06 EMaxC= 1.00D-01 BMatC= 3.01D-09 BMatP= 6.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-02 0.696D-02 0.220D-02-0.282D-01-0.148D-01-0.951D-01 Coeff-Com: -0.952D-01 0.539D+00 0.689D+00 Coeff: -0.420D-02 0.696D-02 0.220D-02-0.282D-01-0.148D-01-0.951D-01 Coeff: -0.952D-01 0.539D+00 0.689D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=3.01D-05 DE=-6.00D-09 OVMax= 8.54D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.84D-07 CP: 1.00D+00 3.00D+00 1.15D+00 1.16D+00 8.38D-01 CP: 1.27D+00 1.56D+00 1.70D+00 1.47D+00 E= -539.846213523254 Delta-E= -0.000000002405 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -539.846213523254 IErMin=10 ErrMin= 2.61D-06 ErrMax= 2.61D-06 EMaxC= 1.00D-01 BMatC= 7.52D-10 BMatP= 3.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-03 0.841D-03 0.200D-02 0.112D-01 0.223D-02-0.189D-01 Coeff-Com: -0.142D+00-0.329D+00 0.361D+00 0.111D+01 Coeff: -0.449D-03 0.841D-03 0.200D-02 0.112D-01 0.223D-02-0.189D-01 Coeff: -0.142D+00-0.329D+00 0.361D+00 0.111D+01 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=2.91D-05 DE=-2.41D-09 OVMax= 1.05D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.19D-07 CP: 1.00D+00 3.00D+00 1.15D+00 1.17D+00 8.40D-01 CP: 1.29D+00 1.75D+00 2.05D+00 2.14D+00 1.64D+00 E= -539.846213524208 Delta-E= -0.000000000954 Rises=F Damp=F DIIS: error= 5.12D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -539.846213524208 IErMin=11 ErrMin= 5.12D-07 ErrMax= 5.12D-07 EMaxC= 1.00D-01 BMatC= 4.97D-11 BMatP= 7.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-03-0.523D-03 0.359D-03 0.520D-02 0.205D-02 0.968D-02 Coeff-Com: -0.229D-01-0.122D+00 0.811D-01 0.146D+00 0.901D+00 Coeff: 0.344D-03-0.523D-03 0.359D-03 0.520D-02 0.205D-02 0.968D-02 Coeff: -0.229D-01-0.122D+00 0.811D-01 0.146D+00 0.901D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=6.82D-06 DE=-9.54D-10 OVMax= 1.78D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.83D-08 CP: 1.00D+00 3.00D+00 1.15D+00 1.17D+00 8.38D-01 CP: 1.29D+00 1.76D+00 2.08D+00 2.25D+00 1.86D+00 CP: 1.43D+00 E= -539.846213523931 Delta-E= 0.000000000277 Rises=F Damp=F DIIS: error= 4.42D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -539.846213524208 IErMin=12 ErrMin= 4.42D-07 ErrMax= 4.42D-07 EMaxC= 1.00D-01 BMatC= 2.81D-11 BMatP= 4.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-03-0.535D-03-0.483D-03-0.111D-02-0.485D-03 0.116D-01 Coeff-Com: 0.344D-01 0.321D-01-0.447D-01-0.346D+00 0.495D+00 0.820D+00 Coeff: 0.320D-03-0.535D-03-0.483D-03-0.111D-02-0.485D-03 0.116D-01 Coeff: 0.344D-01 0.321D-01-0.447D-01-0.346D+00 0.495D+00 0.820D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=4.72D-06 DE= 2.77D-10 OVMax= 1.41D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.81D-08 CP: 1.00D+00 3.00D+00 1.15D+00 1.17D+00 8.39D-01 CP: 1.29D+00 1.77D+00 2.11D+00 2.31D+00 2.06D+00 CP: 1.87D+00 1.53D+00 E= -539.846213523898 Delta-E= 0.000000000033 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -539.846213524208 IErMin=13 ErrMin= 1.54D-07 ErrMax= 1.54D-07 EMaxC= 1.00D-01 BMatC= 6.02D-12 BMatP= 2.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-04 0.788D-04-0.252D-05-0.108D-02-0.118D-02-0.221D-02 Coeff-Com: 0.445D-02 0.203D-01 0.192D-01-0.497D-01-0.229D+00-0.285D-01 Coeff-Com: 0.127D+01 Coeff: -0.426D-04 0.788D-04-0.252D-05-0.108D-02-0.118D-02-0.221D-02 Coeff: 0.445D-02 0.203D-01 0.192D-01-0.497D-01-0.229D+00-0.285D-01 Coeff: 0.127D+01 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=9.94D-08 MaxDP=2.11D-06 DE= 3.30D-11 OVMax= 7.59D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 3.00D+00 1.15D+00 1.17D+00 8.40D-01 CP: 1.29D+00 1.78D+00 2.11D+00 2.31D+00 2.16D+00 CP: 2.14D+00 2.05D+00 1.56D+00 E= -539.846213523415 Delta-E= 0.000000000483 Rises=F Damp=F DIIS: error= 6.92D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -539.846213524208 IErMin=14 ErrMin= 6.92D-08 ErrMax= 6.92D-08 EMaxC= 1.00D-01 BMatC= 7.36D-13 BMatP= 6.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-04 0.912D-04 0.754D-04-0.163D-05-0.364D-03-0.133D-02 Coeff-Com: -0.456D-02-0.436D-02 0.160D-01 0.301D-01-0.962D-01-0.111D+00 Coeff-Com: 0.183D+00 0.988D+00 Coeff: -0.530D-04 0.912D-04 0.754D-04-0.163D-05-0.364D-03-0.133D-02 Coeff: -0.456D-02-0.436D-02 0.160D-01 0.301D-01-0.962D-01-0.111D+00 Coeff: 0.183D+00 0.988D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=6.86D-07 DE= 4.83D-10 OVMax= 2.58D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 3.00D+00 1.15D+00 1.17D+00 8.40D-01 CP: 1.29D+00 1.78D+00 2.11D+00 2.31D+00 2.18D+00 CP: 2.20D+00 2.25D+00 1.78D+00 1.34D+00 E= -539.846213523263 Delta-E= 0.000000000152 Rises=F Damp=F DIIS: error= 2.40D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=11 EnMin= -539.846213524208 IErMin=15 ErrMin= 2.40D-08 ErrMax= 2.40D-08 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 7.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-04 0.223D-04 0.306D-04 0.150D-03 0.961D-04 0.367D-04 Coeff-Com: -0.240D-02-0.510D-02 0.455D-02 0.181D-01 0.677D-03-0.385D-01 Coeff-Com: -0.158D+00 0.357D+00 0.823D+00 Coeff: -0.135D-04 0.223D-04 0.306D-04 0.150D-03 0.961D-04 0.367D-04 Coeff: -0.240D-02-0.510D-02 0.455D-02 0.181D-01 0.677D-03-0.385D-01 Coeff: -0.158D+00 0.357D+00 0.823D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=2.73D-07 DE= 1.52D-10 OVMax= 1.16D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.29D-09 CP: 1.00D+00 3.00D+00 1.15D+00 1.17D+00 8.40D-01 CP: 1.29D+00 1.78D+00 2.11D+00 2.31D+00 2.20D+00 CP: 2.22D+00 2.31D+00 1.88D+00 1.58D+00 9.66D-01 E= -539.846213522945 Delta-E= 0.000000000318 Rises=F Damp=F DIIS: error= 1.42D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=11 EnMin= -539.846213524208 IErMin=16 ErrMin= 1.42D-08 ErrMax= 1.42D-08 EMaxC= 1.00D-01 BMatC= 6.35D-14 BMatP= 1.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-05-0.847D-05-0.283D-06 0.124D-03 0.135D-03 0.467D-03 Coeff-Com: -0.513D-03-0.299D-02-0.808D-03 0.302D-02 0.326D-01 0.580D-02 Coeff-Com: -0.171D+00 0.183D-01 0.512D+00 0.603D+00 Coeff: 0.431D-05-0.847D-05-0.283D-06 0.124D-03 0.135D-03 0.467D-03 Coeff: -0.513D-03-0.299D-02-0.808D-03 0.302D-02 0.326D-01 0.580D-02 Coeff: -0.171D+00 0.183D-01 0.512D+00 0.603D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.09D-09 MaxDP=1.33D-07 DE= 3.18D-10 OVMax= 3.86D-07 SCF Done: E(UB+HF-LYP) = -539.846213523 A.U. after 16 cycles Convg = 0.5090D-08 -V/T = 2.5224 S**2 = 0.7607 KE= 3.546093510545D+02 PE=-2.137167341506D+03 EE= 7.820777806479D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7607, after 0.7501 Leave Link 502 at Tue Jun 3 09:58:03 2008, MaxMem= 6291456 cpu: 224.2 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 108 NOA= 41 NOB= 40 NVA= 67 NVB= 68 **** Warning!!: The smallest alpha delta epsilon is 0.30321559D-01 Leave Link 801 at Tue Jun 3 09:58:04 2008, MaxMem= 6291456 cpu: 0.0 (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= 1570 LenP2D= 7811. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 09:58:07 2008, MaxMem= 6291456 cpu: 3.4 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 13. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jun 3 09:58:14 2008, MaxMem= 6291456 cpu: 0.2 (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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Jun 3 10:04:54 2008, MaxMem= 6291456 cpu: 387.0 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291376 using IRadAn= 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 1.37D-15 Conv= 1.00D-12. Inverted reduced A of dimension 49 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.163667D+03 2 0.166597D+01 0.132279D+03 3 0.374183D+02 0.392597D+02 0.977071D+03 Isotropic polarizability for W= 0.000000 424.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 10:09:08 2008, MaxMem= 6291456 cpu: 252.4 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.18667 -10.07709 -10.07439 -10.05851 -10.05508 Alpha occ. eigenvalues -- -10.04540 -3.43532 -3.42000 -2.07492 -2.07368 Alpha occ. eigenvalues -- -2.07242 -2.06041 -2.05667 -2.05656 -0.77677 Alpha occ. eigenvalues -- -0.64399 -0.61434 -0.48718 -0.47300 -0.38029 Alpha occ. eigenvalues -- -0.33125 -0.32211 -0.28795 -0.26682 -0.24845 Alpha occ. eigenvalues -- -0.21186 -0.20283 -0.17438 -0.17078 -0.16089 Alpha occ. eigenvalues -- -0.16086 -0.15071 -0.14684 -0.14365 -0.14364 Alpha occ. eigenvalues -- -0.13881 -0.12951 -0.12513 -0.10708 -0.04038 Alpha occ. eigenvalues -- 0.04544 Alpha virt. eigenvalues -- 0.07576 0.10424 0.10665 0.13153 0.13921 Alpha virt. eigenvalues -- 0.14573 0.14841 0.15792 0.21524 0.22057 Alpha virt. eigenvalues -- 0.23531 0.25217 0.25786 0.26944 0.27336 Alpha virt. eigenvalues -- 0.28602 0.29360 0.31327 0.34466 0.36002 Alpha virt. eigenvalues -- 0.37129 0.38586 0.41257 0.43181 0.45337 Alpha virt. eigenvalues -- 0.47420 0.48894 0.50299 0.51027 0.51235 Alpha virt. eigenvalues -- 0.52197 0.55485 0.55728 0.56912 0.58132 Alpha virt. eigenvalues -- 0.61821 0.64197 0.70640 0.70859 0.71111 Alpha virt. eigenvalues -- 0.71684 0.73582 0.75649 0.77786 0.79176 Alpha virt. eigenvalues -- 0.79504 0.79724 0.84013 0.85090 0.86676 Alpha virt. eigenvalues -- 0.90468 0.97104 1.01868 1.02193 1.14597 Alpha virt. eigenvalues -- 1.19621 1.21166 1.24092 1.26142 1.28947 Alpha virt. eigenvalues -- 1.32597 1.35552 1.47351 1.53181 1.66978 Alpha virt. eigenvalues -- 1.86468 2.43078 Beta occ. eigenvalues -- -14.18027 -10.07510 -10.07237 -10.05921 -10.05569 Beta occ. eigenvalues -- -10.03939 -3.43502 -3.41994 -2.07465 -2.07349 Beta occ. eigenvalues -- -2.07206 -2.06033 -2.05664 -2.05652 -0.76684 Beta occ. eigenvalues -- -0.63543 -0.61019 -0.47677 -0.47104 -0.37742 Beta occ. eigenvalues -- -0.32819 -0.31878 -0.28697 -0.26273 -0.23038 Beta occ. eigenvalues -- -0.20956 -0.20018 -0.17161 -0.17045 -0.16042 Beta occ. eigenvalues -- -0.16036 -0.14879 -0.14353 -0.14352 -0.14047 Beta occ. eigenvalues -- -0.13846 -0.11438 -0.10820 -0.10200 -0.03827 Beta virt. eigenvalues -- 0.07825 0.10427 0.10576 0.12314 0.13542 Beta virt. eigenvalues -- 0.14031 0.14727 0.14953 0.15842 0.21557 Beta virt. eigenvalues -- 0.22153 0.23639 0.25870 0.26977 0.27451 Beta virt. eigenvalues -- 0.28056 0.28703 0.29452 0.31673 0.34574 Beta virt. eigenvalues -- 0.36124 0.37401 0.38807 0.41510 0.43294 Beta virt. eigenvalues -- 0.46063 0.47622 0.49159 0.50693 0.51446 Beta virt. eigenvalues -- 0.52233 0.52843 0.55792 0.56047 0.57023 Beta virt. eigenvalues -- 0.59118 0.62270 0.64460 0.70932 0.71129 Beta virt. eigenvalues -- 0.71347 0.71863 0.73696 0.75991 0.77975 Beta virt. eigenvalues -- 0.79314 0.79587 0.80095 0.85238 0.85309 Beta virt. eigenvalues -- 0.86799 0.90721 0.97318 1.02257 1.02483 Beta virt. eigenvalues -- 1.14814 1.20259 1.21209 1.24463 1.26403 Beta virt. eigenvalues -- 1.29121 1.32605 1.35638 1.47696 1.53223 Beta virt. eigenvalues -- 1.67096 1.87258 2.43228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.320705 0.522667 -0.118433 -0.006569 -0.151862 0.358161 2 C 0.522667 5.153314 0.435113 -0.056665 -0.007161 -0.067612 3 C -0.118433 0.435113 5.401413 0.433796 -0.116536 -0.010922 4 C -0.006569 -0.056665 0.433796 5.131191 0.526852 -0.066839 5 C -0.151862 -0.007161 -0.116536 0.526852 5.306334 0.358212 6 N 0.358161 -0.067612 -0.010922 -0.066839 0.358212 6.651083 7 H 0.003913 -0.020492 0.311973 -0.017766 0.004002 -0.000042 8 H 0.324503 -0.043680 0.005991 -0.001309 0.006253 -0.029473 9 H -0.019548 0.295282 -0.013408 0.006233 0.000333 0.003606 10 H 0.000419 0.006115 -0.015021 0.301944 -0.019100 0.003498 11 H 0.006059 -0.001202 0.006083 -0.040879 0.328541 -0.029838 12 Ag -0.016021 -0.003277 -0.000758 -0.002501 -0.013701 0.132474 13 Ag -0.004585 -0.001461 0.000676 -0.001406 -0.004275 -0.006241 7 8 9 10 11 12 1 C 0.003913 0.324503 -0.019548 0.000419 0.006059 -0.016021 2 C -0.020492 -0.043680 0.295282 0.006115 -0.001202 -0.003277 3 C 0.311973 0.005991 -0.013408 -0.015021 0.006083 -0.000758 4 C -0.017766 -0.001309 0.006233 0.301944 -0.040879 -0.002501 5 C 0.004002 0.006253 0.000333 -0.019100 0.328541 -0.013701 6 N -0.000042 -0.029473 0.003606 0.003498 -0.029838 0.132474 7 H 0.525628 -0.000082 -0.000245 -0.000366 -0.000079 0.000471 8 H -0.000082 0.537947 0.002605 0.000000 -0.000095 0.005940 9 H -0.000245 0.002605 0.551617 -0.000094 0.000000 0.001875 10 H -0.000366 0.000000 -0.000094 0.532193 0.002191 0.001653 11 H -0.000079 -0.000095 0.000000 0.002191 0.521418 0.004273 12 Ag 0.000471 0.005940 0.001875 0.001653 0.004273 18.743373 13 Ag 0.000007 0.000983 0.000105 0.000097 0.000825 0.242283 13 1 C -0.004585 2 C -0.001461 3 C 0.000676 4 C -0.001406 5 C -0.004275 6 N -0.006241 7 H 0.000007 8 H 0.000983 9 H 0.000105 10 H 0.000097 11 H 0.000825 12 Ag 0.242283 13 Ag 19.150852 Mulliken atomic charges: 1 1 C -0.219410 2 C -0.210941 3 C -0.319966 4 C -0.206083 5 C -0.217892 6 N -0.296067 7 H 0.193077 8 H 0.190415 9 H 0.171639 10 H 0.186470 11 H 0.202703 12 Ag -0.096086 13 Ag -0.377859 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.028995 2 C -0.039302 3 C -0.126889 4 C -0.019613 5 C -0.015190 6 N -0.296067 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.096086 13 Ag -0.377859 Sum of Mulliken charges= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.200198 0.060091 -0.039601 0.011813 0.018778 -0.100940 2 C 0.060091 -0.015745 -0.105867 0.012042 0.011398 -0.016025 3 C -0.039601 -0.105867 0.726589 -0.109700 -0.038892 0.022471 4 C 0.011813 0.012042 -0.109700 -0.005655 0.060014 -0.016648 5 C 0.018778 0.011398 -0.038892 0.060014 0.198757 -0.099869 6 N -0.100940 -0.016025 0.022471 -0.016648 -0.099869 0.479602 7 H 0.000070 -0.001136 -0.002700 -0.001202 0.000057 0.000003 8 H -0.000637 -0.001854 0.000051 0.000000 -0.000105 -0.000612 9 H -0.000781 0.001196 -0.000353 0.000056 0.000015 0.000028 10 H 0.000027 0.000051 -0.000325 0.001287 -0.000840 0.000024 11 H -0.000080 -0.000005 0.000053 -0.001650 -0.000219 -0.000539 12 Ag -0.009644 -0.003516 0.000806 -0.002740 -0.008112 0.000910 13 Ag -0.003874 -0.001343 0.000734 -0.001344 -0.003735 0.001083 7 8 9 10 11 12 1 C 0.000070 -0.000637 -0.000781 0.000027 -0.000080 -0.009644 2 C -0.001136 -0.001854 0.001196 0.000051 -0.000005 -0.003516 3 C -0.002700 0.000051 -0.000353 -0.000325 0.000053 0.000806 4 C -0.001202 0.000000 0.000056 0.001287 -0.001650 -0.002740 5 C 0.000057 -0.000105 0.000015 -0.000840 -0.000219 -0.008112 6 N 0.000003 -0.000612 0.000028 0.000024 -0.000539 0.000910 7 H -0.027279 0.000003 0.000151 0.000147 0.000002 0.000076 8 H 0.000003 -0.009297 0.000238 0.000000 0.000004 0.002288 9 H 0.000151 0.000238 0.000884 0.000003 0.000000 0.000403 10 H 0.000147 0.000000 0.000003 0.000451 0.000216 0.000300 11 H 0.000002 0.000004 0.000000 0.000216 -0.009582 0.001568 12 Ag 0.000076 0.002288 0.000403 0.000300 0.001568 0.060863 13 Ag 0.000009 0.000862 0.000078 0.000080 0.000817 0.026169 13 1 C -0.003874 2 C -0.001343 3 C 0.000734 4 C -0.001344 5 C -0.003735 6 N 0.001083 7 H 0.000009 8 H 0.000862 9 H 0.000078 10 H 0.000080 11 H 0.000817 12 Ag 0.026169 13 Ag 0.077043 Mulliken atomic spin densities: 1 1 C 0.135419 2 C -0.060713 3 C 0.453267 4 C -0.053727 5 C 0.137246 6 N 0.269489 7 H -0.031799 8 H -0.009059 9 H 0.001918 10 H 0.001420 11 H -0.009414 12 Ag 0.069372 13 Ag 0.096581 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C -0.752554 2 C 0.819171 3 C -1.290288 4 C 0.850367 5 C -0.845204 6 N 1.307592 7 H -0.024690 8 H -0.000618 9 H -0.009983 10 H 0.004968 11 H 0.004318 12 Ag -0.376525 13 Ag -0.686554 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.753172 2 C 0.809188 3 C -1.314979 4 C 0.855335 5 C -0.840886 6 N 1.307592 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.376525 13 Ag -0.686554 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3816.0688 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6626 Y= 0.4859 Z= 13.1882 Tot= 13.9966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.7298 YY= -86.9151 ZZ= -164.3949 XY= 0.4108 XZ= 11.6632 YZ= -4.3228 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 27.9502 YY= 24.7648 ZZ= -52.7150 XY= 0.4108 XZ= 11.6632 YZ= -4.3228 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -272.1781 YYY= 23.6054 ZZZ= 961.7862 XYY= -98.7958 XXY= 8.6640 XXZ= 182.8485 XZZ= -167.6288 YZZ= 27.0211 YYZ= 170.1866 XYZ= -4.0883 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.6638 YYYY= -152.2964 ZZZZ= -8782.1417 XXXY= 26.3237 XXXZ= 550.4057 YYYX= 24.3027 YYYZ= -138.1679 ZZZX= 939.2808 ZZZY= -251.3659 XXYY= -209.1341 XXZZ= -1273.4437 YYZZ= -1088.4457 XXYZ= -52.5239 YYXZ= 176.8594 ZZXY= 24.7840 N-N= 4.606339962802D+02 E-N=-2.137167339907D+03 KE= 3.546093510545D+02 Exact polarizability: 163.667 1.666 132.279 37.418 39.260 977.071 Approx polarizability: 249.566 2.766 188.420 53.567 66.2621542.943 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01432 16.09762 5.74403 5.36959 2 C(13) -0.01679 -18.87204 -6.73401 -6.29503 3 C(13) 0.06020 67.68071 24.15016 22.57586 4 C(13) -0.01593 -17.90441 -6.38874 -5.97227 5 C(13) 0.01444 16.23814 5.79417 5.41646 6 N(14) 0.09255 29.90186 10.66973 9.97419 7 H(1) -0.00709 -31.70653 -11.31368 -10.57616 8 H(1) -0.00272 -12.13738 -4.33092 -4.04859 9 H(1) 0.00039 1.75939 0.62779 0.58687 10 H(1) 0.00030 1.34390 0.47954 0.44828 11 H(1) -0.00275 -12.28028 -4.38191 -4.09626 12 Ag(107 0.00001 -0.00100 -0.00036 -0.00033 13 Ag(107 0.00000 -0.00056 -0.00020 -0.00019 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.078104 0.158864 -0.080760 2 Atom 0.012239 -0.030734 0.018495 3 Atom -0.241357 0.454949 -0.213592 4 Atom 0.008219 -0.024228 0.016009 5 Atom -0.080066 0.162256 -0.082190 6 Atom -0.354950 0.707847 -0.352897 7 Atom -0.031187 -0.000498 0.031685 8 Atom 0.010691 -0.004863 -0.005828 9 Atom 0.003186 -0.004192 0.001006 10 Atom 0.003423 -0.004213 0.000789 11 Atom 0.009941 -0.004974 -0.004967 12 Atom -0.004422 -0.001743 0.006165 13 Atom -0.000924 -0.000464 0.001389 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.032955 0.000844 0.029473 2 Atom 0.000440 0.003925 0.000662 3 Atom 0.000397 0.000218 0.101416 4 Atom 0.000238 -0.003493 0.003131 5 Atom -0.029861 -0.000480 0.029624 6 Atom -0.003713 0.000362 -0.104442 7 Atom -0.000165 0.001169 -0.005581 8 Atom -0.002304 0.009824 -0.000704 9 Atom -0.000253 -0.000638 -0.000516 10 Atom 0.000134 0.000945 -0.000501 11 Atom 0.002020 -0.010603 -0.000642 12 Atom -0.000086 0.000137 -0.008295 13 Atom 0.000022 0.000267 -0.000162 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0866 -11.627 -4.149 -3.878 0.5935 -0.1740 0.7858 1 C(13) Bbb -0.0802 -10.760 -3.839 -3.589 0.7938 -0.0346 -0.6072 Bcc 0.1668 22.387 7.988 7.468 0.1328 0.9841 0.1176 Baa -0.0307 -4.126 -1.472 -1.376 -0.0091 0.9999 -0.0127 2 C(13) Bbb 0.0103 1.389 0.495 0.463 0.9008 0.0026 -0.4342 Bcc 0.0204 2.737 0.977 0.913 0.4341 0.0154 0.9007 Baa -0.2414 -32.388 -11.557 -10.803 0.9999 0.0012 -0.0124 3 C(13) Bbb -0.2286 -30.681 -10.948 -10.234 0.0124 -0.1467 0.9891 Bcc 0.4700 63.069 22.505 21.038 0.0006 0.9892 0.1468 Baa -0.0245 -3.285 -1.172 -1.096 -0.0156 0.9968 -0.0784 4 C(13) Bbb 0.0069 0.931 0.332 0.311 0.9371 0.0420 0.3464 Bcc 0.0175 2.354 0.840 0.785 -0.3486 0.0681 0.9348 Baa -0.0879 -11.794 -4.208 -3.934 -0.5751 -0.1636 0.8016 5 C(13) Bbb -0.0814 -10.929 -3.900 -3.645 0.8095 0.0279 0.5864 Bcc 0.1693 22.723 8.108 7.580 -0.1183 0.9861 0.1164 Baa -0.3631 -14.003 -4.997 -4.671 0.0000 0.0971 0.9953 6 N(14) Bbb -0.3550 -13.690 -4.885 -4.567 1.0000 0.0035 -0.0003 Bcc 0.7180 27.693 9.882 9.238 -0.0035 0.9953 -0.0971 Baa -0.0312 -16.652 -5.942 -5.554 0.9998 0.0020 -0.0184 7 H(1) Bbb -0.0014 -0.767 -0.274 -0.256 0.0010 0.9861 0.1661 Bcc 0.0326 17.419 6.216 5.810 0.0185 -0.1661 0.9859 Baa -0.0104 -5.562 -1.985 -1.855 -0.4266 -0.0625 0.9023 8 H(1) Bbb -0.0051 -2.732 -0.975 -0.911 0.0787 0.9913 0.1059 Bcc 0.0155 8.294 2.959 2.767 0.9010 -0.1162 0.4180 Baa -0.0043 -2.271 -0.810 -0.757 0.0425 0.9938 0.1026 9 H(1) Bbb 0.0009 0.478 0.170 0.159 0.2552 -0.1101 0.9606 Bcc 0.0034 1.793 0.640 0.598 0.9659 -0.0147 -0.2583 Baa -0.0043 -2.278 -0.813 -0.760 -0.0301 0.9941 0.1040 10 H(1) Bbb 0.0005 0.289 0.103 0.096 -0.3054 -0.1082 0.9461 Bcc 0.0037 1.989 0.710 0.663 0.9518 -0.0033 0.3069 Baa -0.0105 -5.601 -1.999 -1.868 0.4647 -0.0673 0.8829 11 H(1) Bbb -0.0052 -2.754 -0.983 -0.918 -0.0582 0.9926 0.1063 Bcc 0.0157 8.355 2.981 2.787 0.8836 0.1007 -0.4573 Baa -0.0070 0.151 0.054 0.050 -0.0003 0.8457 0.5337 12 Ag(107 Bbb -0.0044 0.096 0.034 0.032 0.9999 0.0057 -0.0085 Bcc 0.0114 -0.247 -0.088 -0.083 0.0102 -0.5337 0.8456 Baa -0.0010 0.021 0.007 0.007 0.9895 -0.0827 -0.1183 13 Ag(107 Bbb -0.0005 0.010 0.004 0.003 0.0917 0.9931 0.0732 Bcc 0.0014 -0.031 -0.011 -0.010 0.1114 -0.0833 0.9903 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 10:09:08 2008, MaxMem= 6291456 cpu: 0.5 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-1.83441856D+00 1.91161080D-01 5.18862934D+00 Polarizability= 1.63666974D+02 1.66597426D+00 1.32279395D+02 3.74183466D+01 3.92596790D+01 9.77071404D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000589197 0.000055237 -0.000380691 2 6 0.000535112 -0.000046743 0.000381462 3 6 -0.000735601 0.000013375 -0.000189486 4 6 0.000367401 -0.000005868 -0.000063721 5 6 0.000280013 0.000009030 0.000025638 6 7 -0.000826136 0.000015093 0.000327314 7 1 0.000127132 -0.000003345 -0.000018254 8 1 -0.000206717 -0.000000194 -0.000247320 9 1 -0.000312807 -0.000013950 0.000243213 10 1 -0.000331192 0.000012348 -0.000221485 11 1 -0.000203559 -0.000002967 0.000243070 12 47 -0.000351480 -0.000034394 -0.000040580 13 47 -0.000821088 0.000002377 -0.000059160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826136 RMS 0.000314420 Leave Link 716 at Tue Jun 3 10:09:08 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Tue Jun 3 10:09:08 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 460.9642425712 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 10:09:09 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= 1570 LenP2D= 7811. 