Entering Gaussian System, Link 0=g03 Input=pyridine5Agp1.gjf Output=pyridine5Agp1.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-7331.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 7332. 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 30-May-2008 ****************************************** %chk=pyridine5Agp1.chk %mem=60MW %nproc=2 Will use up to 2 processors via shared memory. ---------------------------------------------------------------------- #P B3LYP/LANL2DZ OPT SCF=QC nosymm Freq=Raman Pop(Regular) Geom=AllCHe ck ---------------------------------------------------------------------- 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=-5/1,2,3; 4//1; 5/5=2,8=3,38=5/8; 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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,8=3,38=5/8; 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 Fri May 30 19:22:32 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l101.exe) ---------------- pyridine5Agp1 +1 ---------------- Redundant internal coordinates taken from checkpoint file: pyridine5Agp1.chk Charge = 1 Multiplicity = 1 C,0,4.4643450502,1.3298203483,0.6085318976 C,0,5.8137420865,1.2193292195,0.9767734948 C,0,6.625256912,0.2764547077,0.3176566449 C,0,6.0564128307,-0.5248880021,-0.6906122403 C,0,4.6991489173,-0.3598132743,-1.0058561862 N,0,3.9118449415,0.5525117023,-0.3667520557 H,0,7.6737369117,0.1708688131,0.5806375686 H,0,3.8114892942,2.0510265337,1.0889718466 H,0,6.213427459,1.8603837197,1.7560754254 H,0,6.6469650114,-1.2619397473,-1.2251187055 H,0,4.2273893244,-0.9578402903,-1.7786397144 Ag,0,1.7455075608,0.7848182333,-0.9011240379 Ag,0,-0.4720705412,1.285164657,-2.3054687806 Ag,0,-0.7884217368,-0.0982767618,0.0688291519 Ag,0,-3.3793449125,-1.310171154,0.3984540811 Ag,0,-2.0325426493,-0.6244268347,2.5923786098 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 14 15 16 IAtWgt= 1 107 107 107 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 AtZEff= -1.0000000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Leave Link 101 at Fri May 30 19:22:33 2008, MaxMem= 62914560 cpu: 0.5 (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) 1.4031 estimate D2E/DX2 ! ! R2 R(1,6) 1.3641 estimate D2E/DX2 ! ! R3 R(1,8) 1.085 estimate D2E/DX2 ! ! R4 R(2,3) 1.4078 estimate D2E/DX2 ! ! R5 R(2,9) 1.0854 estimate D2E/DX2 ! ! R6 R(3,4) 1.408 estimate D2E/DX2 ! ! R7 R(3,7) 1.0861 estimate D2E/DX2 ! ! R8 R(4,5) 1.4031 estimate D2E/DX2 ! ! R9 R(4,10) 1.0852 estimate D2E/DX2 ! ! R10 R(5,6) 1.3641 estimate D2E/DX2 ! ! R11 R(5,11) 1.0851 estimate D2E/DX2 ! ! R12 R(6,12) 2.2433 estimate D2E/DX2 ! ! R13 R(12,13) 2.6721 estimate D2E/DX2 ! ! R14 R(12,14) 2.8533 estimate D2E/DX2 ! ! R15 R(13,14) 2.7661 estimate D2E/DX2 ! ! R16 R(13,15) 4.7433 estimate D2E/DX2 ! ! R17 R(14,15) 2.8793 estimate D2E/DX2 ! ! R18 R(14,16) 2.8623 estimate D2E/DX2 ! ! R19 R(15,16) 2.6641 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.1619 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.9856 estimate D2E/DX2 ! ! A3 A(6,1,8) 116.851 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.9622 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7414 estimate D2E/DX2 ! ! A6 A(3,2,9) 121.2957 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.9184 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.5445 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.5368 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.9958 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.2927 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7115 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.1225 estimate D2E/DX2 ! ! A14 A(4,5,11) 121.046 estimate D2E/DX2 ! ! A15 A(6,5,11) 116.8313 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.839 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.1618 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.9991 estimate D2E/DX2 ! ! A19 A(6,12,13) 161.0838 estimate D2E/DX2 ! ! A20 A(6,12,14) 138.1211 estimate D2E/DX2 ! ! A21 A(12,13,15) 96.1202 