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 10:09:12 2008, MaxMem= 6291456 cpu: 2.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 460.9442050421 hartrees. Leave Link 303 at Tue Jun 3 10:09:12 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7607 Leave Link 401 at Tue Jun 3 10:09:12 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 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. E= -539.849614168320 DIIS: error= 1.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -539.849614168320 IErMin= 1 ErrMin= 1.30D-03 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 GapD= 0.032 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.42D-04 MaxDP=8.90D-03 OVMax= 2.45D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.36D-04 CP: 1.00D+00 E= -539.849685234546 Delta-E= -0.000071066226 Rises=F Damp=T DIIS: error= 7.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -539.849685234546 IErMin= 2 ErrMin= 7.93D-04 ErrMax= 7.93D-04 EMaxC= 1.00D-01 BMatC= 6.73D-05 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.93D-03 Coeff-Com: -0.114D+01 0.214D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.113D+01 0.213D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.63D-04 MaxDP=7.25D-03 DE=-7.11D-05 OVMax= 1.06D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.70D-04 CP: 1.00D+00 3.00D+00 E= -539.849832589291 Delta-E= -0.000147354745 Rises=F Damp=F DIIS: error= 3.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -539.849832589291 IErMin= 3 ErrMin= 3.89D-04 ErrMax= 3.89D-04 EMaxC= 1.00D-01 BMatC= 4.73D-05 BMatP= 6.73D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.89D-03 Coeff-Com: -0.785D+00 0.140D+01 0.382D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.782D+00 0.140D+01 0.384D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=7.39D-05 MaxDP=2.23D-03 DE=-1.47D-04 OVMax= 6.30D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.83D-05 CP: 1.00D+00 3.00D+00 8.34D-01 E= -539.849846158010 Delta-E= -0.000013568719 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -539.849846158010 IErMin= 4 ErrMin= 1.47D-04 ErrMax= 1.47D-04 EMaxC= 1.00D-01 BMatC= 5.15D-06 BMatP= 4.73D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: 0.804D-01-0.114D+00 0.235D+00 0.799D+00 Coeff-En: 0.000D+00 0.000D+00 0.118D+00 0.882D+00 Coeff: 0.803D-01-0.114D+00 0.235D+00 0.799D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.37D-05 MaxDP=7.72D-04 DE=-1.36D-05 OVMax= 1.40D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.96D-05 CP: 1.00D+00 3.00D+00 9.93D-01 1.05D+00 E= -539.849848024585 Delta-E= -0.000001866575 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -539.849848024585 IErMin= 5 ErrMin= 1.88D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 5.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.813D-01-0.126D+00 0.891D-01 0.327D+00 0.628D+00 Coeff: 0.813D-01-0.126D+00 0.891D-01 0.327D+00 0.628D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=8.39D-06 MaxDP=1.60D-04 DE=-1.87D-06 OVMax= 4.12D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.91D-06 CP: 1.00D+00 3.00D+00 1.03D+00 1.06D+00 1.08D+00 E= -539.849848109620 Delta-E= -0.000000085036 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -539.849848109620 IErMin= 6 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 4.64D-08 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-01-0.530D-01 0.225D-02 0.881D-02 0.343D+00 0.665D+00 Coeff: 0.337D-01-0.530D-01 0.225D-02 0.881D-02 0.343D+00 0.665D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.82D-06 MaxDP=1.28D-04 DE=-8.50D-08 OVMax= 5.87D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.06D-06 CP: 1.00D+00 3.00D+00 1.03D+00 1.13D+00 1.18D+00 CP: 7.30D-01 E= -539.849848137621 Delta-E= -0.000000028001 Rises=F Damp=F DIIS: error= 7.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -539.849848137621 IErMin= 7 ErrMin= 7.32D-06 ErrMax= 7.32D-06 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 4.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-02-0.515D-02-0.105D-01-0.580D-01 0.502D-01 0.429D+00 Coeff-Com: 0.592D+00 Coeff: 0.312D-02-0.515D-02-0.105D-01-0.580D-01 0.502D-01 0.429D+00 Coeff: 0.592D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=3.03D-05 DE=-2.80D-08 OVMax= 8.60D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.54D-07 CP: 1.00D+00 3.00D+00 1.04D+00 1.13D+00 1.22D+00 CP: 9.34D-01 1.08D+00 E= -539.849848147641 Delta-E= -0.000000010020 Rises=F Damp=F DIIS: error= 5.45D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -539.849848147641 IErMin= 8 ErrMin= 5.45D-06 ErrMax= 5.45D-06 EMaxC= 1.00D-01 BMatC= 5.06D-09 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.192D-01-0.425D-02-0.441D-01-0.125D+00 0.853D-01 Coeff-Com: 0.335D+00 0.746D+00 Coeff: -0.121D-01 0.192D-01-0.425D-02-0.441D-01-0.125D+00 0.853D-01 Coeff: 0.335D+00 0.746D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=3.47D-05 DE=-1.00D-08 OVMax= 1.23D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.50D-07 CP: 1.00D+00 3.00D+00 1.04D+00 1.14D+00 1.25D+00 CP: 9.69D-01 1.35D+00 1.45D+00 E= -539.849848151464 Delta-E= -0.000000003823 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -539.849848151464 IErMin= 9 ErrMin= 1.52D-06 ErrMax= 1.52D-06 EMaxC= 1.00D-01 BMatC= 7.79D-10 BMatP= 5.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.212D-02 0.254D-02 0.504D-02-0.359D-01-0.460D-01 Coeff-Com: -0.174D+00 0.132D+00 0.112D+01 Coeff: -0.127D-02 0.212D-02 0.254D-02 0.504D-02-0.359D-01-0.460D-01 Coeff: -0.174D+00 0.132D+00 0.112D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.86D-05 DE=-3.82D-09 OVMax= 7.62D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.23D-07 CP: 1.00D+00 3.00D+00 1.03D+00 1.15D+00 1.25D+00 CP: 1.00D+00 1.53D+00 1.97D+00 1.54D+00 E= -539.849848152454 Delta-E= -0.000000000990 Rises=F Damp=F DIIS: error= 7.29D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -539.849848152454 IErMin=10 ErrMin= 7.29D-07 ErrMax= 7.29D-07 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 7.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-03-0.945D-03 0.208D-02 0.733D-02-0.846D-02-0.305D-01 Coeff-Com: -0.146D+00 0.196D-02 0.625D+00 0.549D+00 Coeff: 0.637D-03-0.945D-03 0.208D-02 0.733D-02-0.846D-02-0.305D-01 Coeff: -0.146D+00 0.196D-02 0.625D+00 0.549D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=3.63D-06 DE=-9.90D-10 OVMax= 1.25D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.11D-08 CP: 1.00D+00 3.00D+00 1.03D+00 1.15D+00 1.25D+00 CP: 1.00D+00 1.56D+00 2.09D+00 1.67D+00 1.08D+00 E= -539.849848152549 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -539.849848152549 IErMin=11 ErrMin= 2.69D-07 ErrMax= 2.69D-07 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-03-0.456D-03-0.142D-03-0.530D-03 0.534D-02 0.104D-01 Coeff-Com: 0.147D-01-0.183D-01-0.187D+00 0.663D-01 0.111D+01 Coeff: 0.278D-03-0.456D-03-0.142D-03-0.530D-03 0.534D-02 0.104D-01 Coeff: 0.147D-01-0.183D-01-0.187D+00 0.663D-01 0.111D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=3.53D-06 DE=-9.49D-11 OVMax= 8.81D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.26D-08 CP: 1.00D+00 3.00D+00 1.03D+00 1.15D+00 1.25D+00 CP: 1.00D+00 1.58D+00 2.17D+00 1.78D+00 1.34D+00 CP: 1.35D+00 E= -539.849848152549 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -539.849848152549 IErMin=12 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 1.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-04-0.414D-04-0.233D-03-0.109D-02 0.225D-02 0.704D-02 Coeff-Com: 0.208D-01-0.181D-02-0.124D+00-0.289D-01 0.300D+00 0.826D+00 Coeff: 0.220D-04-0.414D-04-0.233D-03-0.109D-02 0.225D-02 0.704D-02 Coeff: 0.208D-01-0.181D-02-0.124D+00-0.289D-01 0.300D+00 0.826D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.66D-08 MaxDP=6.67D-07 DE= 1.14D-13 OVMax= 2.32D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 3.00D+00 1.03D+00 1.15D+00 1.25D+00 CP: 1.00D+00 1.59D+00 2.18D+00 1.80D+00 1.39D+00 CP: 1.48D+00 1.17D+00 E= -539.849848152617 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 8.02D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -539.849848152617 IErMin=13 ErrMin= 8.02D-08 ErrMax= 8.02D-08 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 1.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-04 0.113D-03-0.698D-04-0.435D-03-0.643D-03-0.309D-03 Coeff-Com: 0.562D-02 0.511D-02-0.564D-02-0.396D-01-0.264D+00 0.501D+00 Coeff-Com: 0.799D+00 Coeff: -0.696D-04 0.113D-03-0.698D-04-0.435D-03-0.643D-03-0.309D-03 Coeff: 0.562D-02 0.511D-02-0.564D-02-0.396D-01-0.264D+00 0.501D+00 Coeff: 0.799D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=4.84D-07 DE=-6.84D-11 OVMax= 1.78D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 9.02D-09 CP: 1.00D+00 3.00D+00 1.03D+00 1.15D+00 1.25D+00 CP: 1.00D+00 1.59D+00 2.19D+00 1.82D+00 1.44D+00 CP: 1.55D+00 1.40D+00 1.19D+00 E= -539.849848152571 Delta-E= 0.000000000046 Rises=F Damp=F DIIS: error= 2.51D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -539.849848152617 IErMin=14 ErrMin= 2.51D-08 ErrMax= 2.51D-08 EMaxC= 1.00D-01 BMatC= 8.50D-14 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-04 0.292D-04 0.402D-04 0.104D-03-0.462D-03-0.125D-02 Coeff-Com: -0.323D-02 0.147D-02 0.222D-01 0.300D-02-0.936D-01-0.106D+00 Coeff-Com: 0.155D+00 0.102D+01 Coeff: -0.173D-04 0.292D-04 0.402D-04 0.104D-03-0.462D-03-0.125D-02 Coeff: -0.323D-02 0.147D-02 0.222D-01 0.300D-02-0.936D-01-0.106D+00 Coeff: 0.155D+00 0.102D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=9.07D-09 MaxDP=1.71D-07 DE= 4.65D-11 OVMax= 4.11D-07 SCF Done: E(UB+HF-LYP) = -539.849848153 A.U. after 14 cycles Convg = 0.9066D-08 -V/T = 2.5224 S**2 = 0.7608 KE= 3.546123133369D+02 PE=-2.137525731351D+03 EE= 7.821193648190D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7608, after 0.7501 Leave Link 502 at Tue Jun 3 10:12:30 2008, MaxMem= 6291456 cpu: 196.7 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 108 NOA= 41 NOB= 40 NVA= 67 NVB= 68 **** Warning!!: The smallest alpha delta epsilon is 0.30981437D-01 Leave Link 801 at Tue Jun 3 10:12:30 2008, MaxMem= 6291456 cpu: 0.0 (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= 1570 LenP2D= 7811. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 10:12:34 2008, MaxMem= 6291456 cpu: 3.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 13. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jun 3 10:12:34 2008, MaxMem= 6291456 cpu: 0.2 (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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Jun 3 10:19:03 2008, MaxMem= 6291456 cpu: 387.4 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291376 using IRadAn= 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 1.04D-15 Conv= 1.00D-12. Inverted reduced A of dimension 49 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.161166D+03 2 0.477712D+00 0.130406D+03 3 0.170098D+02 0.192880D+02 0.943095D+03 Isotropic polarizability for W= 0.000000 411.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 10:23:18 2008, MaxMem= 6291456 cpu: 254.3 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.18939 -10.07888 -10.07885 -10.05986 -10.05982 Alpha occ. eigenvalues -- -10.04793 -3.43904 -3.42373 -2.07861 -2.07741 Alpha occ. eigenvalues -- -2.07615 -2.06415 -2.06040 -2.06029 -0.77980 Alpha occ. eigenvalues -- -0.64689 -0.61745 -0.49022 -0.47609 -0.38333 Alpha occ. eigenvalues -- -0.33436 -0.32516 -0.29116 -0.26976 -0.25170 Alpha occ. eigenvalues -- -0.21501 -0.20625 -0.17797 -0.17448 -0.16461 Alpha occ. eigenvalues -- -0.16458 -0.15433 -0.15035 -0.14736 -0.14735 Alpha occ. eigenvalues -- -0.14253 -0.13299 -0.12834 -0.11064 -0.04386 Alpha occ. eigenvalues -- 0.04192 Alpha virt. eigenvalues -- 0.07290 0.10103 0.10343 0.12841 0.13737 Alpha virt. eigenvalues -- 0.13883 0.14719 0.15471 0.21192 0.21701 Alpha virt. eigenvalues -- 0.23182 0.24886 0.25444 0.26651 0.26988 Alpha virt. eigenvalues -- 0.28382 0.28995 0.30973 0.34107 0.35683 Alpha virt. eigenvalues -- 0.36790 0.38213 0.40930 0.42834 0.45011 Alpha virt. eigenvalues -- 0.46915 0.48622 0.49982 0.50715 0.50877 Alpha virt. eigenvalues -- 0.51911 0.55068 0.55483 0.56589 0.57814 Alpha virt. eigenvalues -- 0.61468 0.63883 0.70302 0.70470 0.70768 Alpha virt. eigenvalues -- 0.71348 0.73271 0.75264 0.77453 0.78822 Alpha virt. eigenvalues -- 0.79154 0.79396 0.83680 0.84765 0.86323 Alpha virt. eigenvalues -- 0.90118 0.96748 1.01530 1.01837 1.14228 Alpha virt. eigenvalues -- 1.19352 1.20843 1.23766 1.25778 1.28663 Alpha virt. eigenvalues -- 1.32222 1.35232 1.47018 1.52831 1.66649 Alpha virt. eigenvalues -- 1.86128 2.42740 Beta occ. eigenvalues -- -14.18287 -10.07686 -10.07684 -10.06054 -10.06049 Beta occ. eigenvalues -- -10.04185 -3.43874 -3.42367 -2.07834 -2.07723 Beta occ. eigenvalues -- -2.07582 -2.06409 -2.06037 -2.06025 -0.76969 Beta occ. eigenvalues -- -0.63821 -0.61329 -0.47968 -0.47411 -0.38043 Beta occ. eigenvalues -- -0.33127 -0.32179 -0.29018 -0.26561 -0.23335 Beta occ. eigenvalues -- -0.21268 -0.20362 -0.17526 -0.17416 -0.16416 Beta occ. eigenvalues -- -0.16411 -0.15244 -0.14725 -0.14724 -0.14413 Beta occ. eigenvalues -- -0.14221 -0.11749 -0.11117 -0.10552 -0.04185 Beta virt. eigenvalues -- 0.07511 0.10104 0.10256 0.12027 0.13239 Beta virt. eigenvalues -- 0.13804 0.14053 0.14817 0.15531 0.21222 Beta virt. eigenvalues -- 0.21790 0.23290 0.25523 0.26635 0.27163 Beta virt. eigenvalues -- 0.27743 0.28495 0.29064 0.31328 0.34216 Beta virt. eigenvalues -- 0.35796 0.37065 0.38433 0.41187 0.42946 Beta virt. eigenvalues -- 0.45742 0.47132 0.48870 0.50366 0.51136 Beta virt. eigenvalues -- 0.51912 0.52563 0.55390 0.55783 0.56700 Beta virt. eigenvalues -- 0.58822 0.61922 0.64148 0.70587 0.70750 Beta virt. eigenvalues -- 0.70991 0.71534 0.73383 0.75616 0.77635 Beta virt. eigenvalues -- 0.78953 0.79232 0.79777 0.84917 0.84986 Beta virt. eigenvalues -- 0.86441 0.90374 0.96964 1.01913 1.02135 Beta virt. eigenvalues -- 1.14443 1.20012 1.20868 1.24140 1.26043 Beta virt. eigenvalues -- 1.28841 1.32229 1.35318 1.47364 1.52873 Beta virt. eigenvalues -- 1.66768 1.86932 2.42885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.315747 0.524989 -0.118043 -0.007043 -0.151760 0.356163 2 C 0.524989 5.143325 0.433647 -0.056236 -0.006974 -0.067681 3 C -0.118043 0.433647 5.404099 0.433884 -0.118159 -0.010338 4 C -0.007043 -0.056236 0.433884 5.142266 0.525317 -0.067614 5 C -0.151760 -0.006974 -0.118159 0.525317 5.316251 0.357178 6 N 0.356163 -0.067681 -0.010338 -0.067614 0.357178 6.656767 7 H 0.003999 -0.019143 0.311827 -0.019120 0.004012 -0.000034 8 H 0.326420 -0.042215 0.006098 -0.001273 0.006146 -0.029802 9 H -0.019451 0.298623 -0.013911 0.006167 0.000371 0.003541 10 H 0.000375 0.006169 -0.013865 0.298553 -0.019542 0.003555 11 H 0.006165 -0.001274 0.006091 -0.042094 0.326262 -0.029663 12 Ag -0.013246 -0.002660 -0.001340 -0.002667 -0.013134 0.131311 13 Ag -0.004533 -0.001556 0.000845 -0.001548 -0.004502 -0.005734 7 8 9 10 11 12 1 C 0.003999 0.326420 -0.019451 0.000375 0.006165 -0.013246 2 C -0.019143 -0.042215 0.298623 0.006169 -0.001274 -0.002660 3 C 0.311827 0.006098 -0.013911 -0.013865 0.006091 -0.001340 4 C -0.019120 -0.001273 0.006167 0.298553 -0.042094 -0.002667 5 C 0.004012 0.006146 0.000371 -0.019542 0.326262 -0.013134 6 N -0.000034 -0.029802 0.003541 0.003555 -0.029663 0.131311 7 H 0.525039 -0.000080 -0.000294 -0.000294 -0.000080 0.000552 8 H -0.000080 0.531052 0.002398 0.000000 -0.000096 0.005101 9 H -0.000294 0.002398 0.542053 -0.000094 0.000000 0.001718 10 H -0.000294 0.000000 -0.000094 0.542234 0.002405 0.001712 11 H -0.000080 -0.000096 0.000000 0.002405 0.530976 0.005053 12 Ag 0.000552 0.005101 0.001718 0.001712 0.005053 18.737194 13 Ag 0.000016 0.000819 0.000083 0.000082 0.000829 0.242015 13 1 C -0.004533 2 C -0.001556 3 C 0.000845 4 C -0.001548 5 C -0.004502 6 N -0.005734 7 H 0.000016 8 H 0.000819 9 H 0.000083 10 H 0.000082 11 H 0.000829 12 Ag 0.242015 13 Ag 19.146190 Mulliken atomic charges: 1 1 C -0.219784 2 C -0.209018 3 C -0.320836 4 C -0.208592 5 C -0.221467 6 N -0.297650 7 H 0.193601 8 H 0.195431 9 H 0.178796 10 H 0.178709 11 H 0.195425 12 Ag -0.091610 13 Ag -0.373006 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024353 2 C -0.030222 3 C -0.127235 4 C -0.029883 5 C -0.026041 6 N -0.297650 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.091610 13 Ag -0.373006 Sum of Mulliken charges= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.201008 0.060498 -0.039579 0.011602 0.019007 -0.102462 2 C 0.060498 -0.011165 -0.108980 0.012318 0.011624 -0.016593 3 C -0.039579 -0.108980 0.734908 -0.108789 -0.039621 0.022999 4 C 0.011602 0.012318 -0.108789 -0.011643 0.060437 -0.016574 5 C 0.019007 0.011624 -0.039621 0.060437 0.201523 -0.102589 6 N -0.102462 -0.016593 0.022999 -0.016574 -0.102589 0.490969 7 H 0.000099 -0.001180 -0.003140 -0.001182 0.000099 0.000011 8 H -0.000280 -0.001708 0.000098 -0.000018 -0.000085 -0.000550 9 H -0.000856 0.001498 -0.000234 0.000030 0.000015 0.000016 10 H 0.000015 0.000030 -0.000237 0.001497 -0.000850 0.000016 11 H -0.000087 -0.000018 0.000098 -0.001710 -0.000261 -0.000556 12 Ag -0.007273 -0.002954 0.000258 -0.002960 -0.007223 -0.001586 13 Ag -0.003892 -0.001448 0.000908 -0.001444 -0.003863 0.001828 7 8 9 10 11 12 1 C 0.000099 -0.000280 -0.000856 0.000015 -0.000087 -0.007273 2 C -0.001180 -0.001708 0.001498 0.000030 -0.000018 -0.002954 3 C -0.003140 0.000098 -0.000234 -0.000237 0.000098 0.000258 4 C -0.001182 -0.000018 0.000030 0.001497 -0.001710 -0.002960 5 C 0.000099 -0.000085 0.000015 -0.000850 -0.000261 -0.007223 6 N 0.000011 -0.000550 0.000016 0.000016 -0.000556 -0.001586 7 H -0.027326 0.000003 0.000166 0.000166 0.000003 0.000156 8 H 0.000003 -0.009826 0.000200 0.000000 0.000003 0.001922 9 H 0.000166 0.000200 0.000397 0.000002 0.000000 0.000315 10 H 0.000166 0.000000 0.000002 0.000422 0.000200 0.000316 11 H 0.000003 0.000003 0.000000 0.000200 -0.009849 0.001909 12 Ag 0.000156 0.001922 0.000315 0.000316 0.001909 0.056260 13 Ag 0.000018 0.000757 0.000060 0.000060 0.000749 0.025751 13 1 C -0.003892 2 C -0.001448 3 C 0.000908 4 C -0.001444 5 C -0.003863 6 N 0.001828 7 H 0.000018 8 H 0.000757 9 H 0.000060 10 H 0.000060 11 H 0.000749 12 Ag 0.025751 13 Ag 0.070374 Mulliken atomic spin densities: 1 1 C 0.137798 2 C -0.058079 3 C 0.458689 4 C -0.058436 5 C 0.138213 6 N 0.274928 7 H -0.032107 8 H -0.009485 9 H 0.001611 10 H 0.001638 11 H -0.009518 12 Ag 0.064890 13 Ag 0.089857 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C -0.780784 2 C 0.810787 3 C -1.260385 4 C 0.810071 5 C -0.785022 6 N 1.231627 7 H -0.021642 8 H 0.004386 9 H -0.002475 10 H -0.002961 11 H 0.004029 12 Ag -0.335233 13 Ag -0.672396 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.776398 2 C 0.808311 3 C -1.282028 4 C 0.807110 5 C -0.780993 6 N 1.231627 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.335233 13 Ag -0.672396 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3815.9336 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4465 Y= -0.1487 Z= 12.9193 Tot= 14.0212 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.5113 YY= -86.6727 ZZ= -162.6739 XY= -0.2062 XZ= 13.5985 YZ= -1.9089 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.1080 YY= 24.9466 ZZ= -51.0546 XY= -0.2062 XZ= 13.5985 YZ= -1.9089 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -279.5334 YYY= 20.5329 ZZZ= 948.0865 XYY= -99.6712 XXY= 6.8806 XXZ= 186.5632 XZZ= -180.7779 YZZ= 12.1983 YYZ= 168.4333 XYZ= -2.1556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -996.5574 YYYY= -149.7626 ZZZZ= -8673.8594 XXXY= 22.2007 XXXZ= 567.6282 YYYX= 21.4992 YYYZ= -124.2192 ZZZX= 1013.2467 ZZZY= -160.6918 XXYY= -210.9516 XXZZ= -1299.2235 YYZZ= -1077.5092 XXYZ= -46.7026 YYXZ= 179.5328 ZZXY= 12.9341 N-N= 4.609442050421D+02 E-N=-2.137525727708D+03 KE= 3.546123133369D+02 Exact polarizability: 161.166 0.478 130.406 17.010 19.288 943.095 Approx polarizability: 246.326 0.996 185.583 26.134 39.7901448.976 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01440 16.18453 5.77504 5.39858 2 C(13) -0.01656 -18.61978 -6.64400 -6.21089 3 C(13) 0.06088 68.44320 24.42223 22.83019 4 C(13) -0.01661 -18.66891 -6.66153 -6.22728 5 C(13) 0.01445 16.24184 5.79549 5.41770 6 N(14) 0.09328 30.13948 10.75452 10.05345 7 H(1) -0.00717 -32.06835 -11.44278 -10.69685 8 H(1) -0.00277 -12.38088 -4.41780 -4.12982 9 H(1) 0.00034 1.53082 0.54623 0.51063 10 H(1) 0.00035 1.55753 0.55577 0.51954 11 H(1) -0.00277 -12.40295 -4.42568 -4.13718 12 Ag(107 0.00001 -0.00099 -0.00035 -0.00033 13 Ag(107 0.00000 -0.00052 -0.00018 -0.00017 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.079514 0.161487 -0.081973 2 Atom 0.010770 -0.028322 0.017552 3 Atom -0.244331 0.460893 -0.216561 4 Atom 0.010648 -0.028682 0.018034 5 Atom -0.079531 0.161685 -0.082154 6 Atom -0.362645 0.722748 -0.360102 7 Atom -0.031555 -0.000571 0.032126 8 Atom 0.010837 -0.004928 -0.005909 9 Atom 0.003292 -0.004227 0.000935 10 Atom 0.003338 -0.004228 0.000890 11 Atom 0.010051 -0.004909 -0.005142 12 Atom -0.004675 -0.002109 0.006784 13 Atom -0.000924 -0.000479 0.001403 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.031636 0.000433 0.029138 2 Atom 0.000447 0.003949 0.001832 3 Atom 0.000811 0.000371 0.101573 4 Atom -0.000235 -0.003694 0.001786 5 Atom -0.031345 -0.000636 0.030360 6 Atom -0.003717 0.000205 -0.096242 7 Atom -0.000154 0.001223 -0.005460 8 Atom -0.002227 0.009972 -0.000641 9 Atom -0.000198 -0.000823 -0.000536 10 Atom 0.000204 0.000714 -0.000544 11 Atom 0.002245 -0.010600 -0.000753 12 Atom -0.000200 0.000273 -0.008021 13 Atom -0.000009 0.000053 -0.000332 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0878 -11.788 -4.206 -3.932 0.5946 -0.1673 0.7864 1 C(13) Bbb -0.0811 -10.878 -3.882 -3.629 0.7942 -0.0307 -0.6069 Bcc 0.1689 22.666 8.088 7.561 0.1257 0.9854 0.1147 Baa -0.0284 -3.811 -1.360 -1.271 -0.0074 0.9992 -0.0392 2 C(13) Bbb 0.0090 1.202 0.429 0.401 0.9094 -0.0095 -0.4159 Bcc 0.0194 2.608 0.931 0.870 0.4159 0.0387 0.9086 Baa -0.2443 -32.788 -11.699 -10.937 0.9998 0.0016 -0.0193 3 C(13) Bbb -0.2315 -31.059 -11.083 -10.360 0.0193 -0.1451 0.9892 Bcc 0.4758 63.847 22.782 21.297 0.0012 0.9894 0.1452 Baa -0.0288 -3.858 -1.377 -1.287 0.0024 0.9993 -0.0380 4 C(13) Bbb 0.0091 1.224 0.437 0.408 0.9246 0.0122 0.3808 Bcc 0.0196 2.634 0.940 0.879 -0.3810 0.0360 0.9239 Baa -0.0880 -11.815 -4.216 -3.941 -0.5614 -0.1690 0.8101 5 C(13) Bbb -0.0813 -10.906 -3.892 -3.638 0.8181 0.0338 0.5741 Bcc 0.1693 22.721 8.107 7.579 -0.1244 0.9850 0.1192 Baa -0.3686 -14.216 -5.073 -4.742 0.0206 0.0879 0.9959 6 N(14) Bbb -0.3627 -13.987 -4.991 -4.665 0.9998 0.0016 -0.0209 Bcc 0.7312 28.203 10.063 9.407 -0.0034 0.9961 -0.0878 Baa -0.0316 -16.849 -6.012 -5.620 0.9998 0.0016 -0.0191 7 H(1) Bbb -0.0015 -0.778 -0.278 -0.260 0.0015 0.9870 0.1604 Bcc 0.0330 17.627 6.290 5.880 0.0191 -0.1604 0.9869 Baa -0.0106 -5.645 -2.014 -1.883 -0.4268 -0.0658 0.9020 8 H(1) Bbb -0.0052 -2.752 -0.982 -0.918 0.0718 0.9917 0.1063 Bcc 0.0157 8.397 2.996 2.801 0.9015 -0.1101 0.4185 Baa -0.0043 -2.291 -0.817 -0.764 0.0377 0.9935 0.1079 9 H(1) Bbb 0.0007 0.396 0.141 0.132 0.2970 -0.1142 0.9480 Bcc 0.0036 1.895 0.676 0.632 0.9541 -0.0037 -0.2993 Baa -0.0043 -2.292 -0.818 -0.765 -0.0367 0.9933 0.1093 10 H(1) Bbb 0.0008 0.407 0.145 0.136 -0.2571 -0.1151 0.9595 Bcc 0.0035 1.884 0.672 0.629 0.9657 0.0072 0.2596 Baa -0.0106 -5.661 -2.020 -1.888 0.4611 -0.0647 0.8850 11 H(1) Bbb -0.0052 -2.748 -0.981 -0.917 -0.0703 0.9915 0.1092 Bcc 0.0158 8.409 3.001 2.805 0.8846 0.1126 -0.4526 Baa -0.0068 0.148 0.053 0.049 0.0158 0.8617 0.5072 12 Ag(107 Bbb -0.0047 0.102 0.036 0.034 0.9997 -0.0031 -0.0259 Bcc 0.0115 -0.250 -0.089 -0.083 0.0208 -0.5074 0.8614 Baa -0.0009 0.020 0.007 0.007 0.9997 0.0029 -0.0225 13 Ag(107 Bbb -0.0005 0.012 0.004 0.004 0.0009 0.9857 0.1688 Bcc 0.0015 -0.032 -0.011 -0.011 0.0226 -0.1687 0.9854 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 10:23:19 2008, MaxMem= 6291456 cpu: 0.6 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-2.14283285D+00-5.85137095D-02 5.08283527D+00 Polarizability= 1.61166203D+02 4.77711793D-01 1.30406332D+02 1.70098264D+01 1.92879606D+01 9.43094625D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176258 0.000370235 0.000175362 2 6 -0.000013175 0.000399273 0.000011624 3 6 0.000009395 0.000651013 0.000210454 4 6 0.000018111 0.000400190 0.000004427 5 6 0.000179073 0.000372201 0.000162359 6 7 -0.000008967 0.000100885 -0.000429137 7 1 0.000006964 -0.000406896 -0.000103997 8 1 -0.000055734 -0.000268268 -0.000032651 9 1 0.000001724 -0.000306937 -0.000021149 10 1 0.000008982 -0.000305665 -0.000032437 11 1 0.000051857 -0.000267587 -0.000047533 12 47 -0.000009253 0.000369354 -0.000012983 13 47 -0.000012719 0.000781928 0.000115660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781928 RMS 0.000261096 Leave Link 716 at Tue Jun 3 10:23:19 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Tue Jun 3 10:23:19 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 460.9642425712 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 10:23:20 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= 1570 LenP2D= 7811. 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 10:23:22 2008, MaxMem= 6291456 cpu: 2.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 460.9842801003 hartrees. Leave Link 303 at Tue Jun 3 10:23:23 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7607 Leave Link 401 at Tue Jun 3 10:23:23 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 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. E= -539.850327557534 DIIS: error= 1.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -539.850327557534 IErMin= 1 ErrMin= 1.30D-03 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.029 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 GapD= 0.029 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.49D-04 MaxDP=9.80D-03 OVMax= 2.61D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.37D-04 CP: 1.00D+00 E= -539.850398981705 Delta-E= -0.000071424171 Rises=F Damp=T DIIS: error= 7.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -539.850398981705 IErMin= 2 ErrMin= 7.91D-04 ErrMax= 7.91D-04 EMaxC= 1.00D-01 BMatC= 6.78D-05 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.91D-03 Coeff-Com: -0.108D+01 0.208D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.107D+01 0.207D+01 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.47D-04 MaxDP=7.37D-03 DE=-7.14D-05 OVMax= 1.46D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.73D-04 CP: 1.00D+00 3.00D+00 E= -539.850542302481 Delta-E= -0.000143320776 Rises=F Damp=F DIIS: error= 4.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -539.850542302481 IErMin= 3 ErrMin= 4.10D-04 ErrMax= 4.10D-04 EMaxC= 1.00D-01 BMatC= 6.16D-05 BMatP= 6.78D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.10D-03 Coeff-Com: -0.778D+00 0.140D+01 0.374D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.775D+00 0.140D+01 0.377D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=9.73D-05 MaxDP=2.71D-03 DE=-1.43D-04 OVMax= 8.67D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.52D-05 CP: 1.00D+00 3.00D+00 7.29D-01 E= -539.850561559537 Delta-E= -0.000019257056 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -539.850561559537 IErMin= 4 ErrMin= 1.43D-04 ErrMax= 1.43D-04 EMaxC= 1.00D-01 BMatC= 5.71D-06 BMatP= 6.16D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.865D-01-0.120D+00 0.217D+00 0.816D+00 Coeff-En: 0.000D+00 0.000D+00 0.875D-01 0.912D+00 Coeff: 0.864D-01-0.120D+00 0.217D+00 0.817D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=8.49D-04 DE=-1.93D-05 OVMax= 1.54D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.13D-05 CP: 1.00D+00 3.00D+00 8.34D-01 1.17D+00 E= -539.850563602566 Delta-E= -0.000002043030 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -539.850563602566 IErMin= 5 ErrMin= 3.45D-05 ErrMax= 3.45D-05 EMaxC= 1.00D-01 BMatC= 4.37D-07 BMatP= 5.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.993D-01-0.151D+00 0.115D+00 0.423D+00 0.514D+00 Coeff: 0.993D-01-0.151D+00 0.115D+00 0.423D+00 0.514D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=8.94D-06 MaxDP=1.54D-04 DE=-2.04D-06 OVMax= 5.55D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.05D-06 CP: 1.00D+00 3.00D+00 8.71D-01 1.17D+00 1.06D+00 E= -539.850563815236 Delta-E= -0.000000212670 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -539.850563815236 IErMin= 6 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 8.17D-08 BMatP= 4.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.457D-01-0.706D-01 0.170D-01 0.170D-01 0.222D+00 0.769D+00 Coeff: 0.457D-01-0.706D-01 0.170D-01 0.170D-01 0.222D+00 0.769D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=9.78D-06 MaxDP=2.21D-04 DE=-2.13D-07 OVMax= 9.06D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.47D-06 CP: 1.00D+00 3.00D+00 8.65D-01 1.26D+00 1.26D+00 CP: 9.18D-01 E= -539.850563872122 Delta-E= -0.000000056885 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -539.850563872122 IErMin= 7 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 6.62D-08 BMatP= 8.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-02-0.683D-02-0.901D-02-0.951D-01-0.610D-01 0.570D+00 Coeff-Com: 0.597D+00 Coeff: 0.444D-02-0.683D-02-0.901D-02-0.951D-01-0.610D-01 0.570D+00 Coeff: 0.597D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.94D-06 MaxDP=6.44D-05 DE=-5.69D-08 OVMax= 2.39D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 3.00D+00 8.66D-01 1.28D+00 1.33D+00 CP: 1.25D+00 1.27D+00 E= -539.850563903809 Delta-E= -0.000000031687 Rises=F Damp=F DIIS: error= 7.49D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -539.850563903809 IErMin= 8 ErrMin= 7.49D-06 ErrMax= 7.49D-06 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 6.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-01 0.275D-01-0.363D-02-0.614D-01-0.190D+00 0.988D-01 Coeff-Com: 0.273D+00 0.873D+00 Coeff: -0.173D-01 0.275D-01-0.363D-02-0.614D-01-0.190D+00 0.988D-01 Coeff: 0.273D+00 0.873D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=5.56D-05 DE=-3.17D-08 OVMax= 2.16D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.99D-07 CP: 1.00D+00 3.00D+00 8.64D-01 1.30D+00 1.42D+00 CP: 1.44D+00 1.64D+00 1.48D+00 E= -539.850563915728 Delta-E= -0.000000011919 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -539.850563915728 IErMin= 9 ErrMin= 2.60D-06 ErrMax= 2.60D-06 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 1.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-02 0.963D-02 0.114D-02-0.668D-02-0.699D-01-0.401D-01 Coeff-Com: -0.420D-01 0.290D+00 0.864D+00 Coeff: -0.601D-02 0.963D-02 0.114D-02-0.668D-02-0.699D-01-0.401D-01 Coeff: -0.420D-01 0.290D+00 0.864D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=2.02D-05 DE=-1.19D-08 OVMax= 8.11D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.63D-07 CP: 1.00D+00 3.00D+00 8.62D-01 1.30D+00 1.43D+00 CP: 1.51D+00 1.80D+00 1.77D+00 1.27D+00 E= -539.850563917119 Delta-E= -0.000000001391 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -539.850563917119 IErMin=10 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 3.13D-10 BMatP= 1.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.961D-03-0.145D-02 0.176D-02 0.101D-01 0.274D-02-0.361D-01 Coeff-Com: -0.854D-01-0.316D-01 0.484D+00 0.655D+00 Coeff: 0.961D-03-0.145D-02 0.176D-02 0.101D-01 0.274D-02-0.361D-01 Coeff: -0.854D-01-0.316D-01 0.484D+00 0.655D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=6.70D-06 DE=-1.39D-09 OVMax= 2.60D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 3.00D+00 8.61D-01 1.30D+00 1.44D+00 CP: 1.53D+00 1.85D+00 1.87D+00 1.40D+00 9.87D-01 E= -539.850563917080 Delta-E= 0.000000000038 Rises=F Damp=F DIIS: error= 4.07D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -539.850563917119 IErMin=11 ErrMin= 4.07D-07 ErrMax= 4.07D-07 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 3.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-03-0.599D-03-0.435D-03-0.146D-02 0.796D-02 0.104D-01 Coeff-Com: 0.228D-01-0.224D-01-0.219D+00-0.117D+00 0.132D+01 Coeff: 0.358D-03-0.599D-03-0.435D-03-0.146D-02 0.796D-02 0.104D-01 Coeff: 0.228D-01-0.224D-01-0.219D+00-0.117D+00 0.132D+01 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=2.84D-06 DE= 3.84D-11 OVMax= 8.09D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.55D-08 CP: 1.00D+00 3.00D+00 8.61D-01 1.30D+00 1.43D+00 CP: 1.53D+00 1.86D+00 1.90D+00 1.45D+00 1.20D+00 CP: 1.46D+00 E= -539.850563917148 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -539.850563917148 IErMin=12 ErrMin= 1.92D-07 ErrMax= 1.92D-07 EMaxC= 1.00D-01 BMatC= 5.84D-12 BMatP= 1.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.802D-04-0.141D-03-0.364D-03-0.214D-02 0.314D-02 0.972D-02 Coeff-Com: 0.228D-01-0.323D-02-0.156D+00-0.136D+00 0.543D+00 0.720D+00 Coeff: 0.802D-04-0.141D-03-0.364D-03-0.214D-02 0.314D-02 0.972D-02 Coeff: 0.228D-01-0.323D-02-0.156D+00-0.136D+00 0.543D+00 0.720D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=4.45D-08 MaxDP=8.65D-07 DE=-6.78D-11 OVMax= 2.44D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.74D-08 CP: 1.00D+00 3.00D+00 8.61D-01 1.30D+00 1.43D+00 CP: 1.52D+00 1.86D+00 1.90D+00 1.46D+00 1.25D+00 CP: 1.64D+00 1.05D+00 E= -539.850563917118 Delta-E= 0.000000000030 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -539.850563917148 IErMin=13 ErrMin= 1.27D-07 ErrMax= 1.27D-07 EMaxC= 1.00D-01 BMatC= 2.36D-12 BMatP= 5.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.787D-04 0.127D-03-0.713D-04-0.744D-03-0.874D-03 0.800D-03 Coeff-Com: 0.495D-02 0.601D-02-0.155D-01-0.382D-01-0.172D+00 0.460D+00 Coeff-Com: 0.756D+00 Coeff: -0.787D-04 0.127D-03-0.713D-04-0.744D-03-0.874D-03 0.800D-03 Coeff: 0.495D-02 0.601D-02-0.155D-01-0.382D-01-0.172D+00 0.460D+00 Coeff: 0.756D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=7.17D-07 DE= 3.00D-11 OVMax= 1.39D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 3.00D+00 8.61D-01 1.30D+00 1.43D+00 CP: 1.52D+00 1.87D+00 1.90D+00 1.46D+00 1.27D+00 CP: 1.72D+00 1.26D+00 1.03D+00 E= -539.850563917084 Delta-E= 0.000000000035 Rises=F Damp=F DIIS: error= 4.22D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -539.850563917148 IErMin=14 ErrMin= 4.22D-08 ErrMax= 4.22D-08 EMaxC= 1.00D-01 BMatC= 1.45D-13 BMatP= 2.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-04 0.641D-04 0.273D-04 0.784D-04-0.632D-03-0.102D-02 Coeff-Com: -0.179D-02 0.252D-02 0.169D-01 0.944D-02-0.136D+00 0.507D-01 Coeff-Com: 0.177D+00 0.883D+00 Coeff: -0.389D-04 0.641D-04 0.273D-04 0.784D-04-0.632D-03-0.102D-02 Coeff: -0.179D-02 0.252D-02 0.169D-01 0.944D-02-0.136D+00 0.507D-01 Coeff: 0.177D+00 0.883D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=2.51D-07 DE= 3.46D-11 OVMax= 8.01D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 4.77D-09 CP: 1.00D+00 3.00D+00 8.61D-01 1.30D+00 1.43D+00 CP: 1.52D+00 1.87D+00 1.90D+00 1.46D+00 1.27D+00 CP: 1.73D+00 1.35D+00 1.07D+00 1.30D+00 E= -539.850563917058 Delta-E= 0.000000000026 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -539.850563917148 IErMin=15 ErrMin= 1.88D-08 ErrMax= 1.88D-08 EMaxC= 1.00D-01 BMatC= 4.42D-14 BMatP= 1.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-05 0.263D-05 0.230D-04 0.126D-03-0.931D-04-0.368D-03 Coeff-Com: -0.137D-02-0.411D-03 0.790D-02 0.912D-02-0.123D-01-0.671D-01 Coeff-Com: -0.610D-01 0.302D+00 0.823D+00 Coeff: -0.166D-05 0.263D-05 0.230D-04 0.126D-03-0.931D-04-0.368D-03 Coeff: -0.137D-02-0.411D-03 0.790D-02 0.912D-02-0.123D-01-0.671D-01 Coeff: -0.610D-01 0.302D+00 0.823D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=4.02D-09 MaxDP=1.04D-07 DE= 2.59D-11 OVMax= 2.69D-07 SCF Done: E(UB+HF-LYP) = -539.850563917 A.U. after 15 cycles Convg = 0.4017D-08 -V/T = 2.5224 S**2 = 0.7606 KE= 3.546078437343D+02 PE=-2.137499816692D+03 EE= 7.820571289403D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7606, after 0.7501 Leave Link 502 at Tue Jun 3 10:26:54 2008, MaxMem= 6291456 cpu: 210.6 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 108 NOA= 41 NOB= 40 NVA= 67 NVB= 68 **** Warning!!: The smallest alpha delta epsilon is 0.29934708D-01 Leave Link 801 at Tue Jun 3 10:26:54 2008, MaxMem= 6291456 cpu: 0.0 (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= 1570 LenP2D= 7811. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 10:26:58 2008, MaxMem= 6291456 cpu: 3.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 13. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jun 3 10:26:58 2008, MaxMem= 6291456 cpu: 0.2 (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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Jun 3 10:33:27 2008, MaxMem= 6291456 cpu: 387.7 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291376 using IRadAn= 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 9.