estimate D2E/DX2 ! ! A22 A(12,14,15) 165.5371 estimate D2E/DX2 ! ! A23 A(13,14,16) 153.9495 estimate D2E/DX2 ! ! A24 A(13,15,16) 91.0744 estimate D2E/DX2 ! ! A25 L(12,14,16,6,-1) 140.6231 estimate D2E/DX2 ! ! A26 L(12,14,16,6,-2) 152.3208 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0656 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.7852 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.4811 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.2385 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.1338 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9645 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.4306 estimate D2E/DX2 ! ! D8 D(8,1,6,12) -0.4711 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.035 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 179.8611 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.68 estimate D2E/DX2 ! ! D12 D(9,2,3,7) 0.146 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0643 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 179.8449 estimate D2E/DX2 ! ! D15 D(7,3,4,5) -179.8903 estimate D2E/DX2 ! ! D16 D(7,3,4,10) 0.0189 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.0042 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 179.8493 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -179.9149 estimate D2E/DX2 ! ! D20 D(10,4,5,11) -0.0614 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.1026 estimate D2E/DX2 ! ! D22 D(4,5,6,12) -179.9966 estimate D2E/DX2 ! ! D23 D(11,5,6,1) -179.7568 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.144 estimate D2E/DX2 ! ! D25 D(1,6,12,13) 117.6091 estimate D2E/DX2 ! ! D26 D(1,6,12,14) -81.9245 estimate D2E/DX2 ! ! D27 D(5,6,12,13) -62.2904 estimate D2E/DX2 ! ! D28 D(5,6,12,14) 98.1759 estimate D2E/DX2 ! ! D29 D(6,12,13,15) 157.864 estimate D2E/DX2 ! ! D30 D(6,12,14,15) -117.5638 estimate D2E/DX2 ! ! D31 D(12,13,15,16) 35.8149 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 86 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 30 19:22:33 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.464345 1.329820 0.608532 2 6 0 5.813742 1.219329 0.976773 3 6 0 6.625257 0.276455 0.317657 4 6 0 6.056413 -0.524888 -0.690612 5 6 0 4.699149 -0.359813 -1.005856 6 7 0 3.911845 0.552512 -0.366752 7 1 0 7.673737 0.170869 0.580638 8 1 0 3.811489 2.051027 1.088972 9 1 0 6.213427 1.860384 1.756075 10 1 0 6.646965 -1.261940 -1.225119 11 1 0 4.227389 -0.957840 -1.778640 12 47 0 1.745508 0.784818 -0.901124 13 47 0 -0.472071 1.285165 -2.305469 14 47 0 -0.788422 -0.098277 0.068829 15 47 0 -3.379345 -1.310171 0.398454 16 47 0 -2.032543 -0.624427 2.592379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403097 0.000000 3 C 2.421514 1.407837 0.000000 4 C 2.768104 2.425151 1.407956 0.000000 5 C 2.348668 2.768904 2.422068 1.403137 0.000000 6 N 1.364054 2.422172 2.811979 2.421745 1.364052 7 H 3.412352 2.171583 1.086102 2.171610 3.412735 8 H 1.084980 2.171019 3.414868 3.852523 3.314874 9 H 2.158157 1.085362 2.178872 3.420593 3.853645 10 H 3.852704 3.420422 2.178826 1.085216 2.157752 11 H 3.314834 3.853425 3.415803 2.171769 1.085075 12 Ag 3.157240 4.501759 5.055276 4.510382 3.169408 13 Ag 5.732503 7.091466 7.633501 6.964564 5.580005 14 Ag 5.470128 6.793307 7.427312 6.900037 5.597927 15 Ag 8.278717 9.552260 10.129954 9.530806 8.254534 16 Ag 7.068542 8.220328 8.996857 8.730357 7.637603 6 7 8 9 10 6 N 0.000000 7 H 3.898080 0.000000 8 H 2.091590 4.325547 0.000000 9 H 3.393259 2.523612 2.500136 0.000000 10 H 3.392626 2.523481 4.936667 4.338707 0.000000 11 H 2.091449 4.326371 4.177254 4.937706 2.500642 12 Ag 2.243332 6.141372 3.135609 5.308470 5.321511 13 Ag 4.849136 8.713521 5.518846 7.843654 7.637772 14 Ag 4.765057 8.481893 5.178743 7.463849 7.636320 15 Ag 7.564164 11.153353 7.967594 10.193961 10.157027 16 Ag 6.743692 9.944419 6.600833 8.652728 9.503345 11 12 13 14 15 11 H 0.000000 12 Ag 3.156997 0.000000 13 Ag 5.233884 2.672112 0.000000 14 Ag 5.413904 2.853325 2.766095 0.000000 15 Ag 7.919992 5.687002 4.743333 2.879275 0.000000 16 Ag 7.642232 5.335185 5.483660 2.862337 2.664100 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3274852 0.1025224 0.0828270 Leave Link 202 at Fri May 30 19:22:34 2008, MaxMem= 62914560 cpu: 0.2 (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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1120.8971772414 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 30 19:22:35 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3049 LenP2D= 13181. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1024 NPtTot= 182772 NUsed= 187413 NTot= 187429 NSgBfM= 184 184 184 184. Leave Link 302 at Fri May 30 19:22:46 2008, MaxMem= 62914560 cpu: 10.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 30 19:22:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 7490.98566331241 Leave Link 401 at Fri May 30 19:23:15 2008, MaxMem= 62914560 cpu: 27.4 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 187413 LGW= 187412. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -976.220834765298 Grad=1.669D+00 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.762208347653D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.768373576591D+02 DE=-6.17D-01 ILin= 3 X=4.243D-01 Y=-9.769315195368D+02 DE=-7.11D-01 ILin= 4 X=6.000D-01 Y=-9.768896101367D+02 DE=-6.69D-01 An expanding polynomial of degree 4 produced 0.4775 Iteration 2 EE= -976.940961218419 Delta-E= -0.720126453121 Grad=6.550D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.769409612184D+02 DE= 0.00D+00 ILin= 2 X=4.775D-01 Y=-9.770304899697D+02 DE=-8.95D-02 ILin= 3 X=6.752D-01 Y=-9.770428009117D+02 DE=-1.02D-01 ILin= 4 X=9.549D-01 Y=-9.770365663889D+02 DE=-9.56D-02 An expanding polynomial of degree 4 produced 0.7509 Iteration 3 EE= -977.043810204859 Delta-E= -0.102848986440 Grad=2.356D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770438102049D+02 DE= 0.00D+00 ILin= 2 X=7.509D-01 Y=-9.770531763697D+02 DE=-9.37D-03 ILin= 3 X=1.062D+00 Y=-9.770361453404D+02 DE= 7.66D-03 An expanding polynomial of degree 3 produced 0.4739 Iteration 4 EE= -977.057939500652 Delta-E= -0.014129295792 Grad=8.939D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770579395007D+02 DE= 0.00D+00 ILin= 2 X=4.739D-01 Y=-9.770597257539D+02 DE=-1.79D-03 ILin= 3 X=6.703D-01 Y=-9.770599430429D+02 DE=-2.00D-03 ILin= 4 X=9.479D-01 Y=-9.770597326876D+02 DE=-1.79D-03 An expanding polynomial of degree 4 produced 0.7125 Iteration 5 EE= -977.059950060013 Delta-E= -0.002010559361 Grad=3.483D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770599500600D+02 DE= 0.00D+00 ILin= 2 X=7.125D-01 Y=-9.770601914950D+02 DE=-2.41D-04 ILin= 3 X=1.008D+00 Y=-9.770598037075D+02 DE= 1.46D-04 An expanding polynomial of degree 3 produced 0.4595 Iteration 6 EE= -977.060296290940 Delta-E= -0.000346230927 Grad=1.473D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770602962909D+02 DE= 0.00D+00 ILin= 2 X=4.595D-01 Y=-9.770603503498D+02 DE=-5.41D-05 ILin= 3 X=6.499D-01 Y=-9.770603573201D+02 DE=-6.10D-05 ILin= 4 X=9.191D-01 Y=-9.770603517806D+02 DE=-5.55D-05 An expanding polynomial of degree 4 produced 0.7018 Iteration 7 EE= -977.060357655132 Delta-E= -0.000061364192 Grad=5.880D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=6.23D-05 Max=1.90D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.80D-05 Max=1.64D-03 LinEq1: Iter= 2 NonCon= 1 RMS=1.65D-05 Max=6.69D-04 LinEq1: Iter= 3 NonCon= 1 RMS=7.46D-06 Max=1.37D-04 LinEq1: Iter= 4 NonCon= 1 RMS=6.05D-06 Max=1.72D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.17D-06 Max=3.29D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.78D-07 Max=2.96D-05 LinEq1: Iter= 7 NonCon= 1 RMS=3.41D-07 Max=1.28D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.42D-07 Max=3.57D-06 LinEq1: Iter= 9 NonCon= 1 RMS=5.84D-08 Max=1.23D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.52D-08 Max=5.43D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.56D-08 Max=3.31D-07 LinEq1: Iter= 12 NonCon= 0 RMS=5.25D-09 Max=8.50D-08 Linear equations converged to 1.201D-08 1.201D-07 after 12 iterations. Angle between quadratic step and gradient= 56.20 degrees. ILin= 1 X=0.000D+00 Y=-9.770603576551D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770603721031D+02 DE=-1.44D-05 ILin= 3 X=1.414D+00 Y=-9.770603696228D+02 DE=-1.20D-05 An expanding polynomial of degree 3 produced 0.9999 Iteration 8 EE= -977.060372103085 Delta-E= -0.000014447953 Grad=1.627D-05 QCNR: CnvC1=1.63D-10 CnvC2=1.63D-09 LinEq1: Iter= 0 NonCon= 1 RMS=8.85D-08 Max=2.32D-06 LinEq1: Iter= 1 NonCon= 1 RMS=4.35D-08 Max=1.37D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.61D-08 Max=5.39D-07 LinEq1: Iter= 3 NonCon= 1 RMS=1.07D-08 Max=3.92D-07 LinEq1: Iter= 4 NonCon= 1 RMS=8.49D-09 Max=2.63D-07 LinEq1: Iter= 5 NonCon= 1 RMS=4.05D-09 Max=6.24D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.84D-09 Max=4.30D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.02D-09 Max=2.64D-08 LinEq1: Iter= 8 NonCon= 1 RMS=5.12D-10 Max=1.44D-08 LinEq1: Iter= 9 NonCon= 1 RMS=3.28D-10 Max=1.24D-08 LinEq1: Iter= 10 NonCon= 1 RMS=1.64D-10 Max=3.41D-09 LinEq1: Iter= 11 NonCon= 0 RMS=6.86D-11 Max=1.20D-09 Linear equations converged to 1.627D-10 1.627D-09 after 11 iterations. Angle between quadratic step and gradient= 72.07 degrees. ILin= 1 X=0.000D+00 Y=-9.770603721031D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770603721031D+02 DE=-5.75D-11 Iteration 9 EE= -977.060372103142 Delta-E= -0.000000000057 Grad=1.716D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.060372103 a.u. after 9 cycles Convg = 0.1716D-06 50 Fock formations. S**2 = 0.0000 -V/T = 2.8908 Leave Link 508 at Fri May 30 19:50:56 2008, MaxMem= 62914560 cpu: 1653.8 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.49444 -10.36541 -10.36517 -10.34022 -10.33216 Alpha occ. eigenvalues -- -10.33197 -3.73577 -3.73430 -3.73157 -3.72288 Alpha occ. eigenvalues -- -3.72136 -2.37849 -2.37514 -2.37420 -2.37307 Alpha occ. eigenvalues -- -2.37288 -2.37122 -2.37102 -2.37072 -2.36776 Alpha occ. eigenvalues -- -2.36426 -2.36171 -2.36053 -2.36005 -2.35950 Alpha occ. eigenvalues -- -2.35764 -1.08724 -0.93376 -0.89787 -0.76494 Alpha occ. eigenvalues -- -0.75866 -0.66123 -0.61433 -0.59708 -0.56436 Alpha occ. eigenvalues -- -0.54727 -0.53423 -0.50340 -0.49541 -0.49312 Alpha occ. eigenvalues -- 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0.19081 Alpha virt. eigenvalues -- 0.21501 0.22213 0.23724 0.25719 0.27301 Alpha virt. eigenvalues -- 0.28478 0.28671 0.30131 0.31143 0.32862 Alpha virt. eigenvalues -- 0.34228 0.34943 0.36760 0.38486 0.39626 Alpha virt. eigenvalues -- 0.40482 0.41531 0.44742 0.45501 0.45964 Alpha virt. eigenvalues -- 0.47251 0.47723 0.48334 0.51372 0.53004 Alpha virt. eigenvalues -- 0.53679 0.53927 0.55272 0.55597 0.57970 Alpha virt. eigenvalues -- 0.58289 0.59067 0.60167 0.61058 0.62705 Alpha virt. eigenvalues -- 0.65185 0.66281 0.67119 0.69948 0.70904 Alpha virt. eigenvalues -- 0.72380 0.75549 0.82036 0.85346 0.87181 Alpha virt. eigenvalues -- 0.94752 0.97630 0.98398 0.98530 1.00793 Alpha virt. eigenvalues -- 1.03995 1.08466 1.09442 1.14377 1.28377 Alpha virt. eigenvalues -- 1.36579 1.49942 1.56146 1.62845 1.76247 Alpha virt. eigenvalues -- 2.72055 Molecular Orbital Coefficients 64 65 66 67 68 O O O O O EIGENVALUES -- -0.41108 -0.39445 -0.39227 -0.36869 -0.32624 1 1 C 1S 0.00195 0.00044 -0.01564 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0.00093 0.00074 0.00045 171 8D+1 0.00484 0.00110 -0.00356 -0.00192 -0.00058 172 8D-1 -0.00328 0.00437 -0.00146 -0.00050 -0.00109 173 8D+2 0.00106 -0.00003 0.00075 -0.00105 0.00067 174 8D-2 0.00000 0.00103 0.00072 -0.00042 -0.00104 151 152 153 154 155 151 8D+2 0.11659 152 8D-2 -0.00170 0.11588 153 16 Ag 1S 0.00029 0.00069 1.97753 154 2S -0.00037 0.00109 -0.01554 0.37738 155 3S 0.00579 0.00907 0.01307 0.12716 0.08948 156 4PX -0.00162 0.00024 0.00083 0.01034 0.00635 157 4PY 0.00192 -0.00188 0.00054 0.00703 0.00244 158 4PZ 0.00221 0.00305 0.00394 0.05551 0.02487 159 5PX 0.00200 -0.00281 0.00159 -0.00963 -0.00543 160 5PY -0.00558 0.00356 0.00108 -0.00737 -0.00226 161 5PZ -0.00409 -0.00625 0.01416 -0.05969 -0.03528 162 6PX -0.00184 0.00020 0.00013 0.00363 0.00288 163 6PY 0.00055 -0.00110 -0.00086 0.00125 0.00009 164 6PZ 0.00040 0.00045 -0.00450 -0.00454 -0.01181 165 7D 0 -0.00494 -0.00650 -0.00176 -0.05816 -0.14749 166 7D+1 0.00697 0.00386 -0.00196 -0.02117 -0.03560 167 7D-1 -0.00193 0.00572 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2S 0.74987 12 3S 0.51872 13 4PX 0.90800 14 4PY 0.85226 15 4PZ 0.86026 16 5PX -0.03492 17 5PY 0.13603 18 5PZ 0.18066 19 3 C 1S 1.99818 20 2S 0.75813 21 3S 0.51130 22 4PX 0.95644 23 4PY 0.81555 24 4PZ 0.81909 25 5PX 0.14459 26 5PY 0.07050 27 5PZ 0.07964 28 4 C 1S 1.99818 29 2S 0.75010 30 3S 0.51779 31 4PX 0.91593 32 4PY 0.85725 33 4PZ 0.84711 34 5PX 0.00281 35 5PY 0.16704 36 5PZ 0.11093 37 5 C 1S 1.99813 38 2S 0.76089 39 3S 0.48084 40 4PX 0.91672 41 4PY 0.81477 42 4PZ 0.84748 43 5PX 0.04189 44 5PY 0.14275 45 5PZ 0.16206 46 6 N 1S 1.99872 47 2S 0.85396 48 3S 0.74912 49 4PX 1.10905 50 4PY 0.93307 51 4PZ 0.94093 52 5PX 0.35010 53 5PY 0.14130 54 5PZ 0.15946 55 7 H 1S 0.51744 56 2S 0.21848 57 8 H 1S 0.52255 58 2S 0.22756 59 9 H 1S 0.51620 60 2S 0.22871 61 10 H 1S 0.51611 62 2S 0.22791 63 11 H 1S 0.52179 64 2S 0.22623 65 12 Ag 1S 1.98529 66 2S 0.62062 67 3S 0.09471 68 4PX 1.99952 69 4PY 1.99789 70 4PZ 1.99789 71 5PX 0.16695 72 5PY 0.02226 73 5PZ 0.03174 74 6PX -0.01354 75 6PY 0.00451 76 6PZ 0.00303 77 7D 0 1.68611 78 7D+1 1.66450 79 7D-1 1.69588 80 7D+2 1.66446 81 7D-2 1.68305 82 8D 0 0.29706 83 8D+1 0.29674 84 8D-1 0.29792 85 8D+2 0.29267 86 8D-2 0.29590 87 13 Ag 1S 1.98748 88 2S 0.71780 89 3S 0.20370 90 4PX 1.99750 91 4PY 1.99780 92 4PZ 1.99769 93 5PX 0.02651 94 5PY 0.02210 95 5PZ 0.04306 96 6PX -0.00352 97 6PY -0.00139 98 6PZ 0.00025 99 7D 0 1.68325 100 7D+1 1.67583 101 7D-1 1.68512 102 7D+2 1.68499 103 7D-2 1.68991 104 8D 0 0.30132 105 8D+1 0.30118 106 8D-1 0.29868 107 8D+2 0.30004 108 8D-2 0.30138 109 14 Ag 1S 1.98710 110 2S 0.67577 111 3S 0.01075 112 4PX 1.99825 113 4PY 1.99809 114 4PZ 1.99824 115 5PX 0.12645 116 5PY 0.06384 117 5PZ 0.13656 118 6PX -0.03060 119 6PY -0.00771 120 6PZ -0.03142 121 7D 0 1.66852 122 7D+1 1.67705 123 7D-1 1.68597 124 7D+2 1.68438 125 7D-2 1.68465 126 8D 0 0.29889 127 8D+1 0.30010 128 8D-1 0.29601 129 8D+2 0.29740 130 8D-2 0.29737 131 15 Ag 1S 1.98896 132 2S 0.63207 133 3S 0.19994 134 4PX 1.99778 135 4PY 1.99782 136 4PZ 1.99760 137 5PX 0.04520 138 5PY 0.02123 139 5PZ 0.03581 140 6PX 0.00193 141 6PY -0.00009 142 6PZ -0.00379 143 7D 0 1.68331 144 7D+1 1.68351 145 7D-1 1.69260 146 7D+2 1.69080 147 7D-2 1.69030 148 8D 0 0.29967 149 8D+1 0.29992 150 8D-1 0.29954 151 8D+2 0.29897 152 8D-2 0.29788 153 16 Ag 1S 1.98863 154 2S 0.66331 155 3S 0.19799 156 4PX 1.99765 157 4PY 1.99780 158 4PZ 1.99771 159 5PX 0.01900 160 5PY 0.01567 161 5PZ 0.05892 162 6PX -0.00518 163 6PY -0.00060 164 6PZ 0.00016 165 7D 0 1.68300 166 7D+1 1.67089 167 7D-1 1.68752 168 7D+2 1.69620 169 7D-2 1.69600 170 8D 0 0.29989 171 8D+1 0.29925 172 8D-1 0.30048 173 8D+2 0.29899 174 8D-2 0.29897 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.226462 0.469174 -0.071848 -0.024487 -0.175268 0.420285 2 C 0.469174 5.036098 0.519541 -0.051966 -0.022614 -0.046719 3 C -0.071848 0.519541 4.983982 0.519174 -0.071444 -0.031831 4 C -0.024487 -0.051966 0.519174 5.032045 0.471626 -0.046544 5 C -0.175268 -0.022614 -0.071444 0.471626 5.219664 0.426444 6 N 0.420285 -0.046719 -0.031831 -0.046544 0.426444 6.461410 7 H 0.004285 -0.025028 0.330610 -0.025179 0.004206 -0.000158 8 H 0.333985 -0.035114 0.005286 -0.000719 0.003994 -0.026805 9 H -0.021294 0.322242 -0.016023 0.004206 0.000642 0.003331 10 H 0.000689 0.004186 -0.015871 0.322639 -0.021785 0.003330 11 H 0.004395 -0.000770 0.005374 -0.034143 0.333485 -0.026517 12 Ag -0.004828 -0.000916 -0.003961 0.000009 -0.004159 0.104205 13 Ag -0.000546 -0.000201 -0.000134 -0.000220 0.000843 -0.006479 14 Ag 0.000435 0.001189 0.000563 0.000699 -0.000132 0.001785 15 Ag 0.000017 0.000006 