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 49 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.162665D+03 2 0.134809D+01 0.134447D+03 3 0.180684D+02 0.593255D+02 0.993413D+03 Isotropic polarizability for W= 0.000000 430.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 10:37:43 2008, MaxMem= 6291456 cpu: 254.8 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.19160 -10.08042 -10.08039 -10.06160 -10.06157 Alpha occ. eigenvalues -- -10.05055 -3.43978 -3.42447 -2.07940 -2.07813 Alpha occ. eigenvalues -- -2.07684 -2.06488 -2.06115 -2.06104 -0.78149 Alpha occ. eigenvalues -- -0.64885 -0.61908 -0.49200 -0.47773 -0.38504 Alpha occ. eigenvalues -- -0.33593 -0.32696 -0.29266 -0.27176 -0.25305 Alpha occ. eigenvalues -- -0.21666 -0.20744 -0.17890 -0.17526 -0.16533 Alpha occ. eigenvalues -- -0.16530 -0.15523 -0.15141 -0.14814 -0.14813 Alpha occ. eigenvalues -- -0.14327 -0.13407 -0.12984 -0.11157 -0.04499 Alpha occ. eigenvalues -- 0.04088 Alpha virt. eigenvalues -- 0.07082 0.09960 0.10179 0.12682 0.13603 Alpha virt. eigenvalues -- 0.13989 0.14236 0.15457 0.21076 0.21584 Alpha virt. eigenvalues -- 0.23085 0.24746 0.25308 0.26451 0.26904 Alpha virt. eigenvalues -- 0.28183 0.28807 0.30835 0.34007 0.35509 Alpha virt. eigenvalues -- 0.36670 0.38149 0.40791 0.42688 0.44893 Alpha virt. eigenvalues -- 0.47118 0.48359 0.49829 0.50629 0.50695 Alpha virt. eigenvalues -- 0.51679 0.55114 0.55189 0.56446 0.57630 Alpha virt. eigenvalues -- 0.61381 0.63722 0.70189 0.70432 0.70643 Alpha virt. eigenvalues -- 0.71215 0.73087 0.75227 0.77315 0.78717 Alpha virt. eigenvalues -- 0.79054 0.79241 0.83546 0.84625 0.86218 Alpha virt. eigenvalues -- 0.90021 0.96659 1.01403 1.01744 1.14166 Alpha virt. eigenvalues -- 1.19133 1.20658 1.23665 1.25672 1.28477 Alpha virt. eigenvalues -- 1.32112 1.35070 1.46884 1.52730 1.66499 Alpha virt. eigenvalues -- 1.86018 2.42616 Beta occ. eigenvalues -- -14.18529 -10.07841 -10.07839 -10.06225 -10.06221 Beta occ. eigenvalues -- -10.04457 -3.43946 -3.42441 -2.07912 -2.07793 Beta occ. eigenvalues -- -2.07648 -2.06479 -2.06112 -2.06099 -0.77168 Beta occ. eigenvalues -- -0.64033 -0.61494 -0.48164 -0.47576 -0.38218 Beta occ. eigenvalues -- -0.33288 -0.32365 -0.29168 -0.26770 -0.23513 Beta occ. eigenvalues -- -0.21436 -0.20478 -0.17609 -0.17492 -0.16485 Beta occ. eigenvalues -- -0.16480 -0.15328 -0.14801 -0.14800 -0.14496 Beta occ. eigenvalues -- -0.14291 -0.11907 -0.11309 -0.10646 -0.04284 Beta virt. eigenvalues -- 0.07346 0.09964 0.10089 0.11828 0.13072 Beta virt. eigenvalues -- 0.13692 0.14092 0.14431 0.15510 0.21111 Beta virt. eigenvalues -- 0.21686 0.23192 0.25398 0.26520 0.26968 Beta virt. eigenvalues -- 0.27592 0.28295 0.28879 0.31186 0.34116 Beta virt. eigenvalues -- 0.35633 0.36941 0.38372 0.41044 0.42801 Beta virt. eigenvalues -- 0.45631 0.47299 0.48627 0.50255 0.50949 Beta virt. eigenvalues -- 0.51757 0.52324 0.55389 0.55530 0.56557 Beta virt. eigenvalues -- 0.58609 0.61828 0.63984 0.70484 0.70691 Beta virt. eigenvalues -- 0.70892 0.71390 0.73203 0.75562 0.77510 Beta virt. eigenvalues -- 0.78859 0.79134 0.79612 0.84767 0.84843 Beta virt. eigenvalues -- 0.86343 0.90273 0.96871 1.01800 1.02027 Beta virt. eigenvalues -- 1.14383 1.19789 1.20684 1.24034 1.25933 Beta virt. eigenvalues -- 1.28645 1.32120 1.35158 1.47229 1.52772 Beta virt. eigenvalues -- 1.66618 1.86799 2.42769 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.310908 0.524782 -0.117181 -0.006683 -0.151822 0.358607 2 C 0.524782 5.142939 0.434119 -0.056966 -0.006613 -0.067037 3 C -0.117181 0.434119 5.402571 0.434360 -0.117297 -0.011311 4 C -0.006683 -0.056966 0.434360 5.141801 0.525129 -0.066970 5 C -0.151822 -0.006613 -0.117297 0.525129 5.311364 0.359627 6 N 0.358607 -0.067037 -0.011311 -0.066970 0.359627 6.646680 7 H 0.003907 -0.019121 0.311852 -0.019092 0.003920 -0.000051 8 H 0.326878 -0.042414 0.005991 -0.001238 0.006155 -0.029654 9 H -0.019072 0.298684 -0.014611 0.006190 0.000375 0.003551 10 H 0.000380 0.006192 -0.014569 0.298637 -0.019163 0.003564 11 H 0.006174 -0.001239 0.005984 -0.042287 0.326737 -0.029515 12 Ag -0.016441 -0.003144 -0.000069 -0.003142 -0.016322 0.134354 13 Ag -0.004223 -0.001277 0.000478 -0.001270 -0.004191 -0.006783 7 8 9 10 11 12 1 C 0.003907 0.326878 -0.019072 0.000380 0.006174 -0.016441 2 C -0.019121 -0.042414 0.298684 0.006192 -0.001239 -0.003144 3 C 0.311852 0.005991 -0.014611 -0.014569 0.005984 -0.000069 4 C -0.019092 -0.001238 0.006190 0.298637 -0.042287 -0.003142 5 C 0.003920 0.006155 0.000375 -0.019163 0.326737 -0.016322 6 N -0.000051 -0.029654 0.003551 0.003564 -0.029515 0.134354 7 H 0.526988 -0.000081 -0.000316 -0.000317 -0.000081 0.000403 8 H -0.000081 0.528612 0.002394 0.000000 -0.000094 0.005075 9 H -0.000316 0.002394 0.541981 -0.000093 0.000000 0.001793 10 H -0.000317 0.000000 -0.000093 0.542098 0.002399 0.001786 11 H -0.000081 -0.000094 0.000000 0.002399 0.528468 0.005022 12 Ag 0.000403 0.005075 0.001793 0.001786 0.005022 18.747859 13 Ag -0.000003 0.000948 0.000117 0.000116 0.000956 0.241350 13 1 C -0.004223 2 C -0.001277 3 C 0.000478 4 C -0.001270 5 C -0.004191 6 N -0.006783 7 H -0.000003 8 H 0.000948 9 H 0.000117 10 H 0.000116 11 H 0.000956 12 Ag 0.241350 13 Ag 19.153275 Mulliken atomic charges: 1 1 C -0.216212 2 C -0.208904 3 C -0.320315 4 C -0.208469 5 C -0.217899 6 N -0.295061 7 H 0.191994 8 H 0.197427 9 H 0.179008 10 H 0.178971 11 H 0.197475 12 Ag -0.098522 13 Ag -0.379494 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018785 2 C -0.029895 3 C -0.128322 4 C -0.029498 5 C -0.020423 6 N -0.295061 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.098522 13 Ag -0.379494 Sum of Mulliken charges= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.198313 0.060136 -0.039139 0.011659 0.018689 -0.099039 2 C 0.060136 -0.009392 -0.107954 0.011995 0.011681 -0.016244 3 C -0.039139 -0.107954 0.724336 -0.107768 -0.039180 0.022125 4 C 0.011659 0.011995 -0.107768 -0.009859 0.060081 -0.016228 5 C 0.018689 0.011681 -0.039180 0.060081 0.198809 -0.099158 6 N -0.099039 -0.016244 0.022125 -0.016228 -0.099158 0.471978 7 H 0.000031 -0.001194 -0.002352 -0.001196 0.000030 -0.000006 8 H -0.000511 -0.001775 0.000003 0.000013 -0.000096 -0.000584 9 H -0.000785 0.001010 -0.000440 0.000085 0.000025 0.000037 10 H 0.000025 0.000085 -0.000443 0.001010 -0.000779 0.000037 11 H -0.000098 0.000014 0.000003 -0.001776 -0.000490 -0.000589 12 Ag -0.010465 -0.003337 0.001458 -0.003335 -0.010406 0.003532 13 Ag -0.003617 -0.001192 0.000533 -0.001188 -0.003588 0.000409 7 8 9 10 11 12 1 C 0.000031 -0.000511 -0.000785 0.000025 -0.000098 -0.010465 2 C -0.001194 -0.001775 0.001010 0.000085 0.000014 -0.003337 3 C -0.002352 0.000003 -0.000440 -0.000443 0.000003 0.001458 4 C -0.001196 0.000013 0.000085 0.001010 -0.001776 -0.003335 5 C 0.000030 -0.000096 0.000025 -0.000779 -0.000490 -0.010406 6 N -0.000006 -0.000584 0.000037 0.000037 -0.000589 0.003532 7 H -0.027295 0.000002 0.000122 0.000122 0.000002 0.000007 8 H 0.000002 -0.009148 0.000253 0.000000 0.000004 0.001881 9 H 0.000122 0.000253 0.000905 0.000003 0.000000 0.000367 10 H 0.000122 0.000000 0.000003 0.000928 0.000253 0.000367 11 H 0.000002 0.000004 0.000000 0.000253 -0.009171 0.001866 12 Ag 0.000007 0.001881 0.000367 0.000367 0.001866 0.064530 13 Ag 0.000000 0.000897 0.000095 0.000094 0.000889 0.025810 13 1 C -0.003617 2 C -0.001192 3 C 0.000533 4 C -0.001188 5 C -0.003588 6 N 0.000409 7 H 0.000000 8 H 0.000897 9 H 0.000095 10 H 0.000094 11 H 0.000889 12 Ag 0.025810 13 Ag 0.079487 Mulliken atomic spin densities: 1 1 C 0.135199 2 C -0.056166 3 C 0.451182 4 C -0.056507 5 C 0.135617 6 N 0.266270 7 H -0.031727 8 H -0.009059 9 H 0.001678 10 H 0.001703 11 H -0.009094 12 Ag 0.072276 13 Ag 0.098628 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C -0.790287 2 C 0.842538 3 C -1.304907 4 C 0.841722 5 C -0.794959 6 N 1.334984 7 H -0.028057 8 H -0.000421 9 H -0.002609 10 H -0.003072 11 H -0.000727 12 Ag -0.397788 13 Ag -0.696416 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.790708 2 C 0.839929 3 C -1.332964 4 C 0.838649 5 C -0.795687 6 N 1.334984 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.397788 13 Ag -0.696416 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3818.0858 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4379 Y= 1.1179 Z= 13.2906 Tot= 14.4035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.4126 YY= -87.1817 ZZ= -165.1584 XY= 1.1991 XZ= 13.9858 YZ= -6.7348 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 27.1716 YY= 25.4025 ZZ= -52.5742 XY= 1.1991 XZ= 13.9858 YZ= -6.7348 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -279.1674 YYY= 26.7160 ZZZ= 967.4182 XYY= -100.2019 XXY= 10.7824 XXZ= 187.6819 XZZ= -183.3448 YZZ= 41.9216 YYZ= 171.8575 XYZ= -7.3118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -995.0299 YYYY= -155.3629 ZZZZ= -8827.5286 XXXY= 31.7338 XXXZ= 570.2811 YYYX= 28.2575 YYYZ= -152.4489 ZZZX= 1033.2299 ZZZY= -342.6760 XXYY= -212.2301 XXZZ= -1306.6874 YYZZ= -1098.8055 XXYZ= -61.0177 YYXZ= 183.1677 ZZXY= 44.7778 N-N= 4.609842801003D+02 E-N=-2.137499818373D+03 KE= 3.546078437343D+02 Exact polarizability: 162.665 1.348 134.447 18.068 59.326 993.413 Approx polarizability: 248.417 2.129 191.416 29.062 91.8401585.671 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01435 16.13026 5.75568 5.38048 2 C(13) -0.01621 -18.22126 -6.50180 -6.07796 3 C(13) 0.05992 67.36648 24.03803 22.47104 4 C(13) -0.01625 -18.26846 -6.51864 -6.09370 5 C(13) 0.01440 16.18933 5.77676 5.40018 6 N(14) 0.09191 29.69778 10.59691 9.90611 7 H(1) -0.00706 -31.54229 -11.25507 -10.52138 8 H(1) -0.00270 -12.07049 -4.30705 -4.02628 9 H(1) 0.00034 1.53275 0.54692 0.51127 10 H(1) 0.00035 1.55875 0.55620 0.51994 11 H(1) -0.00271 -12.09213 -4.31477 -4.03350 12 Ag(107 0.00001 -0.00095 -0.00034 -0.00032 13 Ag(107 0.00000 -0.00059 -0.00021 -0.00020 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.079060 0.160200 -0.081139 2 Atom 0.009776 -0.026230 0.016454 3 Atom -0.240049 0.452152 -0.212103 4 Atom 0.009658 -0.026575 0.016917 5 Atom -0.079100 0.160413 -0.081313 6 Atom -0.350175 0.698457 -0.348282 7 Atom -0.031040 -0.000419 0.031459 8 Atom 0.010639 -0.004949 -0.005691 9 Atom 0.003286 -0.004200 0.000914 10 Atom 0.003338 -0.004201 0.000863 11 Atom 0.009862 -0.004931 -0.004931 12 Atom -0.004357 -0.001454 0.005810 13 Atom -0.000957 -0.000414 0.001371 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.031054 0.000611 0.028933 2 Atom -0.000014 0.003757 0.001978 3 Atom 0.000839 0.000373 0.102028 4 Atom 0.000221 -0.003506 0.001923 5 Atom -0.030750 -0.000796 0.030126 6 Atom -0.003904 0.000215 -0.109189 7 Atom -0.000159 0.001200 -0.005723 8 Atom -0.002069 0.009891 -0.000588 9 Atom -0.000180 -0.000888 -0.000481 10 Atom 0.000187 0.000780 -0.000488 11 Atom 0.002087 -0.010504 -0.000692 12 Atom -0.000211 0.000244 -0.008468 13 Atom 0.000000 0.000053 0.000065 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0869 -11.657 -4.160 -3.888 0.6037 -0.1672 0.7795 1 C(13) Bbb -0.0806 -10.819 -3.861 -3.609 0.7875 -0.0276 -0.6157 Bcc 0.1675 22.476 8.020 7.497 0.1244 0.9855 0.1150 Baa -0.0263 -3.532 -1.260 -1.178 0.0052 0.9989 -0.0467 2 C(13) Bbb 0.0081 1.088 0.388 0.363 0.9137 -0.0237 -0.4057 Bcc 0.0182 2.444 0.872 0.815 0.4063 0.0405 0.9128 Baa -0.2401 -32.213 -11.494 -10.745 0.9998 0.0016 -0.0193 3 C(13) Bbb -0.2274 -30.517 -10.889 -10.179 0.0193 -0.1485 0.9887 Bcc 0.4675 62.730 22.384 20.925 0.0013 0.9889 0.1485 Baa -0.0267 -3.578 -1.277 -1.193 -0.0104 0.9989 -0.0449 4 C(13) Bbb 0.0083 1.109 0.396 0.370 0.9285 0.0263 0.3704 Bcc 0.0184 2.469 0.881 0.823 -0.3712 0.0378 0.9278 Baa -0.0871 -11.684 -4.169 -3.897 -0.5706 -0.1687 0.8037 5 C(13) Bbb -0.0808 -10.847 -3.871 -3.618 0.8120 0.0307 0.5829 Bcc 0.1679 22.532 8.040 7.516 -0.1230 0.9852 0.1195 Baa -0.3596 -13.867 -4.948 -4.626 0.0199 0.1027 0.9945 6 N(14) Bbb -0.3502 -13.506 -4.819 -4.505 0.9998 0.0016 -0.0202 Bcc 0.7097 27.373 9.767 9.131 -0.0037 0.9947 -0.1027 Baa -0.0311 -16.574 -5.914 -5.528 0.9998 0.0016 -0.0190 7 H(1) Bbb -0.0014 -0.755 -0.269 -0.252 0.0017 0.9852 0.1715 Bcc 0.0325 17.329 6.183 5.780 0.0190 -0.1715 0.9850 Baa -0.0104 -5.536 -1.975 -1.846 -0.4303 -0.0665 0.9002 8 H(1) Bbb -0.0051 -2.745 -0.980 -0.916 0.0647 0.9924 0.1042 Bcc 0.0155 8.281 2.955 2.762 0.9004 -0.1031 0.4227 Baa -0.0043 -2.270 -0.810 -0.757 0.0353 0.9945 0.0986 9 H(1) Bbb 0.0007 0.359 0.128 0.120 0.3134 -0.1047 0.9438 Bcc 0.0036 1.911 0.682 0.637 0.9490 -0.0024 -0.3154 Baa -0.0043 -2.271 -0.810 -0.758 -0.0348 0.9944 0.1000 10 H(1) Bbb 0.0007 0.370 0.132 0.123 -0.2743 -0.1057 0.9558 Bcc 0.0036 1.901 0.678 0.634 0.9610 0.0058 0.2764 Baa -0.0104 -5.551 -1.981 -1.852 0.4645 -0.0654 0.8832 11 H(1) Bbb -0.0051 -2.742 -0.978 -0.915 -0.0633 0.9923 0.1067 Bcc 0.0155 8.293 2.959 2.766 0.8833 0.1055 -0.4567 Baa -0.0070 0.153 0.054 0.051 0.0157 0.8350 0.5501 12 Ag(107 Bbb -0.0044 0.095 0.034 0.032 0.9997 -0.0020 -0.0256 Bcc 0.0114 -0.247 -0.088 -0.082 0.0203 -0.5503 0.8347 Baa -0.0010 0.021 0.007 0.007 0.9997 0.0023 -0.0230 13 Ag(107 Bbb -0.0004 0.009 0.003 0.003 -0.0032 0.9993 -0.0362 Bcc 0.0014 -0.030 -0.011 -0.010 0.0229 0.0362 0.9991 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 10:37:44 2008, MaxMem= 6291456 cpu: 0.6 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-2.13943459D+00 4.39809367D-01 5.22892821D+00 Polarizability= 1.62664966D+02 1.34809338D+00 1.34447138D+02 1.80684024D+01 5.93255001D+01 9.93413359D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311452 -0.000305978 -0.000311206 2 6 0.000082808 -0.000407689 0.000130967 3 6 -0.000001357 -0.000669152 -0.000374324 4 6 -0.000068654 -0.000407489 0.000127272 5 6 -0.000321242 -0.000306997 -0.000305784 6 7 0.000009873 -0.000136574 0.000706659 7 1 0.000009898 0.000401357 0.000095228 8 1 0.000064259 0.000261423 0.000040999 9 1 0.000017835 0.000303252 0.000030550 10 1 -0.000009259 0.000304341 0.000018415 11 1 -0.000068131 0.000263086 0.000033409 12 47 -0.000007978 -0.000386150 -0.000020597 13 47 -0.000019505 -0.000803158 -0.000171587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803158 RMS 0.000294902 Leave Link 716 at Tue Jun 3 10:37:44 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Tue Jun 3 10:37:44 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 460.9642425712 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 10:37:45 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= 1570 LenP2D= 7811. 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 10:37:48 2008, MaxMem= 6291456 cpu: 2.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 460.4872369251 hartrees. Leave Link 303 at Tue Jun 3 10:37:48 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7607 Leave Link 401 at Tue Jun 3 10:37:48 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 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. E= -539.840263239182 DIIS: error= 2.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -539.840263239182 IErMin= 1 ErrMin= 2.00D-03 ErrMax= 2.00D-03 EMaxC= 1.00D-01 BMatC= 4.32D-04 BMatP= 4.32D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.047 Goal= None Shift= 0.000 Gap= 0.120 Goal= None Shift= 0.000 GapD= 0.047 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.69D-03 MaxDP=4.36D-02 OVMax= 1.64D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 4.23D-04 CP: 1.00D+00 E= -539.840657739817 Delta-E= -0.000394500635 Rises=F Damp=T DIIS: error= 1.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -539.840657739817 IErMin= 2 ErrMin= 1.15D-03 ErrMax= 1.15D-03 EMaxC= 1.00D-01 BMatC= 1.94D-04 BMatP= 4.32D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 Coeff-Com: -0.133D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.131D+00 0.113D+01 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=2.97D-02 DE=-3.95D-04 OVMax= 1.97D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.49D-04 CP: 1.00D+00 3.00D+00 E= -539.841525943411 Delta-E= -0.000868203594 Rises=F Damp=F DIIS: error= 6.34D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -539.841525943411 IErMin= 3 ErrMin= 6.34D-04 ErrMax= 6.34D-04 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 1.94D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.34D-03 Coeff-Com: 0.659D+00-0.510D+00 0.851D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.654D+00-0.506D+00 0.852D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=2.22D-04 MaxDP=4.95D-03 DE=-8.68D-04 OVMax= 8.58D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.82D-04 CP: 1.00D+00 3.00D+00 1.36D+00 E= -539.841656001008 Delta-E= -0.000130057597 Rises=F Damp=F DIIS: error= 4.50D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -539.841656001008 IErMin= 4 ErrMin= 4.50D-04 ErrMax= 4.50D-04 EMaxC= 1.00D-01 BMatC= 6.25D-05 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.50D-03 Coeff-Com: 0.648D+00-0.793D+00 0.316D+00 0.828D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.645D+00-0.789D+00 0.315D+00 0.829D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=3.09D-03 DE=-1.30D-04 OVMax= 1.19D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 7.16D-05 CP: 1.00D+00 3.00D+00 1.71D+00 1.38D+00 E= -539.841697521363 Delta-E= -0.000041520355 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -539.841697521363 IErMin= 5 ErrMin= 1.87D-04 ErrMax= 1.87D-04 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 6.25D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: 0.277D+00-0.413D+00-0.121D+00 0.467D+00 0.790D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.277D+00-0.412D+00-0.121D+00 0.466D+00 0.790D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=2.39D-03 DE=-4.15D-05 OVMax= 1.11D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 4.40D-05 CP: 1.00D+00 3.00D+00 1.96D+00 1.66D+00 1.81D+00 E= -539.841713285741 Delta-E= -0.000015764377 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -539.841713285741 IErMin= 6 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 4.36D-06 BMatP= 1.64D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.471D-01-0.113D+00-0.149D+00 0.821D-01 0.505D+00 0.629D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.471D-01-0.113D+00-0.149D+00 0.820D-01 0.504D+00 0.629D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=6.21D-05 MaxDP=9.70D-04 DE=-1.58D-05 OVMax= 5.45D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 3.00D+00 2.08D+00 1.76D+00 2.27D+00 CP: 1.29D+00 E= -539.841716891251 Delta-E= -0.000003605511 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -539.841716891251 IErMin= 7 ErrMin= 1.08D-04 ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 4.36D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.442D-01 0.552D-01-0.363D-01-0.102D+00 0.415D-01 0.474D+00 Coeff-Com: 0.612D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.442D-01 0.551D-01-0.363D-01-0.102D+00 0.415D-01 0.474D+00 Coeff: 0.612D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=2.77D-05 MaxDP=5.56D-04 DE=-3.61D-06 OVMax= 2.77D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 8.99D-06 CP: 1.00D+00 3.00D+00 2.11D+00 1.78D+00 2.56D+00 CP: 1.59D+00 9.02D-01 E= -539.841717908159 Delta-E= -0.000001016908 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -539.841717908159 IErMin= 8 ErrMin= 3.44D-05 ErrMax= 3.44D-05 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-01 0.530D-01 0.174D-01-0.834D-01-0.109D+00 0.930D-01 Coeff-Com: 0.334D+00 0.728D+00 Coeff: -0.338D-01 0.530D-01 0.174D-01-0.834D-01-0.109D+00 0.930D-01 Coeff: 0.334D+00 0.728D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=2.82D-04 DE=-1.02D-06 OVMax= 1.47D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 4.09D-06 CP: 1.00D+00 3.00D+00 2.13D+00 1.80D+00 2.70D+00 CP: 1.72D+00 1.05D+00 1.18D+00 E= -539.841718122079 Delta-E= -0.000000213920 Rises=F Damp=F DIIS: error= 9.97D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -539.841718122079 IErMin= 9 ErrMin= 9.97D-06 ErrMax= 9.97D-06 EMaxC= 1.00D-01 BMatC= 3.34D-08 BMatP= 2.