0.000003 0.000002 0.000015 0.000011 16 Ag -0.000021 -0.000044 0.000000 0.000006 0.000016 -0.000042 7 8 9 10 11 12 1 C 0.004285 0.333985 -0.021294 0.000689 0.004395 -0.004828 2 C -0.025028 -0.035114 0.322242 0.004186 -0.000770 -0.000916 3 C 0.330610 0.005286 -0.016023 -0.015871 0.005374 -0.003961 4 C -0.025179 -0.000719 0.004206 0.322639 -0.034143 0.000009 5 C 0.004206 0.003994 0.000642 -0.021785 0.333485 -0.004159 6 N -0.000158 -0.026805 0.003331 0.003330 -0.026517 0.104205 7 H 0.450721 -0.000061 -0.001860 -0.001849 -0.000061 0.000355 8 H -0.000061 0.466376 0.000700 0.000002 -0.000110 0.003332 9 H -0.001860 0.000700 0.452010 -0.000081 0.000002 0.001099 10 H -0.001849 0.000002 -0.000081 0.451262 0.000663 0.000778 11 H -0.000061 -0.000110 0.000002 0.000663 0.464206 0.000538 12 Ag 0.000355 0.003332 0.001099 0.000778 0.000538 18.454629 13 Ag 0.000003 0.000554 0.000047 0.000020 -0.000473 0.157627 14 Ag -0.000066 -0.001417 -0.000111 0.000042 0.001402 0.082243 15 Ag 0.000000 -0.000014 0.000000 0.000001 0.000047 -0.003367 16 Ag 0.000001 0.000121 0.000006 -0.000001 -0.000023 -0.002443 13 14 15 16 1 C -0.000546 0.000435 0.000017 -0.000021 2 C -0.000201 0.001189 0.000006 -0.000044 3 C -0.000134 0.000563 0.000003 0.000000 4 C -0.000220 0.000699 0.000002 0.000006 5 C 0.000843 -0.000132 0.000015 0.000016 6 N -0.006479 0.001785 0.000011 -0.000042 7 H 0.000003 -0.000066 0.000000 0.000001 8 H 0.000554 -0.001417 -0.000014 0.000121 9 H 0.000047 -0.000111 0.000000 0.000006 10 H 0.000020 0.000042 0.000001 -0.000001 11 H -0.000473 0.001402 0.000047 -0.000023 12 Ag 0.157627 0.082243 -0.003367 -0.002443 13 Ag 18.631347 0.132318 0.002480 -0.006516 14 Ag 0.132318 18.452668 0.070535 0.073522 15 Ag 0.002480 0.070535 18.557239 0.223998 16 Ag -0.006516 0.073522 0.223998 18.573671 Mulliken atomic charges: 1 1 C -0.161434 2 C -0.169064 3 C -0.153421 4 C -0.167149 5 C -0.165534 6 N -0.235705 7 H 0.264081 8 H 0.249889 9 H 0.255085 10 H 0.255977 11 H 0.251985 12 Ag 0.214858 13 Ag 0.089330 14 Ag 0.184325 15 Ag 0.149027 16 Ag 0.137749 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.088455 2 C 0.086021 3 C 0.110660 4 C 0.088828 5 C 0.086452 6 N -0.235705 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.214858 13 Ag 0.089330 14 Ag 0.184325 15 Ag 0.149027 16 Ag 0.137749 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 7273.8220 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4719 Y= -0.0547 Z= 0.9093 Tot= 4.5638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4421 YY= -120.8869 ZZ= -104.8515 XY= 9.7744 XZ= -0.9042 YZ= -0.3843 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 49.6180 YY= -32.8267 ZZ= -16.7913 XY= 9.7744 XZ= -0.9042 YZ= -0.3843 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 107.1152 YYY= -41.7131 ZZZ= 30.1914 XYY= -85.1882 XXY= -38.2230 XXZ= 27.7785 XZZ= -103.4533 YZZ= -4.9873 YYZ= 0.0794 XYZ= 36.4755 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4830.0399 YYYY= -778.2054 ZZZZ= -1478.0058 XXXY= -435.8038 XXXZ= 557.6185 YYYX= -537.5969 YYYZ= 277.7513 ZZZX= 339.8220 ZZZY= 217.3888 XXYY= -1373.7258 XXZZ= -1521.8767 YYZZ= -378.6986 XXYZ= 257.4310 YYXZ= 163.1802 ZZXY= -184.2352 N-N= 1.120897177241D+03 E-N=-4.367360369714D+03 KE= 5.167312199359D+02 Orbital energies and kinetic energies (alpha): 1 2 64 O -0.41108 2.22901 65 O -0.39445 1.16449 66 O -0.39227 2.54107 67 O -0.36869 0.69336 68 O -0.32624 0.59520 69 V -0.22361 0.46430 70 V -0.20054 0.52268 71 V -0.17662 0.65424 72 V -0.16617 1.54448 73 V -0.15237 0.28452 Total kinetic energy from orbitals= 5.167312199359D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri May 30 19:50:58 2008, MaxMem= 62914560 cpu: 1.5 (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= 3240 NPrTT= 20363 LenC2= 3049 LenP2D= 13181. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 30 19:51:16 2008, MaxMem= 62914560 cpu: 16.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 30 19:51:16 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 30 19:52:57 2008, MaxMem= 62914560 cpu: 100.