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-02-0.645D-03 0.718D-02-0.360D-02-0.330D-01-0.781D-01 Coeff-Com: 0.994D-02 0.234D+00 0.863D+00 Coeff: 0.154D-02-0.645D-03 0.718D-02-0.360D-02-0.330D-01-0.781D-01 Coeff: 0.994D-02 0.234D+00 0.863D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=6.26D-06 MaxDP=1.07D-04 DE=-2.14D-07 OVMax= 5.01D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 3.00D+00 2.14D+00 1.81D+00 2.75D+00 CP: 1.77D+00 1.09D+00 1.29D+00 1.29D+00 E= -539.841718148676 Delta-E= -0.000000026596 Rises=F Damp=F DIIS: error= 7.63D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -539.841718148676 IErMin=10 ErrMin= 7.63D-06 ErrMax= 7.63D-06 EMaxC= 1.00D-01 BMatC= 7.02D-09 BMatP= 3.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.660D-02-0.879D-02 0.179D-02 0.107D-01 0.417D-02-0.495D-01 Coeff-Com: -0.357D-01-0.342D-02 0.438D+00 0.636D+00 Coeff: 0.660D-02-0.879D-02 0.179D-02 0.107D-01 0.417D-02-0.495D-01 Coeff: -0.357D-01-0.342D-02 0.438D+00 0.636D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=3.60D-05 DE=-2.66D-08 OVMax= 9.73D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.18D-07 CP: 1.00D+00 3.00D+00 2.14D+00 1.81D+00 2.74D+00 CP: 1.76D+00 1.11D+00 1.34D+00 1.35D+00 9.76D-01 E= -539.841718153643 Delta-E= -0.000000004967 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -539.841718153643 IErMin=11 ErrMin= 2.25D-06 ErrMax= 2.25D-06 EMaxC= 1.00D-01 BMatC= 8.84D-10 BMatP= 7.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-02-0.240D-02-0.338D-03 0.523D-02 0.595D-02-0.879D-02 Coeff-Com: -0.205D-01-0.287D-01 0.111D-01 0.182D+00 0.855D+00 Coeff: 0.170D-02-0.240D-02-0.338D-03 0.523D-02 0.595D-02-0.879D-02 Coeff: -0.205D-01-0.287D-01 0.111D-01 0.182D+00 0.855D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=6.63D-07 MaxDP=2.23D-05 DE=-4.97D-09 OVMax= 5.63D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.29D-07 CP: 1.00D+00 3.00D+00 2.14D+00 1.81D+00 2.74D+00 CP: 1.76D+00 1.10D+00 1.36D+00 1.41D+00 1.16D+00 CP: 1.19D+00 E= -539.841718154715 Delta-E= -0.000000001072 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -539.841718154715 IErMin=12 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D-01 BMatC= 4.22D-10 BMatP= 8.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.160D-02-0.792D-03-0.380D-03 0.346D-02 0.134D-01 Coeff-Com: 0.646D-03-0.237D-01-0.155D+00-0.838D-01 0.505D+00 0.740D+00 Coeff: -0.120D-02 0.160D-02-0.792D-03-0.380D-03 0.346D-02 0.134D-01 Coeff: 0.646D-03-0.237D-01-0.155D+00-0.838D-01 0.505D+00 0.740D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=5.16D-07 MaxDP=8.97D-06 DE=-1.07D-09 OVMax= 3.38D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 3.00D+00 2.13D+00 1.81D+00 2.74D+00 CP: 1.75D+00 1.10D+00 1.36D+00 1.43D+00 1.23D+00 CP: 1.49D+00 1.27D+00 E= -539.841718154728 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 5.31D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -539.841718154728 IErMin=13 ErrMin= 5.31D-07 ErrMax= 5.31D-07 EMaxC= 1.00D-01 BMatC= 5.87D-11 BMatP= 4.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-03 0.372D-03 0.921D-04-0.129D-02-0.166D-02 0.606D-03 Coeff-Com: 0.608D-02 0.464D-02-0.217D-02-0.141D-01-0.201D+00 0.386D-01 Coeff-Com: 0.117D+01 Coeff: -0.266D-03 0.372D-03 0.921D-04-0.129D-02-0.166D-02 0.606D-03 Coeff: 0.608D-02 0.464D-02-0.217D-02-0.141D-01-0.201D+00 0.386D-01 Coeff: 0.117D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=5.42D-06 DE=-1.30D-11 OVMax= 2.17D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 6.61D-08 CP: 1.00D+00 3.00D+00 2.13D+00 1.81D+00 2.74D+00 CP: 1.75D+00 1.10D+00 1.36D+00 1.44D+00 1.26D+00 CP: 1.56D+00 1.50D+00 1.28D+00 E= -539.841718154487 Delta-E= 0.000000000241 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -539.841718154728 IErMin=14 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 5.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-04-0.223D-04 0.101D-03-0.268D-03-0.594D-03-0.921D-03 Coeff-Com: 0.132D-02 0.267D-02 0.875D-02 0.505D-02-0.760D-01-0.433D-01 Coeff-Com: 0.231D+00 0.873D+00 Coeff: 0.289D-04-0.223D-04 0.101D-03-0.268D-03-0.594D-03-0.921D-03 Coeff: 0.132D-02 0.267D-02 0.875D-02 0.505D-02-0.760D-01-0.433D-01 Coeff: 0.231D+00 0.873D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=4.69D-08 MaxDP=9.02D-07 DE= 2.41D-10 OVMax= 4.34D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 3.00D+00 2.14D+00 1.81D+00 2.74D+00 CP: 1.75D+00 1.10D+00 1.36D+00 1.44D+00 1.26D+00 CP: 1.56D+00 1.52D+00 1.34D+00 1.24D+00 E= -539.841718154603 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 8.35D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -539.841718154728 IErMin=15 ErrMin= 8.35D-08 ErrMax= 8.35D-08 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 2.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.660D-04-0.904D-04 0.467D-06 0.176D-03 0.188D-03-0.557D-03 Coeff-Com: -0.784D-03 0.932D-04 0.401D-02 0.615D-02 0.142D-01-0.306D-01 Coeff-Com: -0.178D+00 0.460D+00 0.725D+00 Coeff: 0.660D-04-0.904D-04 0.467D-06 0.176D-03 0.188D-03-0.557D-03 Coeff: -0.784D-03 0.932D-04 0.401D-02 0.615D-02 0.142D-01-0.306D-01 Coeff: -0.178D+00 0.460D+00 0.725D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=4.28D-07 DE=-1.15D-10 OVMax= 1.74D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 3.00D+00 2.14D+00 1.81D+00 2.74D+00 CP: 1.75D+00 1.10D+00 1.36D+00 1.44D+00 1.26D+00 CP: 1.56D+00 1.52D+00 1.36D+00 1.36D+00 1.26D+00 E= -539.841718154421 Delta-E= 0.000000000181 Rises=F Damp=F DIIS: error= 2.62D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -539.841718154728 IErMin=16 ErrMin= 2.62D-08 ErrMax= 2.62D-08 EMaxC= 1.00D-01 BMatC= 1.15D-13 BMatP= 1.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-04 0.189D-04-0.103D-04 0.177D-04 0.923D-04 0.230D-03 Coeff-Com: -0.759D-04-0.462D-03-0.218D-02-0.198D-02 0.128D-01 0.106D-01 Coeff-Com: -0.237D-01-0.223D+00 0.907D-03 0.123D+01 Coeff: -0.143D-04 0.189D-04-0.103D-04 0.177D-04 0.923D-04 0.230D-03 Coeff: -0.759D-04-0.462D-03-0.218D-02-0.198D-02 0.128D-01 0.106D-01 Coeff: -0.237D-01-0.223D+00 0.907D-03 0.123D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=2.51D-07 DE= 1.81D-10 OVMax= 8.16D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 5.08D-09 CP: 1.00D+00 3.00D+00 2.14D+00 1.81D+00 2.74D+00 CP: 1.75D+00 1.10D+00 1.36D+00 1.44D+00 1.26D+00 CP: 1.56D+00 1.52D+00 1.35D+00 1.40D+00 1.64D+00 CP: 1.47D+00 E= -539.841718154104 Delta-E= 0.000000000318 Rises=F Damp=F DIIS: error= 8.81D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=13 EnMin= -539.841718154728 IErMin=17 ErrMin= 8.81D-09 ErrMax= 8.81D-09 EMaxC= 1.00D-01 BMatC= 1.79D-14 BMatP= 1.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-04 0.169D-04-0.287D-05-0.182D-04 0.491D-05 0.147D-03 Coeff-Com: 0.699D-04-0.123D-03-0.121D-02-0.130D-02 0.203D-02 0.723D-02 Coeff-Com: 0.143D-01-0.128D+00-0.872D-01 0.401D+00 0.793D+00 Coeff: -0.123D-04 0.169D-04-0.287D-05-0.182D-04 0.491D-05 0.147D-03 Coeff: 0.699D-04-0.123D-03-0.121D-02-0.130D-02 0.203D-02 0.723D-02 Coeff: 0.143D-01-0.128D+00-0.872D-01 0.401D+00 0.793D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=3.50D-09 MaxDP=1.05D-07 DE= 3.18D-10 OVMax= 2.37D-07 SCF Done: E(UB+HF-LYP) = -539.841718154 A.U. after 17 cycles Convg = 0.3502D-08 -V/T = 2.5222 S**2 = 0.7614 KE= 3.546406840568D+02 PE=-2.137406923390D+03 EE= 7.824372842537D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7614, after 0.7501 Leave Link 502 at Tue Jun 3 10:41:48 2008, MaxMem= 6291456 cpu: 239.5 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 108 NOA= 41 NOB= 40 NVA= 67 NVB= 68 **** Warning!!: The smallest alpha delta epsilon is 0.38532633D-01 Leave Link 801 at Tue Jun 3 10:41:49 2008, MaxMem= 6291456 cpu: 0.0 (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= 1570 LenP2D= 7811. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 10:41:52 2008, MaxMem= 6291456 cpu: 3.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 13. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jun 3 10:41:52 2008, MaxMem= 6291456 cpu: 0.2 (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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Jun 3 10:48:22 2008, MaxMem= 6291456 cpu: 387.9 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291376 using IRadAn= 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 2 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 1.15D-15 Conv= 1.00D-12. Inverted reduced A of dimension 48 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.148889D+03 2 0.351601D+00 0.118066D+03 3 0.843506D+01 0.132384D+02 0.531008D+03 Isotropic polarizability for W= 0.000000 265.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 10:52:31 2008, MaxMem= 6291456 cpu: 248.4 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.17522 -10.06734 -10.06731 -10.04961 -10.04958 Alpha occ. eigenvalues -- -10.03571 -3.43047 -3.41530 -2.06995 -2.06894 Alpha occ. eigenvalues -- -2.06769 -2.05587 -2.05195 -2.05185 -0.76784 Alpha occ. eigenvalues -- -0.63633 -0.60669 -0.48023 -0.46566 -0.37341 Alpha occ. eigenvalues -- -0.32557 -0.31419 -0.28099 -0.25999 -0.24142 Alpha occ. eigenvalues -- -0.20493 -0.19670 -0.16927 -0.16583 -0.15611 Alpha occ. eigenvalues -- -0.15607 -0.14553 -0.14164 -0.13887 -0.13886 Alpha occ. eigenvalues -- -0.13409 -0.12416 -0.11861 -0.10089 -0.03349 Alpha occ. eigenvalues -- 0.04922 Alpha virt. eigenvalues -- 0.08775 0.11313 0.11594 0.13831 0.15069 Alpha virt. eigenvalues -- 0.15614 0.16028 0.16532 0.22270 0.22826 Alpha virt. eigenvalues -- 0.24208 0.25736 0.26450 0.27209 0.28060 Alpha virt. eigenvalues -- 0.29058 0.29533 0.31644 0.34990 0.36658 Alpha virt. eigenvalues -- 0.37573 0.39075 0.41715 0.43543 0.45827 Alpha virt. eigenvalues -- 0.47961 0.49369 0.50767 0.51433 0.51771 Alpha virt. eigenvalues -- 0.52691 0.55983 0.56306 0.57586 0.58475 Alpha virt. eigenvalues -- 0.62494 0.64839 0.71248 0.71418 0.71700 Alpha virt. eigenvalues -- 0.72264 0.74036 0.76189 0.78382 0.79735 Alpha virt. eigenvalues -- 0.79996 0.80294 0.84657 0.85785 0.87296 Alpha virt. eigenvalues -- 0.91111 0.97745 1.02505 1.02812 1.15233 Alpha virt. eigenvalues -- 1.20012 1.21577 1.24700 1.26719 1.29306 Alpha virt. eigenvalues -- 1.32979 1.35961 1.47976 1.53644 1.67418 Alpha virt. eigenvalues -- 1.87196 2.43877 Beta occ. eigenvalues -- -14.16790 -10.06528 -10.06524 -10.05021 -10.05018 Beta occ. eigenvalues -- -10.02907 -3.43022 -3.41527 -2.06965 -2.06882 Beta occ. eigenvalues -- -2.06738 -2.05584 -2.05194 -2.05182 -0.75657 Beta occ. eigenvalues -- -0.62658 -0.60215 -0.46867 -0.46346 -0.37034 Beta occ. eigenvalues -- -0.32206 -0.31050 -0.27993 -0.25545 -0.22119 Beta occ. eigenvalues -- -0.20234 -0.19408 -0.16654 -0.16564 -0.15582 Beta occ. eigenvalues -- -0.15576 -0.14360 -0.13882 -0.13881 -0.13555 Beta occ. eigenvalues -- -0.13392 -0.10660 -0.09972 -0.09497 -0.03230 Beta virt. eigenvalues -- 0.08851 0.11319 0.11502 0.13294 0.14289 Beta virt. eigenvalues -- 0.15102 0.15687 0.16085 0.16607 0.22290 Beta virt. eigenvalues -- 0.22926 0.24295 0.26489 0.27676 0.27789 Beta virt. eigenvalues -- 0.28782 0.29188 0.29596 0.32030 0.35096 Beta virt. eigenvalues -- 0.36722 0.37876 0.39296 0.41999 0.43665 Beta virt. eigenvalues -- 0.46658 0.48165 0.49656 0.51214 0.52044 Beta virt. eigenvalues -- 0.52736 0.53387 0.56314 0.56697 0.57708 Beta virt. eigenvalues -- 0.59594 0.63001 0.65132 0.71533 0.71657 Beta virt. eigenvalues -- 0.71905 0.72449 0.74141 0.76581 0.78553 Beta virt. eigenvalues -- 0.79815 0.80046 0.80695 0.86006 0.86025 Beta virt. eigenvalues -- 0.87373 0.91383 0.97962 1.02884 1.03112 Beta virt. eigenvalues -- 1.15435 1.20741 1.21627 1.25110 1.26994 Beta virt. eigenvalues -- 1.29492 1.32989 1.36062 1.48338 1.53691 Beta virt. eigenvalues -- 1.67552 1.88094 2.43994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.318294 0.533166 -0.122952 -0.004489 -0.152184 0.348487 2 C 0.533166 5.162531 0.415915 -0.054422 -0.004435 -0.071364 3 C -0.122952 0.415915 5.470365 0.416091 -0.123026 -0.006878 4 C -0.004489 -0.054422 0.416091 5.161016 0.533622 -0.071291 5 C -0.152184 -0.004435 -0.123026 0.533622 5.318448 0.349518 6 N 0.348487 -0.071364 -0.006878 -0.071291 0.349518 6.672445 7 H 0.004014 -0.018410 0.307699 -0.018330 0.004028 -0.000044 8 H 0.326289 -0.042564 0.006242 -0.001319 0.006354 -0.029217 9 H -0.018368 0.295194 -0.014114 0.006335 0.000328 0.003551 10 H 0.000334 0.006335 -0.014101 0.295275 -0.018455 0.003562 11 H 0.006369 -0.001317 0.006237 -0.042385 0.326211 -0.029085 12 Ag -0.013002 -0.001818 -0.000584 -0.001812 -0.012862 0.142814 13 Ag -0.001880 -0.000757 0.000300 -0.000751 -0.001869 -0.007617 7 8 9 10 11 12 1 C 0.004014 0.326289 -0.018368 0.000334 0.006369 -0.013002 2 C -0.018410 -0.042564 0.295194 0.006335 -0.001317 -0.001818 3 C 0.307699 0.006242 -0.014114 -0.014101 0.006237 -0.000584 4 C -0.018330 -0.001319 0.006335 0.295275 -0.042385 -0.001812 5 C 0.004028 0.006354 0.000328 -0.018455 0.326211 -0.012862 6 N -0.000044 -0.029217 0.003551 0.003562 -0.029085 0.142814 7 H 0.541276 -0.000084 -0.000068 -0.000071 -0.000084 0.000510 8 H -0.000084 0.533466 0.002537 0.000000 -0.000096 0.004726 9 H -0.000068 0.002537 0.553329 -0.000098 0.000000 0.001713 10 H -0.000071 0.000000 -0.000098 0.553099 0.002535 0.001703 11 H -0.000084 -0.000096 0.000000 0.002535 0.533022 0.004654 12 Ag 0.000510 0.004726 0.001713 0.001703 0.004654 18.701866 13 Ag 0.000004 0.000389 0.000062 0.000062 0.000400 0.226828 13 1 C -0.001880 2 C -0.000757 3 C 0.000300 4 C -0.000751 5 C -0.001869 6 N -0.007617 7 H 0.000004 8 H 0.000389 9 H 0.000062 10 H 0.000062 11 H 0.000400 12 Ag 0.226828 13 Ag 19.104467 Mulliken atomic charges: 1 1 C -0.224077 2 C -0.218055 3 C -0.341194 4 C -0.217542 5 C -0.225677 6 N -0.304881 7 H 0.179560 8 H 0.193275 9 H 0.169599 10 H 0.169821 11 H 0.193541 12 Ag -0.054734 13 Ag -0.319637 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030802 2 C -0.048456 3 C -0.161634 4 C -0.047720 5 C -0.032136 6 N -0.304881 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.054734 13 Ag -0.319637 Sum of Mulliken charges= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.207501 0.069097 -0.043742 0.013445 0.020257 -0.113684 2 C 0.069097 0.001943 -0.128986 0.015078 0.013451 -0.019845 3 C -0.043742 -0.128986 0.825772 -0.128914 -0.043764 0.026411 4 C 0.013445 0.015078 -0.128914 0.001767 0.069062 -0.019848 5 C 0.020257 0.013451 -0.043764 0.069062 0.207932 -0.113762 6 N -0.113684 -0.019845 0.026411 -0.019848 -0.113762 0.549678 7 H 0.000058 -0.001437 -0.002267 -0.001441 0.000057 0.000000 8 H 0.000368 -0.001556 0.000090 -0.000005 -0.000096 -0.000338 9 H -0.001010 0.001882 -0.000174 0.000040 0.000005 0.000010 10 H 0.000005 0.000040 -0.000176 0.001882 -0.001007 0.000010 11 H -0.000097 -0.000004 0.000089 -0.001554 0.000383 -0.000345 12 Ag -0.007655 -0.002332 0.001123 -0.002322 -0.007598 0.002709 13 Ag -0.001336 -0.000480 0.000366 -0.000479 -0.001327 0.001830 7 8 9 10 11 12 1 C 0.000058 0.000368 -0.001010 0.000005 -0.000097 -0.007655 2 C -0.001437 -0.001556 0.001882 0.000040 -0.000004 -0.002332 3 C -0.002267 0.000090 -0.000174 -0.000176 0.000089 0.001123 4 C -0.001441 -0.000005 0.000040 0.001882 -0.001554 -0.002322 5 C 0.000057 -0.000096 0.000005 -0.001007 0.000383 -0.007598 6 N 0.000000 -0.000338 0.000010 0.000010 -0.000345 0.002709 7 H -0.031123 0.000003 0.000155 0.000156 0.000003 0.000040 8 H 0.000003 -0.010779 0.000203 0.000000 0.000003 0.001460 9 H 0.000155 0.000203 -0.000393 0.000002 0.000000 0.000168 10 H 0.000156 0.000000 0.000002 -0.000382 0.000202 0.000167 11 H 0.000003 0.000003 0.000000 0.000202 -0.010797 0.001442 12 Ag 0.000040 0.001460 0.000168 0.000167 0.001442 0.034895 13 Ag 0.000003 0.000204 0.000019 0.000019 0.000203 0.010619 13 1 C -0.001336 2 C -0.000480 3 C 0.000366 4 C -0.000479 5 C -0.001327 6 N 0.001830 7 H 0.000003 8 H 0.000204 9 H 0.000019 10 H 0.000019 11 H 0.000203 12 Ag 0.010619 13 Ag 0.013510 Mulliken atomic spin densities: 1 1 C 0.143206 2 C -0.053148 3 C 0.505828 4 C -0.053289 5 C 0.143593 6 N 0.312827 7 H -0.035794 8 H -0.010443 9 H 0.000907 10 H 0.000919 11 H -0.010473 12 Ag 0.032715 13 Ag 0.023151 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C -0.263873 2 C 0.353264 3 C -0.795444 4 C 0.353836 5 C -0.264111 6 N 0.068740 7 H -0.018300 8 H 0.017100 9 H -0.013750 10 H -0.013759 11 H 0.017075 12 Ag 0.093174 13 Ag -0.533952 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.246773 2 C 0.339514 3 C -0.813744 4 C 0.340077 5 C -0.247036 6 N 0.068740 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.093174 13 Ag -0.533952 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3801.9429 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5050 Y= 0.3583 Z= 9.4969 Tot= 10.9830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.6273 YY= -86.3224 ZZ= -144.0903 XY= 0.3633 XZ= 9.8884 YZ= -3.3828 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.7194 YY= 19.0242 ZZ= -38.7436 XY= 0.3633 XZ= 9.8884 YZ= -3.3828 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -280.0879 YYY= 22.8029 ZZZ= 786.3368 XYY= -99.3551 XXY= 8.5228 XXZ= 175.3389 XZZ= -161.6029 YZZ= 21.6053 YYZ= 162.7943 XYZ= -3.7188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -996.9833 YYYY= -145.5397 ZZZZ= -7451.2705 XXXY= 26.3135 XXXZ= 540.0322 YYYX= 24.0033 YYYZ= -132.8838 ZZZX= 843.1931 ZZZY= -209.9101 XXYY= -209.4585 XXZZ= -1237.9334 YYZZ= -1041.1068 XXYZ= -51.0841 YYXZ= 173.5133 ZZXY= 23.1236 N-N= 4.604872369251D+02 E-N=-2.137406923658D+03 KE= 3.546406840568D+02 Exact polarizability: 148.889 0.352 118.066 8.435 13.238 531.008 Approx polarizability: 229.816 0.433 170.892 9.718 13.823 672.467 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01407 15.81309 5.64250 5.27468 2 C(13) -0.01723 -19.36436 -6.90969 -6.45926 3 C(13) 0.06618 74.39961 26.54763 24.81704 4 C(13) -0.01724 -19.38590 -6.91737 -6.46644 5 C(13) 0.01412 15.87337 5.66401 5.29479 6 N(14) 0.09352 30.21605 10.78184 10.07899 7 H(1) -0.00780 -34.88644 -12.44835 -11.63686 8 H(1) -0.00289 -12.92910 -4.61342 -4.31268 9 H(1) 0.00018 0.82617 0.29480 0.27558 10 H(1) 0.00019 0.83874 0.29928 0.27977 11 H(1) -0.00290 -12.95293 -4.62193 -4.32063 12 Ag(107 0.00000 -0.00022 -0.00008 -0.00007 13 Ag(107 0.00000 -0.00026 -0.00009 -0.00009 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.083718 0.168447 -0.084728 2 Atom 0.006984 -0.020254 0.013271 3 Atom -0.267952 0.504850 -0.236898 4 Atom 0.006742 -0.020398 0.013657 5 Atom -0.083667 0.168720 -0.085053 6 Atom -0.411180 0.812304 -0.401124 7 Atom -0.034786 -0.000392 0.035178 8 Atom 0.011660 -0.005412 -0.006248 9 Atom 0.004041 -0.004608 0.000567 10 Atom 0.004134 -0.004610 0.000476 11 Atom 0.010822 -0.005398 -0.005425 12 Atom -0.007944 -0.003438 0.011382 13 Atom -0.000985 -0.000443 0.001428 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.021994 -0.001535 0.031080 2 Atom 0.000006 0.003984 0.001616 3 Atom 0.000958 0.000412 0.114477 4 Atom 0.000159 -0.003744 0.001602 5 Atom -0.021651 0.001379 0.031963 6 Atom -0.002488 0.000224 -0.020894 7 Atom -0.000164 0.001342 -0.005755 8 Atom -0.001999 0.010630 -0.000377 9 Atom -0.000132 -0.001384 -0.000578 10 Atom 0.000136 0.001243 -0.000581 11 Atom 0.002033 -0.011303 -0.000484 12 Atom -0.000150 0.000446 -0.005898 13 Atom 0.000007 0.000055 0.000361 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0914 -12.267 -4.377 -4.092 0.5747 -0.1450 0.8054 1 C(13) Bbb -0.0826 -11.085 -3.955 -3.698 0.8141 0.0006 -0.5808 Bcc 0.1740 23.353 8.333 7.790 0.0837 0.9894 0.1183 Baa -0.0203 -2.729 -0.974 -0.910 0.0069 0.9988 -0.0489 2 C(13) Bbb 0.0051 0.681 0.243 0.227 0.9012 -0.0274 -0.4325 Bcc 0.0153 2.048 0.731 0.683 0.4333 0.0410 0.9003 Baa -0.2680 -35.957 -12.831 -11.994 0.9998 0.0016 -0.0191 3 C(13) Bbb -0.2542 -34.106 -12.170 -11.376 0.0191 -0.1491 0.9886 Bcc 0.5221 70.063 25.000 23.371 0.0013 0.9888 0.1491 Baa -0.0205 -2.748 -0.981 -0.917 -0.0125 0.9988 -0.0483 4 C(13) Bbb 0.0051 0.688 0.245 0.229 0.9173 0.0306 0.3969 Bcc 0.0154 2.060 0.735 0.687 -0.3979 0.0393 0.9166 Baa -0.0916 -12.295 -4.387 -4.101 -0.5424 -0.1467 0.8272 5 C(13) Bbb -0.0828 -11.114 -3.966 -3.707 0.8361 0.0023 0.5486 Bcc 0.1744 23.409 8.353 7.808 -0.0823 0.9892 0.1214 Baa -0.4112 -15.859 -5.659 -5.290 0.9998 0.0017 -0.0187 6 N(14) Bbb -0.4015 -15.484 -5.525 -5.165 0.0187 0.0172 0.9997 Bcc 0.8127 31.343 11.184 10.455 -0.0020 0.9998 -0.0172 Baa -0.0348 -18.574 -6.628 -6.196 0.9998 0.0016 -0.0190 7 H(1) Bbb -0.0013 -0.693 -0.247 -0.231 0.0014 0.9878 0.1558 Bcc 0.0361 19.267 6.875 6.427 0.0191 -0.1558 0.9876 Baa -0.0112 -5.995 -2.139 -2.000 -0.4258 -0.0878 0.9006 8 H(1) Bbb -0.0055 -2.957 -1.055 -0.986 0.0430 0.9922 0.1170 Bcc 0.0168 8.953 3.195 2.986 0.9038 -0.0885 0.4187 Baa -0.0047 -2.498 -0.891 -0.833 0.0337 0.9924 0.1182 9 H(1) Bbb 0.0002 0.083 0.030 0.028 0.3294 -0.1227 0.9362 Bcc 0.0045 2.414 0.862 0.805 0.9436 0.0074 -0.3310 Baa -0.0047 -2.499 -0.892 -0.834 -0.0322 0.9923 0.1194 10 H(1) Bbb 0.0002 0.089 0.032 0.030 -0.2929 -0.1236 0.9481 Bcc 0.0045 2.410 0.860 0.804 0.9556 -0.0045 0.2946 Baa -0.0113 -6.010 -2.144 -2.005 0.4602 -0.0867 0.8836 11 H(1) Bbb -0.0055 -2.956 -1.055 -0.986 -0.0412 0.9921 0.1188 Bcc 0.0168 8.966 3.199 2.991 0.8869 0.0911 -0.4529 Baa -0.0080 0.173 0.062 0.058 0.9998 0.0053 -0.0215 12 Ag(107 Bbb -0.0055 0.119 0.043 0.040 0.0021 0.9440 0.3298 Bcc 0.0135 -0.292 -0.104 -0.097 0.0220 -0.3298 0.9438 Baa -0.0010 0.021 0.008 0.007 0.9997 0.0026 -0.0232 13 Ag(107 Bbb -0.0005 0.011 0.004 0.004 -0.0068 0.9831 -0.1827 Bcc 0.0015 -0.032 -0.012 -0.011 0.0223 0.1828 0.9829 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 10:52:32 2008, MaxMem= 6291456 cpu: 0.6 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-2.16585079D+00 1.40958328D-01 3.73638407D+00 Polarizability= 1.48888940D+02 3.51600526D-01 1.18066057D+02 8.43506266D+00 1.32383643D+01 5.31008161D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002630472 -0.000298046 0.003081420 2 6 -0.001875497 0.000802861 -0.003233166 3 6 0.000067192 -0.000403170 0.004386064 4 6 0.001779212 0.000817515 -0.003330187 5 6 0.002761835 -0.000288192 0.002951626 6 7 -0.000109540 -0.001342787 -0.004821025 7 1 0.000022990 -0.000090971 0.000653942 8 1 -0.000209093 -0.000039071 0.000018340 9 1 -0.000581754 -0.000125060 0.000027667 10 1 0.000578241 -0.000120478 -0.000015681 11 1 0.000196952 -0.000040995 0.000007389 12 47 -0.000018402 0.001203778 0.000034504 13 47 0.000018335 -0.000075384 0.002093104 ------------------------------------------------------------------- Cartesian Forces: Max 0.004821025 RMS 0.001709641 Leave Link 716 at Tue Jun 3 10:52:32 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Leave Link 106 at Tue Jun 3 10:52:32 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 460.9642425712 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 10:52:33 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= 1570 LenP2D= 7811. 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 10:52:36 2008, MaxMem= 6291456 cpu: 2.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 461.4412482173 hartrees. Leave Link 303 at Tue Jun 3 10:52:36 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7607 Leave Link 401 at Tue Jun 3 10:52:36 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 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. E= -539.859678486672 DIIS: error= 2.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -539.859678486672 IErMin= 1 ErrMin= 2.00D-03 ErrMax= 2.00D-03 EMaxC= 1.00D-01 BMatC= 4.32D-04 BMatP= 4.32D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.014 Goal= None Shift= 0.000 Gap= 0.113 Goal= None Shift= 0.000 GapD= 0.014 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.87D-03 MaxDP=2.56D-01 OVMax= 4.17D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-03 CP: 9.99D-01 E= -539.859914054987 Delta-E= -0.000235568315 Rises=F Damp=T DIIS: error= 1.26D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -539.859914054987 IErMin= 2 ErrMin= 1.26D-03 ErrMax= 1.26D-03 EMaxC= 1.00D-01 BMatC= 8.65D-04 BMatP= 4.32D-04 IDIUse=3 WtCom= 2.20D-01 WtEn= 7.80D-01 Coeff-Com: 0.677D+00 0.323D+00 Coeff-En: 0.358D+00 0.642D+00 Coeff: 0.428D+00 0.572D+00 Gap= 0.021 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.79D-03 MaxDP=6.91D-02 DE=-2.36D-04 OVMax= 1.96D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 7.28D-04 CP: 9.98D-01 2.35D+00 E= -539.860836018770 Delta-E= -0.000921963783 Rises=F Damp=F DIIS: error= 1.60D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -539.860836018770 IErMin= 2 ErrMin= 1.26D-03 ErrMax= 1.60D-03 EMaxC= 1.00D-01 BMatC= 9.53D-04 BMatP= 4.32D-04 IDIUse=3 WtCom= 2.00D-01 WtEn= 8.00D-01 Coeff-Com: 0.755D+00-0.366D+00 0.611D+00 Coeff-En: 0.208D+00 0.000D+00 0.792D+00 Coeff: 0.317D+00-0.733D-01 0.756D+00 Gap= 0.028 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.31D-03 MaxDP=5.71D-02 DE=-9.22D-04 OVMax= 1.16D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 4.30D-04 CP: 1.00D+00 1.34D+00 1.30D+00 E= -539.860751760848 Delta-E= 0.000084257922 Rises=F Damp=F DIIS: error= 1.97D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -539.860836018770 IErMin= 2 ErrMin= 1.26D-03 ErrMax= 1.97D-03 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 4.32D-04 IDIUse=3 WtCom= 1.84D-01 WtEn= 8.16D-01 Coeff-Com: 0.205D+00 0.761D-01 0.400D+00 0.319D+00 Coeff-En: 0.000D+00 0.000D+00 0.520D+00 0.480D+00 Coeff: 0.376D-01 0.140D-01 0.498D+00 0.450D+00 Gap= 0.026 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=9.95D-04 MaxDP=4.94D-02 DE= 8.43D-05 OVMax= 8.76D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.88D-04 CP: 9.99D-01 2.14D+00 1.29D+00 8.40D-01 E= -539.861537633536 Delta-E= -0.000785872688 Rises=F Damp=F DIIS: error= 6.61D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -539.861537633536 IErMin= 5 ErrMin= 6.61D-04 ErrMax= 6.61D-04 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 4.32D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.61D-03 Coeff-Com: 0.363D+00-0.431D+00 0.291D+00 0.711D-01 0.706D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.647D-01 0.935D+00 Coeff: 0.361D+00-0.428D+00 0.289D+00 0.710D-01 0.707D+00 Gap= 0.026 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.90D-04 MaxDP=9.16D-03 DE=-7.86D-04 OVMax= 1.74D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 5.98D-05 CP: 9.99D-01 2.29D+00 1.26D+00 8.37D-01 1.03D+00 E= -539.861498878789 Delta-E= 0.000038754747 Rises=F Damp=F DIIS: error= 6.80D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -539.861537633536 IErMin= 5 ErrMin= 6.61D-04 ErrMax= 6.80D-04 EMaxC= 1.00D-01 BMatC= 2.03D-04 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.61D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.464D+00-0.617D+00 0.175D+00-0.486D-01 0.459D+00 0.568D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.157D+00 0.000D+00 0.843D+00 Coeff: 0.464D+00-0.617D+00 0.175D+00-0.486D-01 0.459D+00 0.568D+00 Gap= 0.027 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=7.01D-05 MaxDP=1.51D-03 DE= 3.88D-05 OVMax= 3.43D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.21D-05 CP: 9.99D-01 2.27D+00 1.29D+00 9.26D-01 1.13D+00 CP: 1.44D+00 E= -539.861557855930 Delta-E= -0.000058977141 Rises=F Damp=F DIIS: error= 4.85D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -539.861557855930 IErMin= 7 ErrMin= 4.85D-04 ErrMax= 4.85D-04 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.85D-03 Coeff-Com: 0.296D+00-0.372D+00 0.191D-02-0.472D-01-0.133D+00-0.749D-01 Coeff-Com: 0.133D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.631D-01 0.000D+00 0.000D+00 Coeff-En: 0.937D+00 Coeff: 0.295D+00-0.370D+00 0.190D-02-0.467D-01-0.133D+00-0.745D-01 Coeff: 0.133D+01 Gap= 0.027 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=9.33D-05 MaxDP=1.87D-03 DE=-5.90D-05 OVMax= 4.93D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.68D-05 CP: 9.99D-01 2.24D+00 1.35D+00 1.07D+00 1.26D+00 CP: 1.90D+00 1.27D+00 E= -539.861606227498 Delta-E= -0.000048371567 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -539.861606227498 IErMin= 8 ErrMin= 2.06D-04 ErrMax= 2.06D-04 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 1.02D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: 0.130D+00-0.150D+00-0.104D-01-0.765D-02-0.130D+00-0.227D+00 Coeff-Com: 0.718D+00 0.677D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.129D+00-0.150D+00-0.104D-01-0.764D-02-0.130D+00-0.226D+00 Coeff: 0.717D+00 0.678D+00 Gap= 0.027 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=3.84D-05 MaxDP=1.04D-03 DE=-4.84D-05 OVMax= 2.12D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 9.99D-01 2.24D+00 1.38D+00 1.13D+00 1.29D+00 CP: 1.89D+00 1.29D+00 1.45D+00 E= -539.861614005357 Delta-E= -0.000007777859 Rises=F Damp=F DIIS: error= 9.10D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -539.861614005357 IErMin= 9 ErrMin= 9.10D-05 ErrMax= 9.10D-05 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 1.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-01-0.355D-01 0.771D-02 0.475D-02 0.366D-01-0.901D-01 Coeff-Com: -0.794D-01 0.314D+00 0.815D+00 Coeff: 0.261D-01-0.355D-01 0.771D-02 0.475D-02 0.366D-01-0.901D-01 Coeff: -0.794D-01 0.314D+00 0.815D+00 Gap= 0.027 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=3.04D-05 MaxDP=1.00D-03 DE=-7.78D-06 OVMax= 1.09D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 5.92D-06 CP: 9.99D-01 2.24D+00 1.40D+00 1.17D+00 1.31D+00 CP: 1.83D+00 1.11D+00 1.97D+00 1.33D+00 E= -539.861615681343 Delta-E= -0.000001675986 Rises=F Damp=F DIIS: error= 4.37D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -539.861615681343 IErMin=10 ErrMin= 4.37D-05 ErrMax= 4.37D-05 EMaxC= 1.00D-01 BMatC= 6.08D-07 BMatP= 3.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-01-0.196D-01 0.168D-01-0.557D-02 0.470D-01 0.128D-01 Coeff-Com: -0.159D+00-0.701D-01 0.213D+00 0.950D+00 Coeff: 0.135D-01-0.196D-01 0.168D-01-0.557D-02 0.470D-01 0.128D-01 Coeff: -0.159D+00-0.701D-01 0.213D+00 0.950D+00 Gap= 0.027 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=2.98D-04 DE=-1.68D-06 OVMax= 4.71D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.73D-06 CP: 9.99D-01 2.24D+00 1.41D+00 1.18D+00 1.31D+00 CP: 1.79D+00 1.09D+00 2.12D+00 1.62D+00 1.27D+00 E= -539.861616007082 Delta-E= -0.000000325738 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -539.861616007082 IErMin=11 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 6.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.157D-02 0.849D-02-0.451D-02 0.124D-01 0.294D-01 Coeff-Com: -0.705D-01-0.131D+00-0.193D+00 0.588D+00 0.761D+00 Coeff: 0.166D-02-0.157D-02 0.849D-02-0.451D-02 0.124D-01 0.294D-01 Coeff: -0.705D-01-0.131D+00-0.193D+00 0.588D+00 0.761D+00 Gap= 0.027 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=8.36D-06 MaxDP=2.59D-04 DE=-3.26D-07 OVMax= 3.51D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 9.99D-01 2.25D+00 1.42D+00 1.19D+00 1.31D+00 CP: 1.77D+00 1.05D+00 2.28D+00 1.77D+00 1.50D+00 CP: 1.20D+00 E= -539.861616084796 Delta-E= -0.000000077715 Rises=F Damp=F DIIS: error= 7.49D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -539.861616084796 IErMin=12 ErrMin= 7.49D-06 ErrMax= 7.49D-06 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.242D-02-0.108D-02-0.799D-03-0.750D-02 0.123D-01 Coeff-Com: 0.992D-02-0.269D-01-0.134D+00 0.882D-02 0.231D+00 0.908D+00 Coeff: -0.128D-02 0.242D-02-0.108D-02-0.799D-03-0.750D-02 0.123D-01 Coeff: 0.992D-02-0.269D-01-0.134D+00 0.882D-02 0.231D+00 0.908D+00 Gap= 0.027 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=6.60D-05 DE=-7.77D-08 OVMax= 6.92D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.74D-07 CP: 9.99D-01 2.25D+00 1.42D+00 1.19D+00 1.32D+00 CP: 1.78D+00 1.04D+00 2.32D+00 1.79D+00 1.59D+00 CP: 1.34D+00 1.46D+00 E= -539.861616088002 Delta-E= -0.000000003206 Rises=F Damp=F DIIS: error= 2.70D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -539.861616088002 IErMin=13 ErrMin= 2.70D-06 ErrMax= 2.70D-06 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 3.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-03 0.536D-03-0.227D-02 0.782D-03-0.517D-02-0.224D-02 Coeff-Com: 0.209D-01 0.233D-01 0.213D-01-0.161D+00-0.896D-01 0.297D+00 Coeff-Com: 0.897D+00 Coeff: -0.261D-03 0.536D-03-0.227D-02 0.782D-03-0.517D-02-0.224D-02 Coeff: 0.209D-01 0.233D-01 0.213D-01-0.161D+00-0.896D-01 0.297D+00 Coeff: 0.897D+00 Gap= 0.027 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=3.90D-05 DE=-3.21D-09 OVMax= 5.95D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.27D-07 CP: 9.99D-01 2.25D+00 1.42D+00 1.19D+00 1.32D+00 CP: 1.78D+00 1.05D+00 2.29D+00 1.78D+00 1.56D+00 CP: 1.43D+00 1.70D+00 1.29D+00 E= -539.861616089400 Delta-E= -0.000000001398 Rises=F Damp=F DIIS: error= 7.85D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -539.861616089400 IErMin=14 ErrMin= 7.85D-07 ErrMax= 7.85D-07 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-03 0.305D-03-0.270D-03 0.402D-03-0.610D-04-0.345D-02 Coeff-Com: 0.175D-02 0.967D-02 0.258D-01-0.475D-01-0.217D-01-0.130D+00 Coeff-Com: 0.689D-01 0.110D+01 Coeff: -0.288D-03 0.305D-03-0.270D-03 0.402D-03-0.610D-04-0.345D-02 Coeff: 0.175D-02 0.967D-02 0.258D-01-0.475D-01-0.217D-01-0.130D+00 Coeff: 0.689D-01 0.110D+01 Gap= 0.027 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=2.38D-05 DE=-1.40D-09 OVMax= 2.04D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 9.99D-01 2.25D+00 1.42D+00 1.19D+00 1.32D+00 CP: 1.78D+00 1.05D+00 2.29D+00 1.77D+00 1.54D+00 CP: 1.46D+00 1.81D+00 1.52D+00 1.26D+00 E= -539.861616089214 Delta-E= 0.000000000185 Rises=F Damp=F DIIS: error= 3.48D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -539.861616089400 IErMin=15 ErrMin= 3.48D-07 ErrMax= 3.48D-07 EMaxC= 1.00D-01 BMatC= 5.94D-11 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-03 0.231D-03 0.511D-04 0.125D-03 0.542D-03-0.128D-02 Coeff-Com: -0.137D-02 0.223D-02 0.105D-01-0.115D-01 0.276D-02-0.926D-01 Coeff-Com: -0.464D-01 0.598D+00 0.538D+00 Coeff: -0.247D-03 0.231D-03 0.511D-04 0.125D-03 0.542D-03-0.128D-02 Coeff: -0.137D-02 0.223D-02 0.105D-01-0.115D-01 0.276D-02-0.926D-01 Coeff: -0.464D-01 0.598D+00 0.538D+00 Gap= 0.027 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=5.63D-08 MaxDP=1.45D-06 DE= 1.85D-10 OVMax= 2.11D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.06D-08 CP: 9.99D-01 2.25D+00 1.42D+00 1.19D+00 1.32D+00 CP: 1.78D+00 1.05D+00 2.29D+00 1.77D+00 1.54D+00 CP: 1.46D+00 1.82D+00 1.54D+00 1.31D+00 1.03D+00 E= -539.861616089264 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -539.861616089400 IErMin=16 ErrMin= 2.53D-07 ErrMax= 2.53D-07 EMaxC= 1.00D-01 BMatC= 3.18D-11 BMatP= 5.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-04 0.597D-04 0.259D-04-0.350D-04 0.215D-04 0.316D-03 Coeff-Com: -0.808D-04-0.109D-02-0.239D-02 0.482D-02 0.698D-02 0.769D-03 Coeff-Com: -0.314D-01-0.504D-01 0.144D+00 0.928D+00 Coeff: -0.428D-04 0.597D-04 0.259D-04-0.350D-04 0.215D-04 0.316D-03 Coeff: -0.808D-04-0.109D-02-0.239D-02 0.482D-02 0.698D-02 0.769D-03 Coeff: -0.314D-01-0.504D-01 0.144D+00 0.928D+00 Gap= 0.027 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=7.53D-08 MaxDP=2.01D-06 DE=-4.99D-11 OVMax= 3.97D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 9.99D-01 2.25D+00 1.42D+00 1.19D+00 1.32D+00 CP: 1.78D+00 1.05D+00 2.29D+00 1.77D+00 1.54D+00 CP: 1.47D+00 1.82D+00 1.55D+00 1.34D+00 1.13D+00 CP: 1.04D+00 E= -539.861616089092 Delta-E= 0.000000000172 Rises=F Damp=F DIIS: error= 5.59D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -539.861616089400 IErMin=17 ErrMin= 5.59D-08 ErrMax= 5.59D-08 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 3.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-04 0.277D-04 0.620D-05-0.285D-04-0.487D-04 0.269D-03 Coeff-Com: 0.105D-03-0.748D-03-0.206D-02 0.354D-02 0.364D-02 0.673D-02 Coeff-Com: -0.145D-01-0.713D-01 0.465D-01 0.519D+00 0.509D+00 Coeff: -0.129D-04 0.277D-04 0.620D-05-0.285D-04-0.487D-04 0.269D-03 Coeff: 0.105D-03-0.748D-03-0.206D-02 0.354D-02 0.364D-02 0.673D-02 Coeff: -0.145D-01-0.713D-01 0.465D-01 0.519D+00 0.509D+00 Gap= 0.027 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=2.58D-07 DE= 1.72D-10 OVMax= 6.75D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 5.51D-09 CP: 9.99D-01 2.25D+00 1.42D+00 1.19D+00 1.32D+00 CP: 1.78D+00 1.05D+00 2.29D+00 1.77D+00 1.54D+00 CP: 1.46D+00 1.82D+00 1.55D+00 1.34D+00 1.14D+00 CP: 1.10D+00 8.74D-01 E= -539.861616089084 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 2.38D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=14 EnMin= -539.861616089400 IErMin=18 ErrMin= 2.38D-08 ErrMax= 2.38D-08 EMaxC= 1.00D-01 BMatC= 2.39D-13 BMatP= 1.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-05 0.935D-05-0.632D-05-0.378D-05-0.264D-04 0.450D-04 Coeff-Com: 0.291D-04-0.504D-04-0.160D-03 0.267D-03-0.348D-03 0.196D-02 Coeff-Com: 0.247D-02-0.135D-01-0.126D-01-0.361D-01 0.201D+00 0.857D+00 Coeff: -0.583D-05 0.935D-05-0.632D-05-0.378D-05-0.264D-04 0.450D-04 Coeff: 0.291D-04-0.504D-04-0.160D-03 0.267D-03-0.348D-03 0.196D-02 Coeff: 0.247D-02-0.135D-01-0.126D-01-0.361D-01 0.201D+00 0.857D+00 Gap= 0.027 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=5.37D-09 MaxDP=1.85D-07 DE= 8.75D-12 OVMax= 3.73D-07 SCF Done: E(UB+HF-LYP) = -539.861616089 A.U. after 18 cycles Convg = 0.5366D-08 -V/T = 2.5226 S**2 = 0.7603 KE= 3.545692050768D+02 PE=-2.137336828842D+03 EE= 7.814647594590D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7603, after 0.7501 Leave Link 502 at Tue Jun 3 10:56:53 2008, MaxMem= 6291456 cpu: 255.8 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 108 NOA= 41 NOB= 40 NVA= 67 NVB= 68 **** Warning!!: The smallest alpha delta epsilon is 0.26805601D-01 Leave Link 801 at Tue Jun 3 10:56:53 2008, MaxMem= 6291456 cpu: 0.0 (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= 1570 LenP2D= 7811. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 10:56:57 2008, MaxMem= 6291456 cpu: 3.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 13. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jun 3 10:56:57 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Jun 3 11:03:26 2008, MaxMem= 6291456 cpu: 387.3 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291376 using IRadAn= 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. 1 vectors were produced by pass 18. 1 vectors were produced by pass 19. Inv2: IOpt= 1 Iter= 1 AM= 2.21D-13 Conv= 1.00D-12. Inverted reduced A of dimension 52 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.187196D+03 2 0.130989D+01 0.156890D+03 3 0.233021D+02 0.589670D+02 0.128655D+04 Isotropic polarizability for W= 0.000000 543.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 11:08:08 2008, MaxMem= 6291456 cpu: 280.6 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.21378 -10.10001 -10.09994 -10.07963 -10.07953 Alpha occ. eigenvalues -- -10.07258 -3.44782 -3.43096 -2.08751 -2.08603 Alpha occ. eigenvalues -- -2.08479 -2.07113 -2.06775 -2.06764 -0.80118 Alpha occ. eigenvalues -- -0.66742 -0.63745 -0.50955 -0.49552 -0.40230 Alpha occ. eigenvalues -- -0.35155 -0.34574 -0.31006 -0.28876 -0.27005 Alpha occ. eigenvalues -- -0.23406 -0.22011 -0.18834 -0.18303 -0.17331 Alpha occ. eigenvalues -- -0.17330 -0.16421 -0.16201 -0.15487 -0.15485 Alpha occ. eigenvalues -- -0.15041 -0.14624 -0.14420 -0.12276 -0.05384 Alpha occ. eigenvalues -- 0.02907 Alpha virt. eigenvalues -- 0.05587 0.08788 0.09008 0.11003 0.12205 Alpha virt. eigenvalues -- 0.12275 0.12901 0.14184 0.20035 0.20560 Alpha virt. eigenvalues -- 0.21989 0.23318 0.24247 0.25268 0.25795 Alpha virt. eigenvalues -- 0.27019 0.27804 0.29671 0.32585 0.34482 Alpha virt. eigenvalues -- 0.35305 0.36868 0.39428 0.41422 0.43430 Alpha virt. eigenvalues -- 0.45603 0.47064 0.48544 0.49173 0.49362 Alpha virt. eigenvalues -- 0.50421 0.53510 0.53811 0.54797 0.56375 Alpha virt. eigenvalues -- 0.59741 0.62060 0.68660 0.69483 0.69746 Alpha virt. eigenvalues -- 0.70275 0.71972 0.73712 0.76089 0.77860 Alpha virt. eigenvalues -- 0.77957 0.78066 0.82275 0.82965 0.85331 Alpha virt. eigenvalues -- 0.88666 0.95330 1.00253 1.00662 1.12899 Alpha virt. eigenvalues -- 1.17783 1.19242 1.22147 1.24117 1.27190 Alpha virt. eigenvalues -- 1.30793 1.33731 1.45600 1.51329 1.65158 Alpha virt. eigenvalues -- 1.84360 2.41437 Beta occ. eigenvalues -- -14.20863 -10.09828 -10.09820 -10.08025 -10.08015 Beta occ. eigenvalues -- -10.06762 -3.44740 -3.43088 -2.08720 -2.08571 Beta occ. eigenvalues -- -2.08435 -2.07100 -2.06772 -2.06759 -0.79321 Beta occ. eigenvalues -- -0.66050 -0.63405 -0.50101 -0.49392 -0.39983 Beta occ. eigenvalues -- -0.34912 -0.34299 -0.30925 -0.28535 -0.25529 Beta occ. eigenvalues -- -0.23217 -0.21735 -0.18472 -0.18250 -0.17262 Beta occ. eigenvalues -- -0.17258 -0.16190 -0.15471 -0.15470 -0.15335 Beta occ. eigenvalues -- -0.14971 -0.13778 -0.13088 -0.11911 -0.05056 Beta virt. eigenvalues -- 0.06165 0.08799 0.08851 0.09791 0.11335 Beta virt. eigenvalues -- 0.12332 0.12724 0.13049 0.14245 0.20090 Beta virt. eigenvalues -- 0.20665 0.22130 0.24382 0.24985 0.25679 Beta virt. eigenvalues -- 0.26228 0.27143 0.27884 0.29973 0.32688 Beta virt. eigenvalues -- 0.34660 0.35530 0.37091 0.39634 0.41519 Beta virt. eigenvalues -- 0.44022 0.45800 0.47256 0.48932 0.49393 Beta virt. eigenvalues -- 0.50273 0.50958 0.53785 0.54012 0.54896 Beta virt. eigenvalues -- 0.57156 0.60102 0.62275 0.68952 0.69828 Beta virt. eigenvalues -- 0.69976 0.70425 0.72091 0.73976 0.76310 Beta virt. eigenvalues -- 0.78053 0.78176 0.78252 0.83147 0.83300 Beta virt. eigenvalues -- 0.85513 0.88874 0.95531 1.00622 1.00942 Beta virt. eigenvalues -- 1.13127 1.18330 1.19248 1.22448 1.24339 Beta virt. eigenvalues -- 1.27330 1.30798 1.33802 1.45930 1.51361 Beta virt. eigenvalues -- 1.65260 1.85001 2.41638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.301172 0.509548 -0.108635 -0.010187 -0.153944 0.373873 2 C 0.509548 5.123362 0.455690 -0.058731 -0.010107 -0.061912 3 C -0.108635 0.455690 5.316445 0.455959 -0.108796 -0.016591 4 C -0.010187 -0.058731 0.455959 5.122693 0.509815 -0.061857 5 C -0.153944 -0.010107 -0.108796 0.509815 5.301940 0.374886 6 N 0.373873 -0.061912 -0.016591 -0.061857 0.374886 6.620999 7 H 0.003819 -0.019901 0.316030 -0.019924 0.003830 -0.000042 8 H 0.328073 -0.042592 0.005743 -0.001193 0.006008 -0.030187 9 H -0.020053 0.302924 -0.014829 0.005955 0.000440 0.003530 10 H 0.000443 0.005959 -0.014760 0.302745 -0.020143 0.003545 11 H 0.006031 -0.001196 0.005733 -0.042530 0.327843 -0.030044 12 Ag -0.013559 -0.003087 -0.001704 -0.003121 -0.013526 0.112016 13 Ag -0.008162 -0.002409 0.000925 -0.002411 -0.008109 -0.008222 7 8 9 10 11 12 1 C 0.003819 0.328073 -0.020053 0.000443 0.006031 -0.013559 2 C -0.019901 -0.042592 0.302924 0.005959 -0.001196 -0.003087 3 C 0.316030 0.005743 -0.014829 -0.014760 0.005733 -0.001704 4 C -0.019924 -0.001193 0.005955 0.302745 -0.042530 -0.003121 5 C 0.003830 0.006008 0.000440 -0.020143 0.327843 -0.013526 6 N -0.000042 -0.030187 0.003530 0.003545 -0.030044 0.112016 7 H 0.508291 -0.000076 -0.000568 -0.000567 -0.000076 0.000408 8 H -0.000076 0.521037 0.002210 0.000001 -0.000090 0.004758 9 H -0.000568 0.002210 0.527296 -0.000088 0.000001 0.001790 10 H -0.000567 0.000001 -0.000088 0.527804 0.002224 0.001789 11 H -0.000076 -0.000090 0.000001 0.002224 0.521277 0.004752 12 Ag 0.000408 0.004758 0.001790 0.001789 0.004752 18.804923 13 Ag 0.000010 0.002012 0.000193 0.000191 0.002017 0.244357 13 1 C -0.008162 2 C -0.002409 3 C 0.000925 4 C -0.002411 5 C -0.008109 6 N -0.008222 7 H 0.000010 8 H 0.002012 9 H 0.000193 10 H 0.000191 11 H 0.002017 12 Ag 0.244357 13 Ag 19.254471 Mulliken atomic charges: 1 1 C -0.208419 2 C -0.197548 3 C -0.291210 4 C -0.197212 5 C -0.210138 6 N -0.279996 7 H 0.208765 8 H 0.204299 9 H 0.191201 10 H 0.190857 11 H 0.204060 12 Ag -0.139797 13 Ag -0.474861 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004120 2 C -0.006347 3 C -0.082445 4 C -0.006355 5 C -0.006078 6 N -0.279996 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.139797 13 Ag -0.474861 Sum of Mulliken charges= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.169518 0.047509 -0.031529 0.008914 0.015374 -0.079222 2 C 0.047509 -0.016550 -0.082545 0.008832 0.008945 -0.012101 3 C -0.031529 -0.082545 0.582462 -0.082283 -0.031598 0.017268 4 C 0.008914 0.008832 -0.082283 -0.017141 0.047440 -0.012069 5 C 0.015374 0.008945 -0.031598 0.047440 0.170090 -0.079360 6 N -0.079222 -0.012101 0.017268 -0.012069 -0.079360 0.385025 7 H 0.000059 -0.000846 -0.002780 -0.000847 0.000059 0.000003 8 H -0.001340 -0.001759 -0.000001 0.000002 -0.000058 -0.000863 9 H -0.000681 0.000561 -0.000483 0.000065 0.000039 0.000033 10 H 0.000038 0.000065 -0.000489 0.000557 -0.000670 0.000033 11 H -0.000060 0.000003 -0.000002 -0.001773 -0.001332 -0.000869 12 Ag -0.006545 -0.002841 -0.000281 -0.002883 -0.006542 -0.002834 13 Ag -0.007423 -0.002507 0.000972 -0.002510 -0.007377 -0.003185 7 8 9 10 11 12 1 C 0.000059 -0.001340 -0.000681 0.000038 -0.000060 -0.006545 2 C -0.000846 -0.001759 0.000561 0.000065 0.000003 -0.002841 3 C -0.002780 -0.000001 -0.000483 -0.000489 -0.000002 -0.000281 4 C -0.000847 0.000002 0.000065 0.000557 -0.001773 -0.002883 5 C 0.000059 -0.000058 0.000039 -0.000670 -0.001332 -0.006542 6 N 0.000003 -0.000863 0.000033 0.000033 -0.000869 -0.002834 7 H -0.021684 0.000002 0.000129 0.000129 0.000002 0.000101 8 H 0.000002 -0.007066 0.000240 0.000000 0.000005 0.001789 9 H 0.000129 0.000240 0.001453 0.000003 0.000000 0.000525 10 H 0.000129 0.000000 0.000003 0.001482 0.000241 0.000529 11 H 0.000002 0.000005 0.000000 0.000241 -0.007077 0.001804 12 Ag 0.000101 0.001789 0.000525 0.000529 0.001804 0.098067 13 Ag 0.000017 0.002068 0.000192 0.000190 0.002053 0.023166 13 1 C -0.007423 2 C -0.002507 3 C 0.000972 4 C -0.002510 5 C -0.007377 6 N -0.003185 7 H 0.000017 8 H 0.002068 9 H 0.000192 10 H 0.000190 11 H 0.002053 12 Ag 0.023166 13 Ag 0.222480 Mulliken atomic spin densities: 1 1 C 0.114612 2 C -0.053234 3 C 0.368713 4 C -0.053695 5 C 0.115012 6 N 0.211859 7 H -0.025655 8 H -0.006979 9 H 0.002075 10 H 0.002109 11 H -0.007005 12 Ag 0.104053 13 Ag 0.228136 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C -1.078674 2 C 1.065585 3 C -1.470810 4 C 1.062780 5 C -1.081196 6 N 1.901009 7 H -0.004440 8 H -0.000999 9 H 0.004938 10 H 0.004056 11 H -0.001542 12 Ag -0.662040 13 Ag -0.738666 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -1.079674 2 C 1.070523 3 C -1.475250 4 C 1.066836 5 C -1.082738 6 N 1.901009 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.662040 13 Ag -0.738666 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3842.0610 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3437 Y= 0.7171 Z= 18.5288 Tot= 19.2972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.4630 YY= -88.0019 ZZ= -196.5353 XY= 0.7412 XZ= 19.6103 YZ= -5.9943 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.8704 YY= 35.3315 ZZ= -73.2019 XY= 0.7412 XZ= 19.6103 YZ= -5.9943 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -279.0322 YYY= 25.2941 ZZZ= 1247.5407 XYY= -100.9732 XXY= 9.6449 XXZ= 206.4884 XZZ= -215.6091 YZZ= 38.3368 YYZ= 182.8689 XYZ= -6.5099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -999.2817 YYYY= -165.7538 ZZZZ=-11093.8909 XXXY= 28.9955 XXXZ= 617.4888 YYYX= 26.6353 YYYZ= -150.0445 ZZZX= 1325.7206 ZZZY= -344.4039 XXYY= -216.0131 XXZZ= -1422.8588 YYZZ= -1177.1555 XXYZ= -59.5976 YYXZ= 194.7878 ZZXY= 40.5631 N-N= 4.614412482173D+02 E-N=-2.137336825191D+03 KE= 3.545692050768D+02 Exact polarizability: 187.196 1.310 156.890 23.302 58.9671286.554 Approx polarizability: 278.136 3.174 217.058 54.382 142.4272830.244 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01278 14.37002 5.12758 4.79332 2 C(13) -0.01380 -15.51479 -5.53606 -5.17518 3 C(13) 0.05001 56.21814 20.06003 18.75235 4 C(13) -0.01385 -15.57255 -5.55667 -5.19444 5 C(13) 0.01283 14.42382 5.14678 4.81127 6 N(14) 0.08980 29.01539 10.35341 9.67849 7 H(1) -0.00588 -26.28081 -9.37765 -8.76633 8 H(1) -0.00232 -10.35481 -3.69485 -3.45399 9 H(1) 0.00043 1.94133 0.69271 0.64756 10 H(1) 0.00044 1.97476 0.70464 0.65871 11 H(1) -0.00232 -10.37541 -3.70220 -3.46086 12 Ag(107 0.00001 -0.00255 -0.00091 -0.00085 13 Ag(107 0.00000 -0.00075 -0.00027 -0.00025 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.065994 0.135773 -0.069779 2 Atom 0.011324 -0.029227 0.017903 3 Atom -0.197694 0.372876 -0.175182 4 Atom 0.011300 -0.029680 0.018380 5 Atom -0.066078 0.135904 -0.069825 6 Atom -0.279651 0.558650 -0.278999 7 Atom -0.025430 -0.000553 0.025984 8 Atom 0.008874 -0.004190 -0.004684 9 Atom 0.002383 -0.003489 0.001106 10 Atom 0.002397 -0.003489 0.001092 11 Atom 0.008232 -0.004169 -0.004063 12 Atom -0.000189 0.000568 -0.000379 13 Atom -0.001436 -0.001117 0.002553 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.036959 0.002153 0.023671 2 Atom 0.000354 0.003350 0.002312 3 Atom 0.000638 0.000303 0.081274 4 Atom -0.000132 -0.003109 0.002229 5 Atom -0.036795 -0.002389 0.025090 6 Atom -0.004591 0.000281 -0.162871 7 Atom -0.000134 0.000989 -0.004920 8 Atom -0.002049 0.008185 -0.000773 9 Atom -0.000205 -0.000412 -0.000396 10 Atom 0.000213 0.000341 -0.000405 11 Atom 0.002057 -0.008695 -0.000874 12 Atom -0.000248 0.000017 -0.010043 13 Atom -0.000017 0.000083 -0.000651 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0745 -9.994 -3.566 -3.334 0.6968 -0.2000 0.6888 1 C(13) Bbb -0.0705 -9.456 -3.374 -3.154 -0.6962 0.0425 0.7166 Bcc 0.1449 19.450 6.940 6.488 0.1726 0.9789 0.1096 Baa -0.0293 -3.937 -1.405 -1.313 -0.0047 0.9988 -0.0485 2 C(13) Bbb 0.0099 1.332 0.475 0.444 0.9234 -0.0143 -0.3836 Bcc 0.0194 2.605 0.930 0.869 0.3839 0.0466 0.9222 Baa -0.1977 -26.529 -9.466 -8.849 0.9998 0.0017 -0.0194 3 C(13) Bbb -0.1870 -25.090 -8.953 -8.369 0.0195 -0.1437 0.9894 Bcc 0.3847 51.620 18.419 17.219 0.0012 0.9896 0.1437 Baa -0.0298 -3.997 -1.426 -1.333 -0.0003 0.9989 -0.0462 4 C(13) Bbb 0.0101 1.361 0.486 0.454 0.9370 0.0164 0.3491 Bcc 0.0196 2.636 0.941 0.879 -0.3494 0.0432 0.9360 Baa -0.0747 -10.019 -3.575 -3.342 -0.6655 -0.2019 0.7186 5 C(13) Bbb -0.0707 -9.483 -3.384 -3.163 0.7264 0.0461 0.6857 Bcc 0.1453 19.502 6.959 6.505 -0.1716 0.9783 0.1160 Baa -0.3096 -11.939 -4.260 -3.982 0.0191 0.1844 0.9827 6 N(14) Bbb -0.2797 -10.786 -3.849 -3.598 0.9998 0.0016 -0.0197 Bcc 0.5892 22.725 8.109 7.580 -0.0053 0.9828 -0.1844 Baa -0.0254 -13.579 -4.845 -4.529 0.9998 0.0016 -0.0191 7 H(1) Bbb -0.0014 -0.766 -0.273 -0.256 0.0018 0.9843 0.1766 Bcc 0.0269 14.345 5.119 4.785 0.0190 -0.1766 0.9841 Baa -0.0085 -4.557 -1.626 -1.520 -0.4290 -0.0417 0.9023 8 H(1) Bbb -0.0045 -2.380 -0.849 -0.794 0.0961 0.9912 0.0916 Bcc 0.0130 6.936 2.475 2.314 0.8982 -0.1260 0.4212 Baa -0.0035 -1.885 -0.673 -0.629 0.0406 0.9952 0.0885 9 H(1) Bbb 0.0010 0.548 0.195 0.183 0.2762 -0.0963 0.9563 Bcc 0.0025 1.337 0.477 0.446 0.9602 -0.0144 -0.2788 Baa -0.0035 -1.886 -0.673 -0.629 -0.0409 0.9951 0.0901 10 H(1) Bbb 0.0011 0.561 0.200 0.187 -0.2301 -0.0971 0.9683 Bcc 0.0025 1.325 0.473 0.442 0.9723 0.0189 0.2330 Baa -0.0086 -4.573 -1.632 -1.525 0.4631 -0.0406 0.8854 11 H(1) Bbb -0.0045 -2.375 -0.848 -0.792 -0.0954 0.9909 0.0953 Bcc 0.0130 6.948 2.479 2.318 0.8811 0.1286 -0.4550 Baa -0.0100 0.216 0.077 0.072 0.0163 0.6903 0.7234 12 Ag(107 Bbb -0.0002 0.004 0.001 0.001 0.9997 0.0021 -0.0246 Bcc 0.0102 -0.220 -0.079 -0.073 -0.0185 0.7235 -0.6900 Baa -0.0014 0.031 0.011 0.010 0.9997 0.0152 -0.0182 13 Ag(107 Bbb -0.0012 0.027 0.010 0.009 -0.0118 0.9854 0.1699 Bcc 0.0027 -0.058 -0.021 -0.019 0.0205 -0.1696 0.9853 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 11:08:09 2008, MaxMem= 6291456 cpu: 0.5 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-2.10236133D+00 2.82134518D-01 7.28977319D+00 Polarizability= 1.87195573D+02 1.30988905D+00 1.56889977D+02 2.33021392D+01 5.89669602D+01 1.28655384D+03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005051241 0.000582929 -0.005630021 2 6 0.002620465 -0.000961118 0.005388909 3 6 -0.000111354 0.000921399 -0.006686532 4 6 -0.002416721 -0.000972618 0.005485338 5 6 -0.005285026 0.000567377 -0.005440636 6 7 0.000216653 0.000867033 0.010211655 7 1 -0.000005970 0.000090764 -0.000615889 8 1 0.000415704 -0.000053186 -0.000062478 9 1 0.000730408 0.000017470 -0.000000907 10 1 -0.000709676 0.000014726 0.000022174 11 1 -0.000413507 -0.000051165 -0.000066434 12 47 -0.000051243 -0.000995400 -0.002299084 13 47 -0.000040973 -0.000028212 -0.002195820 ------------------------------------------------------------------- Cartesian Forces: Max 0.010211655 RMS 0.003007029 Leave Link 716 at Tue Jun 3 11:08:09 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 3 EMax= 1.28D-01 Max difference between off-diagonal Polarizability IMax= 2 JMax= 3 EMax= 1.30D+00 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 1.50D+01 Max difference between off-diagonal HyperPolarizability IMax= 2 JMax= 3 KMax= 3 EMax= 1.21D+03 Final packed hyperpolarizability: K= 1 block: 1 1 -0.676050D+03 K= 2 block: 1 2 1 -0.396713D+03 2 -0.230276D+03 -0.106915D+04 K= 3 block: 1 2 3 1 -0.102855D+05 2 -0.271332D+03 -0.104864D+05 3 -0.406849D+04 -0.125041D+05 -0.199909D+06 Max difference between off-diagonal Polar Derivs IMax= 2 JMax= 3 KMax= 18 EMax= 9.98D+00 Leave Link 106 at Tue Jun 3 11:08:09 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-2.14154340D+00 1.88754656D-01 5.13705323D+00 Polarizability= 1.62189176D+02 8.31471669D-01 1.32091174D+02 1.75007152D+01 3.80127262D+01 9.55167265D+02 HyperPolar =-6.76049772D+02-3.96713285D+02-2.30275538D+02 -1.06915106D+03-1.02854994D+04-2.71332109D+02 -1.04864400D+04-4.06848850D+03-1.25040981D+04 -1.99908778D+05 Full mass-weighted force constant matrix: Low frequencies --- -8.9662 0.0003 0.0004 0.0005 8.3629 14.2065 Low frequencies --- 28.6376 29.0820 88.6117 Diagonal vibrational polarizability: 9.9430105 17.5575688 342.2042539 Diagonal vibrational hyperpolarizability: 93.2111601 348.0783512 35987.4307530 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 -- 28.3387 29.0629 88.5552 Red. masses -- 14.0650 12.7004 6.2004 Frc consts -- 0.0067 0.0063 0.0286 IR Inten -- 0.2594 0.9326 41.3939 Raman Activ -- 2.7019 1.4427 204.1485 Depolar (P) -- 0.6090 0.6440 0.5620 Depolar (U) -- 0.7570 0.7834 0.7196 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.15 0.00 -0.03 0.01 0.01 0.26 -0.01 2 6 0.19 0.05 0.15 0.01 0.23 0.04 0.00 -0.04 -0.05 3 6 0.28 -0.02 -0.01 0.01 0.38 0.06 0.00 -0.25 -0.09 4 6 0.18 -0.08 -0.16 0.01 0.23 0.03 0.00 -0.04 -0.05 5 6 0.02 -0.06 -0.15 0.00 -0.04 -0.01 -0.01 0.26 -0.01 6 7 -0.07 0.01 0.01 0.00 -0.17 -0.01 0.00 0.35 0.00 7 1 0.40 -0.03 -0.01 0.02 0.60 0.09 0.00 -0.51 -0.13 8 1 -0.05 0.11 0.27 0.00 -0.14 0.00 0.01 0.41 0.01 9 1 0.25 0.10 0.28 0.01 0.33 0.06 0.00 -0.11 -0.05 10 1 0.24 -0.13 -0.28 0.01 0.32 0.03 -0.01 -0.11 -0.05 11 1 -0.06 -0.09 -0.26 0.00 -0.15 -0.03 -0.01 0.41 0.01 12 47 -0.25 0.01 0.00 -0.01 -0.23 0.01 0.00 -0.10 0.03 13 47 0.18 -0.01 0.00 0.01 0.16 -0.02 0.00 0.03 0.00 4 5 6 A A A Frequencies -- 116.0344 134.6027 198.7858 Red. masses -- 14.4733 5.5214 19.3662 Frc consts -- 0.1148 0.0589 0.4509 IR Inten -- 25.7001 0.3392 4.6329 Raman Activ -- 1605.9584 18.0896 4602.6834 Depolar (P) -- 0.2601 0.7499 0.3084 Depolar (U) -- 0.4128 0.8571 0.4714 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.27 0.20 -0.04 -0.18 -0.03 -0.08 -0.27 2 6 0.01 -0.01 0.27 -0.01 -0.04 -0.19 -0.03 0.00 -0.28 3 6 -0.01 -0.03 0.29 -0.11 0.00 -0.01 -0.01 0.08 -0.28 4 6 0.00 0.00 0.31 0.00 0.04 0.17 0.02 0.00 -0.26 5 6 0.01 0.04 0.30 0.21 0.03 0.16 0.04 -0.08 -0.26 6 7 0.04 0.06 0.27 0.30 0.00 -0.01 0.01 -0.07 -0.20 7 1 -0.02 -0.06 0.28 -0.26 0.00 0.00 -0.02 0.16 -0.27 8 1 0.04 0.05 0.26 0.28 -0.07 -0.32 -0.01 -0.13 -0.31 9 1 0.00 -0.02 0.25 -0.08 -0.07 -0.34 -0.02 -0.01 -0.27 10 1 -0.01 0.00 0.32 -0.07 0.07 0.33 0.00 0.00 -0.24 11 1 0.03 0.06 0.33 0.29 0.07 0.29 0.02 -0.13 -0.29 12 47 0.00 0.01 0.06 -0.09 0.00 0.00 0.00 0.03 0.33 13 47 -0.01 -0.03 -0.27 0.01 0.00 0.01 0.00 -0.01 -0.14 7 8 9 A A A Frequencies -- 312.9930 418.0374 594.0184 Red. masses -- 3.6031 2.8648 1.3950 Frc consts -- 0.2080 0.2950 0.2900 IR Inten -- 32.8919 0.2232 97.4029 Raman Activ -- 429.0577 17.3399 6168.4029 Depolar (P) -- 0.5051 0.7494 0.2971 Depolar (U) -- 0.6712 0.8567 0.4581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 -0.01 -0.01 0.20 0.03 0.05 0.01 -0.01 2 6 0.00 -0.13 -0.01 0.00 -0.21 -0.02 0.05 -0.03 0.00 3 6 0.00 0.24 0.05 -0.01 0.00 0.00 0.00 -0.10 0.07 4 6 0.00 -0.13 -0.01 0.00 0.21 0.02 -0.05 -0.04 0.00 5 6 0.00 -0.10 -0.01 -0.01 -0.20 -0.03 -0.05 0.01 -0.01 6 7 0.00 0.32 0.02 0.01 0.00 0.00 0.00 0.02 -0.08 7 1 0.00 0.36 0.07 -0.01 0.00 0.00 0.00 0.89 0.21 8 1 -0.01 -0.37 -0.04 0.00 0.50 0.07 0.01 0.13 0.07 9 1 -0.01 -0.43 -0.06 0.00 -0.40 -0.04 0.03 0.19 -0.04 10 1 0.00 -0.43 -0.06 0.00 0.41 0.04 -0.03 0.19 -0.04 11 1 0.01 -0.37 -0.04 0.00 -0.50 -0.07 -0.01 0.13 0.07 12 47 0.00 -0.01 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 10 11 12 A A A Frequencies -- 606.8898 654.9826 663.4801 Red. masses -- 3.2112 6.3757 4.6411 Frc consts -- 0.6968 1.6115 1.2037 IR Inten -- 169.9189 0.2504 16.9128 Raman Activ -- 11799.1414 4.0378 95.7712 Depolar (P) -- 0.2740 0.7486 0.2933 Depolar (U) -- 0.4301 0.8562 0.4536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.03 -0.22 0.03 -0.23 0.01 0.21 0.02 2 6 -0.15 -0.04 0.00 0.24 0.03 -0.25 0.00 -0.23 -0.03 3 6 0.00 -0.02 -0.23 0.15 0.00 0.00 0.00 0.27 0.05 4 6 0.15 -0.04 -0.01 0.25 -0.03 0.24 -0.01 -0.23 -0.03 5 6 0.13 0.01 0.02 -0.21 -0.03 0.23 -0.01 0.21 0.02 6 7 0.00 -0.01 0.23 -0.14 0.00 0.00 0.00 -0.22 -0.03 7 1 0.00 0.80 -0.11 -0.29 0.00 0.00 0.00 0.08 0.02 8 1 -0.02 0.13 -0.13 -0.29 0.03 -0.12 0.01 0.43 0.07 9 1 -0.05 0.10 0.19 0.34 -0.01 -0.06 0.00 -0.37 -0.06 10 1 0.05 0.09 0.19 0.34 0.00 0.05 0.00 -0.37 -0.06 11 1 0.02 0.13 -0.13 -0.28 -0.03 0.13 0.00 0.43 0.06 12 47 0.00 0.00 -0.01 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 -- 758.1359 803.8117 913.8792 Red. masses -- 1.3551 1.2635 5.6071 Frc consts -- 0.4589 0.4810 2.7591 IR Inten -- 57.4206 0.1666 1708.2986 Raman Activ -- 937.0938 18.3900 151839.6474 Depolar (P) -- 0.2589 0.7476 0.2791 Depolar (U) -- 0.4113 0.8555 0.4363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.01 0.00 -0.09 -0.01 0.28 0.01 0.00 2 6 0.00 -0.04 -0.01 0.00 -0.06 -0.01 0.15 0.00 -0.13 3 6 0.00 0.08 0.01 0.01 0.00 0.00 0.00 0.02 -0.09 4 6 0.00 -0.04 -0.01 0.00 0.06 0.01 -0.15 0.00 -0.12 5 6 0.00 -0.09 -0.01 0.00 0.09 0.01 -0.28 0.01 0.01 6 7 0.00 0.06 0.01 -0.01 0.00 0.00 0.01 -0.04 0.38 7 1 0.00 -0.27 -0.04 0.01 0.00 0.00 0.00 0.00 -0.11 8 1 0.02 0.54 0.06 0.01 0.53 0.07 0.36 -0.11 -0.12 9 1 0.00 0.39 0.05 0.00 0.46 0.05 0.05 0.14 -0.34 10 1 0.00 0.39 0.05 0.00 -0.45 -0.05 -0.06 0.15 -0.34 11 1 -0.02 0.54 0.06 0.01 -0.52 -0.07 -0.37 -0.12 -0.11 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 -- 935.9408 944.5584 987.8844 Red. masses -- 1.2457 1.3940 2.4610 Frc consts -- 0.6429 0.7328 1.4151 IR Inten -- 4.4801 0.3879 314.9102 Raman Activ -- 2160.3645 13.3635 852.5861 Depolar (P) -- 0.3237 0.7496 0.2247 Depolar (U) -- 0.4891 0.8569 0.3670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.01 -0.01 -0.08 -0.01 0.01 0.01 -0.08 2 6 -0.01 -0.08 0.00 0.01 0.10 0.02 -0.17 0.01 -0.02 3 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.00 -0.04 0.23 4 6 0.01 -0.08 -0.01 0.01 -0.10 -0.02 0.17 0.01 -0.03 5 6 0.01 0.06 0.01 -0.01 0.08 0.01 -0.02 0.01 -0.07 6 7 0.00 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.06 7 1 0.00 -0.15 -0.01 -0.05 0.00 0.00 0.00 -0.02 0.26 8 1 -0.02 -0.41 -0.05 0.00 0.44 0.05 0.13 0.04 -0.28 9 1 0.00 0.53 0.08 0.01 -0.55 -0.04 -0.39 0.03 -0.39 10 1 0.00 0.55 0.08 0.01 0.53 0.03 0.37 0.03 -0.41 11 1 0.02 -0.42 -0.05 0.00 -0.42 -0.05 -0.14 0.04 -0.28 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 -- 1030.6963 1040.5658 1066.7379 Red. masses -- 2.6513 6.4266 1.7416 Frc consts -- 1.6595 4.0999 1.1677 IR Inten -- 0.0762 16.7461 0.4946 Raman Activ -- 41.0620 379.3331 81.3805 Depolar (P) -- 0.7451 0.2475 0.7496 Depolar (U) -- 0.8539 0.3968 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 -0.02 0.29 -0.02 0.14 -0.04 0.01 -0.08 2 6 0.03 -0.03 0.10 -0.24 -0.01 0.11 -0.10 0.00 0.01 3 6 -0.07 0.00 0.00 -0.01 0.04 -0.26 0.17 0.00 0.00 4 6 0.02 0.03 -0.10 0.24 -0.01 0.10 -0.10 0.00 0.00 5 6 -0.14 -0.01 0.03 -0.29 -0.02 0.15 -0.03 -0.01 0.08 6 7 0.26 0.00 0.00 0.00 0.02 -0.23 0.02 0.00 0.00 7 1 -0.21 0.00 0.01 0.00 0.05 -0.26 0.85 0.00 -0.02 8 1 -0.01 -0.04 -0.25 0.28 -0.03 0.17 0.08 0.06 -0.29 9 1 0.24 0.07 0.53 -0.32 0.01 -0.06 -0.09 -0.05 0.03 10 1 0.22 -0.07 -0.54 0.33 0.01 -0.09 -0.09 0.05 -0.03 11 1 0.01 0.04 0.25 -0.27 -0.03 0.20 0.09 -0.06 0.28 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 -- 1216.4515 1257.4045 1358.7351 Red. masses -- 1.1987 1.4278 1.9761 Frc consts -- 1.0450 1.3300 2.1495 IR Inten -- 562.2532 6.4408 22.6070 Raman Activ -- 40661.0112 13.5230 391.3726 Depolar (P) -- 0.2790 0.6755 0.7491 Depolar (U) -- 0.4363 0.8063 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.06 -0.08 0.00 0.03 -0.07 -0.01 0.11 2 6 -0.01 -0.01 0.05 0.04 0.00 0.00 -0.04 0.00 -0.02 3 6 0.00 0.00 0.02 -0.05 0.00 0.00 0.21 0.00 0.00 4 6 0.01 -0.01 0.05 0.04 0.00 0.00 -0.04 0.00 0.03 5 6 -0.05 0.01 -0.06 -0.08 0.00 -0.02 -0.07 0.01 -0.10 6 7 0.00 0.00 -0.01 0.13 0.00 0.00 0.07 0.00 0.00 7 1 0.00 0.00 0.03 0.43 0.00 -0.01 -0.68 0.00 0.01 8 1 0.26 0.05 -0.42 -0.24 -0.05 0.31 0.14 0.03 -0.24 9 1 0.21 -0.07 0.44 -0.20 0.08 -0.43 -0.21 0.04 -0.32 10 1 -0.19 -0.07 0.45 -0.18 -0.08 0.44 -0.20 -0.04 0.32 11 1 -0.28 0.05 -0.41 -0.25 0.05 -0.29 0.15 -0.03 0.24 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 -- 1388.6279 1454.6704 1500.9464 Red. masses -- 1.7216 1.5366 2.8311 Frc consts -- 1.9559 1.9157 3.7578 IR Inten -- 20.0887 3.6054 0.7980 Raman Activ -- 228.0193 4361.4638 585.0878 Depolar (P) -- 0.7482 0.3021 0.7488 Depolar (U) -- 0.8559 0.4640 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.07 0.01 -0.07 -0.04 -0.02 0.20 2 6 0.10 -0.02 0.11 -0.08 0.01 -0.07 0.02 0.02 -0.18 3 6 -0.11 0.00 0.00 0.00 -0.01 0.06 -0.12 0.00 0.00 4 6 0.10 0.02 -0.11 0.08 0.01 -0.07 0.03 -0.02 0.18 5 6 -0.02 0.00 0.02 -0.07 0.01 -0.07 -0.05 0.02 -0.20 6 7 -0.08 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 7 1 0.10 0.00 0.00 0.00 -0.01 0.08 0.59 0.00 -0.01 8 1 0.28 0.06 -0.50 -0.26 -0.06 0.48 0.29 0.03 -0.29 9 1 -0.14 0.06 -0.33 0.16 -0.06 0.38 0.23 -0.02 0.14 10 1 -0.13 -0.06 0.34 -0.14 -0.06 0.39 0.23 0.02 -0.15 11 1 0.30 -0.06 0.49 0.28 -0.05 0.46 0.30 -0.02 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 -- 1599.0152 3156.9453 3158.2007 Red. masses -- 4.9623 1.0838 1.0826 Frc consts -- 7.4754 6.3641 6.3622 IR Inten -- 2406.1590 90.2564 18.8823 Raman Activ --158807.3357 2280.3174 264.3056 Depolar (P) -- 0.2649 0.3425 0.7260 Depolar (U) -- 0.4188 0.5102 0.8413 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.28 -0.02 0.00 -0.01 0.03 0.00 0.02 2 6 0.06 -0.04 0.29 0.04 0.00 -0.02 -0.05 0.00 0.03 3 6 0.00 0.02 -0.12 0.00 0.00 0.02 0.00 0.00 0.00 4 6 -0.05 -0.04 0.29 -0.05 0.00 -0.02 -0.04 0.00 -0.02 5 6 -0.04 0.03 -0.28 0.02 0.00 -0.01 0.02 0.00 -0.02 6 7 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 -0.13 -0.01 0.05 -0.31 0.00 0.00 0.02 8 1 -0.32 -0.03 0.24 0.22 -0.02 0.13 -0.33 0.03 -0.20 9 1 -0.27 0.04 -0.27 -0.49 -0.02 0.27 0.57 0.03 -0.31 10 1 0.26 0.04 -0.28 0.58 -0.03 0.29 0.50 -0.02 0.25 11 1 0.33 -0.02 0.23 -0.26 -0.03 0.17 -0.29 -0.03 0.19 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 -- 3191.5125 3193.3215 3216.2125 Red. masses -- 1.0919 1.0953 1.0995 Frc consts -- 6.5526 6.5805 6.7010 IR Inten -- 22.8584 128.4492 90.1522 Raman Activ -- 4978.0270 273.0648 336.7744 Depolar (P) -- 0.3484 0.7434 0.1963 Depolar (U) -- 0.5168 0.8528 0.3281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 -0.04 0.00 -0.03 0.02 0.00 0.01 2 6 -0.01 0.00 0.01 -0.03 0.00 0.02 0.03 0.00 -0.01 3 6 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.07 4 6 0.01 0.00 0.01 -0.03 0.00 -0.02 -0.03 0.00 -0.01 5 6 0.04 0.00 -0.03 -0.04 0.00 0.03 -0.02 0.00 0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.08 0.50 0.00 0.00 -0.01 0.02 -0.12 0.79 8 1 0.52 -0.05 0.31 0.49 -0.05 0.30 -0.22 0.02 -0.14 9 1 0.13 0.01 -0.08 0.32 0.02 -0.18 -0.29 -0.01 0.15 10 1 -0.11 0.01 -0.06 0.33 -0.02 0.17 0.29 -0.01 0.14 11 1 -0.47 -0.05 0.31 0.52 0.05 -0.34 0.22 0.02 -0.15 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 -- 326.617516758.108087059.48205 X 0.02169 0.99976 -0.00332 Y 0.05263 0.00217 0.99861 Z 0.99838 -0.02184 -0.05257 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26518 0.01282 0.01227 Rotational constants (GHZ): 5.52555 0.26705 0.25565 Zero-point vibrational energy 227410.3 (Joules/Mol) 54.35237 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.77 41.81 127.41 166.95 193.66 (Kelvin) 286.01 450.33 601.46 854.66 873.18 942.37 954.60 1090.79 1156.50 1314.87 1346.61 1359.01 1421.34 1482.94 1497.14 1534.80 1750.20 1809.12 1954.91 1997.92 2092.94 2159.52 2300.62 4542.13 4543.94 4591.87 4594.47 4627.41 Zero-point correction= 0.086616 (Hartree/Particle) Thermal correction to Energy= 0.095683 Thermal correction to Enthalpy= 0.096627 Thermal correction to Gibbs Free Energy= 0.047075 Sum of electronic and zero-point Energies= -539.763355 Sum of electronic and thermal Energies= -539.754288 Sum of electronic and thermal Enthalpies= -539.753343 Sum of electronic and thermal Free Energies= -539.802896 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.042 29.478 104.291 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 42.921 Rotational 0.889 2.981 31.122 Vibrational 58.265 23.517 28.870 Vibration 1 0.593 1.984 5.942 Vibration 2 0.593 1.984 5.892 Vibration 3 0.601 1.957 3.692 Vibration 4 0.608 1.936 3.165 Vibration 5 0.613 1.919 2.879 Vibration 6 0.637 1.842 2.144 Vibration 7 0.701 1.649 1.346 Vibration 8 0.781 1.431 0.899 Vibration 9 0.952 1.045 0.460 Vibration 10 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.222273D-21 -21.653112 -49.858134 Total V=0 0.153959D+19 18.187404 41.878046 Vib (Bot) 0.399268D-36 -36.398736 -83.811186 Vib (Bot) 1 0.730674D+01 0.863723 1.988797 Vib (Bot) 2 0.712438D+01 0.852747 1.963523 Vib (Bot) 3 0.232235D+01 0.365928 0.842581 Vib (Bot) 4 0.176277D+01 0.246196 0.566888 Vib (Bot) 5 0.151279D+01 0.179780 0.413958 Vib (Bot) 6 0.100353D+01 0.001531 0.003525 Vib (Bot) 7 0.603091D+00 -0.219617 -0.505687 Vib (Bot) 8 0.420662D+00 -0.376067 -0.865926 Vib (Bot) 9 0.252917D+00 -0.597021 -1.374692 Vib (Bot) 10 0.244296D+00 -0.612084 -1.409375 Vib (V=0) 0.276555D+04 3.441781 7.924994 Vib (V=0) 1 0.782382D+01 0.893419 2.057173 Vib (V=0) 2 0.764191D+01 0.883202 2.033647 Vib (V=0) 3 0.287557D+01 0.458724 1.056250 Vib (V=0) 4 0.233231D+01 0.367787 0.846860 Vib (V=0) 5 0.209328D+01 0.320828 0.738733 Vib (V=0) 6 0.162119D+01 0.209835 0.483162 Vib (V=0) 7 0.128340D+01 0.108363 0.249515 Vib (V=0) 8 0.115342D+01 0.061987 0.142731 Vib (V=0) 9 0.106033D+01 0.025440 0.058578 Vib (V=0) 10 0.105649D+01 0.023865 0.054952 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.196983D+09 8.294428 19.098627 Rotational 0.141307D+07 6.150165 14.161278 Title Card Required IR Spectrum 33333 1 1 1 11 11 111 21111 5 5 4 33 22 0009999 8 7 6665 4 3 1 11 19955 9 0 5 85 51 6438431 0 5 6509 1 1 9 31822 63287 9 1 5 99 76 7118564 4 8 3574 8 3 9 56998 XXXXX X X X XX XX XXXXXXX X X XXXX X X X XXXXX 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 Title Card Required Raman Spectrum 33333 1 1 1 11 11 111 21111 5 5 4 33 22 0009999 8 7 6665 4 3 1 11 19955 9 0 5 85 51 6438431 0 5 6509 1 1 9 31822 63287 9 1 5 99 76 7118564 4 8 3574 8 3 9 56998 XXXXX X X X XX XX XXXXXXX X X XXXX X X X XXXXX 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 -0.000000287 -0.000000250 0.000003349 2 6 0.000003510 -0.000001219 0.000003233 3 6 0.000005534 -0.000001419 -0.000000207 4 6 0.000003408 -0.000000549 -0.000003406 5 6 -0.000000363 0.000000399 -0.000003099 6 7 -0.000002402 0.000000601 0.000000170 7 1 0.000008505 -0.000002169 -0.000000378 8 1 -0.000001815 -0.000000100 0.000005942 9 1 0.000004953 -0.000001843 0.000005804 10 1 0.000004725 -0.000000641 -0.000006097 11 1 -0.000002039 0.000001058 -0.000005529 12 47 -0.000008255 0.000002131 0.000000108 13 47 -0.000015473 0.000004001 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015473 RMS 0.000004264 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.607697D+00 2 -0.167351D-01 0.128945D+00 3 0.823665D-01 -0.734866D-01 0.707979D+00 4 -0.783144D-01 -0.552880D-02 0.150173D-01 0.640432D+00 5 -0.655424D-03 -0.649932D-01 0.419441D-01 0.212264D-02 0.129082D+00 6 0.621193D-03 0.376986D-01 -0.380814D+00 -0.730125D-01 -0.706272D-01 7 -0.438445D-01 0.128315D-01 -0.461913D-01 -0.198759D+00 0.382802D-02 8 0.634660D-02 0.123972D-01 0.589676D-02 0.160244D-01 -0.497998D-01 9 -0.349356D-01 0.938375D-02 -0.328769D-01 -0.942535D-01 0.152640D-01 10 0.272552D-01 -0.348092D-02 0.756081D-02 -0.729057D-01 0.408010D-02 11 0.395315D-02 -0.490662D-02 0.203224D-02 -0.461212D-02 0.477310D-02 12 -0.999514D-02 0.417455D-02 -0.263788D-01 0.234007D-01 -0.682849D-02 13 -0.830530D-01 0.570456D-02 -0.124745D-02 0.271469D-01 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-0.104661D-01 0.249922D-01 30 -0.158214D-03 0.284114D-03 0.118742D+00 -0.961766D-02 0.114661D+00 31 0.106085D-03 0.205000D-03 0.108977D-02 -0.125120D-03 0.897710D-03 32 -0.123873D-02 -0.136907D-03 0.123840D-03 -0.456327D-02 -0.738441D-03 33 -0.233701D-03 0.130757D-03 -0.805199D-03 -0.448771D-03 0.233421D-03 34 -0.325092D-04 0.111271D-03 -0.373875D-05 0.348148D-04 -0.819376D-04 35 0.859899D-04 0.253659D-03 -0.183186D-03 0.852687D-04 0.261223D-03 36 0.519483D-04 0.652495D-03 -0.109571D-03 0.471071D-04 0.663173D-03 37 0.168034D-05 -0.277726D-04 0.233239D-05 0.290818D-05 0.251986D-04 38 -0.104124D-04 -0.329375D-04 0.435863D-05 -0.103255D-04 -0.341865D-04 39 0.109003D-03 -0.984561D-04 -0.280724D-03 0.107561D-03 -0.910025D-04 31 32 33 34 35 31 0.268302D+00 32 0.212451D-01 0.242908D-01 33 -0.133978D+00 -0.187554D-01 0.150331D+00 34 -0.523659D-03 0.188221D-03 -0.398530D-03 0.125188D-01 35 -0.376299D-03 -0.166542D-03 -0.458499D-03 0.106834D-03 0.887646D-02 36 -0.373677D-03 -0.108266D-03 -0.839620D-03 0.112353D-02 0.861902D-02 37 0.103217D-03 -0.435936D-04 0.171208D-04 -0.286330D-02 -0.104970D-03 38 0.378392D-04 -0.210868D-04 0.519125D-04 -0.664161D-04 -0.290085D-02 39 -0.272256D-03 0.655471D-04 0.546895D-04 -0.111091D-02 -0.493935D-02 36 37 38 39 36 0.103928D+00 37 -0.110770D-02 0.103393D-02 38 -0.323699D-02 0.808982D-04 0.149744D-02 39 -0.468234D-01 0.111404D-02 0.395042D-02 0.456190D-01 Leave Link 716 at Tue Jun 3 11:08:10 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000033 RMS 0.000000006 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 --- 0.00207 0.00923 0.01273 0.01361 0.01538 Eigenvalues --- 0.01586 0.01695 0.02018 0.02312 0.02402 Eigenvalues --- 0.02676 0.04037 0.05262 0.10436 0.11063 Eigenvalues --- 0.11868 0.12226 0.12926 0.13277 0.15807 Eigenvalues --- 0.16376 0.19715 0.30926 0.31164 0.33044 Eigenvalues --- 0.35634 0.35739 0.35930 0.36130 0.36330 Eigenvalues --- 0.39803 0.42550 0.513231000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R2 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R3 2.05631 0.00000 0.00000 0.00000 0.00000 2.05631 R4 2.71114 0.00000 0.00000 0.00000 0.00000 2.71114 R5 2.06006 0.00000 0.00000 0.00000 0.00000 2.06006 R6 2.71108 0.00000 0.00000 0.00000 0.00000 2.71108 R7 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 R8 2.62436 0.00000 0.00000 0.00000 0.00000 2.62436 R9 2.06008 0.00000 0.00000 0.00000 0.00000 2.06008 R10 2.65221 0.00000 0.00000 0.00000 0.00000 2.65221 R11 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R12 4.18023 0.00000 0.00000 0.00000 0.00000 4.18023 R13 9.24038 0.00000 0.00000 0.00000 0.00000 9.24038 R14 5.06577 0.00000 0.00000 0.00000 0.00000 5.06577 A1 2.15726 0.00000 0.00000 0.00000 0.00000 2.15726 A2 2.11225 0.00000 0.00000 0.00000 0.00000 2.11225 A3 2.01367 0.00000 0.00000 0.00000 0.00000 2.01367 A4 2.10469 0.00000 0.00000 0.00000 0.00000 2.10469 A5 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A6 2.10596 0.00000 0.00000 0.00000 0.00000 2.10596 A7 2.02767 0.00000 0.00000 0.00000 0.00000 2.02767 A8 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A9 2.12776 0.00000 0.00000 0.00000 0.00000 2.12776 A10 2.10495 0.00000 0.00000 0.00000 0.00000 2.10495 A11 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A12 2.07254 0.00000 0.00000 0.00000 0.00000 2.07254 A13 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A14 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A15 2.01381 0.00000 0.00000 0.00000 0.00000 2.01381 A16 2.01385 0.00000 0.00000 0.00000 0.00000 2.01385 A17 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A18 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A19 2.11685 0.00000 0.00000 0.00000 0.00000 2.11685 A20 2.12289 0.00000 0.00000 0.00000 0.00000 2.12289 D1 0.00427 0.00000 0.00000 0.00000 0.00000 0.00427 D2 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D3 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D4 -0.00871 0.00000 0.00000 0.00000 0.00000 -0.00871 D5 -0.03669 0.00000 0.00000 0.00000 0.00000 -0.03669 D6 2.80167 0.00000 0.00000 0.00000 0.00000 2.80167 D7 2.84606 0.00000 0.00000 0.00000 0.00000 2.84606 D8 3.10933 0.00000 0.00000 0.00000 0.00000 3.10933 D9 -0.33550 0.00000 0.00000 0.00000 0.00000 -0.33550 D10 -0.29112 0.00000 0.00000 0.00000 0.00000 -0.29112 D11 0.02894 0.00000 0.00000 0.00000 0.00000 0.02894 D12 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D13 -3.10418 0.00000 0.00000 0.00000 0.00000 -3.10418 D14 0.02323 0.00000 0.00000 0.00000 0.00000 0.02323 D15 -0.02885 0.00000 0.00000 0.00000 0.00000 -0.02885 D16 3.10409 0.00000 0.00000 0.00000 0.00000 3.10409 D17 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D18 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D19 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D20 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D21 -3.13755 0.00000 0.00000 0.00000 0.00000 -3.13755 D22 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D23 0.03677 0.00000 0.00000 0.00000 0.00000 0.03677 D24 -2.80040 0.00000 0.00000 0.00000 0.00000 -2.80040 D25 -2.84484 0.00000 0.00000 0.00000 0.00000 -2.84484 D26 -3.10898 0.00000 0.00000 0.00000 0.00000 -3.10898 D27 0.33704 0.00000 0.00000 0.00000 0.00000 0.33704 D28 0.29260 0.00000 0.00000 0.00000 0.00000 0.29260 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-5.725380D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3887 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4036 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4347 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0901 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4346 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0867 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3887 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0901 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4035 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0881 -DE/DX = 0.0 ! ! R12 R(6,12) 2.2121 -DE/DX = 0.0 ! ! R13 R(6,13) 4.8898 -DE/DX = 0.0 ! ! R14 R(12,13) 2.6807 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.6017 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.0233 -DE/DX = 0.0 ! ! A3 A(6,1,8) 115.3745 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5901 -DE/DX = 0.0 ! ! A5 A(1,2,9) 118.7453 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.6629 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.1771 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.9062 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.9115 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.6457 -DE/DX = 0.0 ! ! A12 A(5,4,10) 118.7477 -DE/DX = 0.0 ! ! A13 A(4,5,6) 123.585 -DE/DX = 0.0 ! ! A14 A(4,5,11) 121.0319 -DE/DX = 0.0 ! ! A15 A(6,5,11) 115.3828 -DE/DX = 0.0 ! ! A16 A(1,6,5) 115.3852 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.9261 -DE/DX = 0.0 ! ! A18 A(1,6,13) 121.2334 -DE/DX = 0.0 ! ! A19 A(5,6,12) 121.2867 -DE/DX = 0.0 ! ! A20 A(5,6,13) 121.6328 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2444 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7679 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9775 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4989 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -2.1019 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 160.5241 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) 163.067 -DE/DX = 0.0 ! ! D8 D(8,1,6,5) 178.1512 -DE/DX = 0.0 ! ! D9 D(8,1,6,12) -19.2228 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -16.6799 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 1.6579 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -179.1547 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -177.8564 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) 1.331 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.6531 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 177.8511 -DE/DX = 0.0 ! ! D17 D(7,3,4,5) 179.1595 -DE/DX = 0.0 ! ! D18 D(7,3,4,10) -1.3363 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.2547 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 179.9963 -DE/DX = 0.0 ! ! D21 D(10,4,5,6) -179.7682 -DE/DX = 0.0 ! ! D22 D(10,4,5,11) 0.4828 -DE/DX = 0.0 ! ! D23 D(4,5,6,1) 2.1069 -DE/DX = 0.0 ! ! D24 D(4,5,6,12) -160.4509 -DE/DX = 0.0 ! ! D25 D(4,5,6,13) -162.9973 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -178.1312 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 19.311 -DE/DX = 0.0 ! ! 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00011\\\@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 1 hours 50 minutes 29.9 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Jun 3 11:08:11 2008.