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.75939228D+00-2.15325838D-02 3.57732136D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000513323 0.000115732 -0.000194793 2 6 -0.000006298 0.000254477 -0.000000501 3 6 -0.000120181 -0.000075623 -0.000171329 4 6 0.000077928 0.000007010 0.000026887 5 6 -0.000436814 -0.000010182 -0.000024192 6 7 0.000453047 0.000551840 0.000503759 7 1 -0.000089138 -0.000024321 -0.000001263 8 1 -0.000004576 -0.000116742 0.000194103 9 1 -0.000101197 -0.000199858 -0.000124852 10 1 -0.000094881 0.000121746 0.000056321 11 1 -0.000001654 -0.000031071 0.000108687 12 47 0.002135229 -0.002000426 0.000943995 13 47 -0.001616161 0.000323536 -0.000141532 14 47 -0.003196064 0.000939564 -0.000718379 15 47 0.001738909 0.000223347 0.000150076 16 47 0.000748528 -0.000079028 -0.000606988 ------------------------------------------------------------------- Cartesian Forces: Max 0.003196064 RMS 0.000782491 Leave Link 716 at Fri May 30 19:52:58 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001713433 RMS 0.000408774 Search for a local minimum. Step number 1 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00539 0.00854 0.01548 0.01984 Eigenvalues --- 0.02001 0.02014 0.02020 0.02061 0.02099 Eigenvalues --- 0.02109 0.02152 0.02670 0.06462 0.06946 Eigenvalues --- 0.08340 0.09099 0.09705 0.10047 0.13977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20627 0.22000 0.22000 0.23495 0.24189 Eigenvalues --- 0.25000 0.35267 0.35354 0.35371 0.35388 Eigenvalues --- 0.35399 0.41124 0.41882 0.44518 0.45107 Eigenvalues --- 0.50215 0.515231000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.06251853D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05290037 RMS(Int)= 0.00114101 Iteration 2 RMS(Cart)= 0.00098754 RMS(Int)= 0.00022115 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00022115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65147 -0.00027 0.00000 -0.00059 -0.00059 2.65088 R2 2.57769 0.00008 0.00000 0.00016 0.00016 2.57785 R3 2.05032 0.00002 0.00000 0.00005 0.00005 2.05037 R4 2.66043 -0.00008 0.00000 -0.00018 -0.00018 2.66025 R5 2.05104 -0.00024 0.00000 -0.00067 -0.00067 2.05037 R6 2.66065 -0.00019 0.00000 -0.00045 -0.00045 2.66021 R7 2.05244 -0.00008 0.00000 -0.00024 -0.00024 2.05220 R8 2.65154 -0.00011 0.00000 -0.00025 -0.00025 2.65130 R9 2.05076 -0.00017 0.00000 -0.00048 -0.00048 2.05028 R10 2.57769 -0.00033 0.00000 -0.00064 -0.00064 2.57704 R11 2.05049 -0.00007 0.00000 -0.00019 -0.00019 2.05030 R12 4.23928 0.00022 0.00000 0.00219 0.00220 4.24148 R13 5.04956 0.00171 0.00000 0.02171 0.02201 5.07157 R14 5.39200 0.00048 0.00000 0.00850 0.00840 5.40040 R15 5.22716 -0.00051 0.00000 -0.01661 -0.01723 5.20993 R16 8.96360 -0.00041 0.00000 0.00595 0.00643 8.97003 R17 5.44104 -0.00133 0.00000 -0.02794 -0.02830 5.41274 R18 5.40903 -0.00083 0.00000 -0.00762 -0.00753 5.40150 R19 5.03442 0.00004 0.00000 -0.00354 -0.00368 5.03074 A1 2.13213 -0.00004 0.00000 -0.00013 -0.00013 2.13200 A2 2.11160 -0.00004 0.00000 -0.00031 -0.00032 2.11128 A3 2.03944 0.00008 0.00000 0.00047 0.00047 2.03990 A4 2.07628 -0.00006 0.00000 -0.00023 -0.00023 2.07606 A5 2.08988 0.00002 0.00000 0.00004 0.00004 2.08992 A6 2.11701 0.00004 0.00000 0.00020 0.00020 2.11721 A7 2.07552 0.00007 0.00000 0.00030 0.00030 2.07582 A8 2.10390 -0.00005 0.00000 -0.00025 -0.00025 2.10365 A9 2.10376 -0.00002 0.00000 -0.00004 -0.00004 2.10372 A10 2.07687 0.00000 0.00000 -0.00002 -0.00002 2.07685 A11 2.11696 -0.00001 0.00000 -0.00003 -0.00003 2.11692 A12 2.08936 0.00001 0.00000 0.00005 0.00005 2.08941 A13 2.13144 -0.00005 0.00000 -0.00026 -0.00026 2.13118 A14 2.11265 0.00002 0.00000 0.00008 0.00008 2.11273 A15 2.03909 0.00003 0.00000 0.00018 0.00018 2.03927 A16 2.07413 0.00008 0.00000 0.00034 0.00034 2.07447 A17 2.09722 0.00068 0.00000 0.00270 0.00270 2.09992 A18 2.11183 -0.00076 0.00000 -0.00305 -0.00305 2.10878 A19 2.81144 0.00024 0.00000 0.00272 0.00273 2.81417 A20 2.41067 0.00014 0.00000 0.00531 0.00538 2.41605 A21 1.67761 -0.00022 0.00000 -0.00968 -0.01012 1.66749 A22 2.88917 0.00073 0.00000 -0.00563 -0.00707 2.88210 A23 2.68693 0.00057 0.00000 0.00244 0.00253 2.68946 A24 1.58955 -0.00007 0.00000 -0.00554 -0.00571 1.58384 A25 2.45434 -0.00119 0.00000 -0.01075 -0.01125 2.44308 A26 2.65850 0.00031 0.00000 0.00339 0.00318 2.66168 D1 0.00114 -0.00002 0.00000 -0.00090 -0.00090 0.00024 D2 3.13784 0.00004 0.00000 0.00215 0.00215 3.13999 D3 -3.13254 -0.00009 0.00000 -0.00399 -0.00399 -3.13653 D4 0.00416 -0.00002 0.00000 -0.00095 -0.00094 0.00322 D5 -0.00234 0.00004 0.00000 0.00128 0.00128 -0.00106 D6 3.14097 0.00010 0.00000 0.00481 0.00481 -3.13740 D7 3.13166 0.00010 0.00000 0.00424 0.00424 3.13590 D8 -0.00822 0.00016 0.00000 0.00777 0.00778 -0.00044 D9 0.00061 0.00000 0.00000 -0.00008 -0.00008 0.00053 D10 3.13917 0.00004 0.00000 0.00194 0.00194 3.14111 D11 -3.13601 -0.00007 0.00000 -0.00318 -0.00317 -3.13918 D12 0.00255 -0.00002 0.00000 -0.00115 -0.00115 0.00139 D13 -0.00112 0.00002 0.00000 0.00064 0.00064 -0.00049 D14 3.13889 0.00002 0.00000 0.00081 0.00081 3.13970 D15 -3.13968 -0.00003 0.00000 -0.00138 -0.00138 -3.14106 D16 0.00033 -0.00002 0.00000 -0.00121 -0.00121 -0.00088 D17 -0.00007 0.00000 0.00000 -0.00027 -0.00027 -0.00034 D18 3.13896 0.00002 0.00000 0.00098 0.00098 3.13994 D19 -3.14011 -0.00001 0.00000 -0.00044 -0.00044 -3.14055 D20 -0.00107 0.00002 0.00000 0.00080 0.00081 -0.00027 D21 0.00179 -0.00003 0.00000 -0.00068 -0.00068 0.00111 D22 -3.14153 -0.00008 0.00000 -0.00423 -0.00423 3.13742 D23 -3.13735 -0.00005 0.00000 -0.00188 -0.00188 -3.13923 D24 0.00251 -0.00011 0.00000 -0.00543 -0.00542 -0.00291 D25 2.05267 -0.00037 0.00000 -0.07936 -0.07927 1.97340 D26 -1.42985 -0.00006 0.00000 -0.06726 -0.06735 -1.49720 D27 -1.08717 -0.00032 0.00000 -0.07576 -0.07567 -1.16284 D28 1.71349 0.00000 0.00000 -0.06365 -0.06374 1.64975 D29 2.75525 0.00048 0.00000 -0.00340 -0.00334 2.75190 D30 -2.05188 0.00128 0.00000 0.12225 0.12182 -1.93006 D31 0.62509 -0.00069 0.00000 0.03085 0.03086 0.65595 Item Value Threshold Converged? Maximum Force 0.001713 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.171916 0.001800 NO RMS Displacement 0.052964 0.001200 NO Predicted change in Energy=-1.522783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 30 19:53:01 2008, MaxMem= 62914560 cpu: 2.8 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.485650 1.363469 0.594800 2 6 0 5.837292 1.243242 0.950349 3 6 0 6.626195 0.268802 0.310164 4 6 0 6.033366 -0.553266 -0.666788 5 6 0 4.675319 -0.376378 -0.971493 6 7 0 3.910138 0.566680 -0.351131 7 1 0 7.675511 0.153784 0.565220 8 1 0 3.848911 2.106273 1.063891 9 1 0 6.255172 1.898809 1.707218 10 1 0 6.606031 -1.315166 -1.185159 11 1 0 4.185088 -0.990337 -1.719755 12 47 0 1.742862 0.817867 -0.877983 13 47 0 -0.487729 1.376139 -2.261953 14 47 0 -0.802539 -0.089268 0.052005 15 47 0 -3.345371 -1.374592 0.345511 16 47 0 -2.029007 -0.703035 2.559841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402785 0.000000 3 C 2.421001 1.407743 0.000000 4 C 2.767833 2.425081 1.407720 0.000000 5 C 2.348683 2.768903 2.421739 1.403006 0.000000 6 N 1.364137 2.421881 2.811229 2.421160 1.363712 7 H 3.411660 2.171242 1.085977 2.171268 3.412289 8 H 1.085007 2.170569 3.414339 3.852303 3.315010 9 H 2.157608 1.085008 2.178610 3.420201 3.853298 10 H 3.852187 3.420059 2.178382 1.084963 2.157458 11 H 3.314801 3.853325 3.415407 2.171613 1.084974 12 Ag 3.160642 4.504231 5.055701 4.509217 3.167691 13 Ag 5.735477 7.095240 7.645253 6.985115 5.603005 14 Ag 5.510899 6.831542 7.441838 6.889235 5.580045 15 Ag 8.299639 9.567664 10.106143 9.468899 8.189163 16 Ag 7.111439 8.261786 8.995445 8.685357 7.584524 6 7 8 9 10 6 N 0.000000 7 H 3.897206 0.000000 8 H 2.091980 4.324783 0.000000 9 H 3.392720 2.523219 2.499400 0.000000 10 H 3.391871 2.522980 4.936210 4.338038 0.000000 11 H 2.091180 4.325873 4.177403 4.937262 2.500455 12 Ag 2.244494 6.141675 3.141068 5.311557 5.319267 13 Ag 4.862890 8.724996 5.513691 7.841824 7.663161 14 Ag 4.775156 8.497046 5.242166 7.516879 7.610539 15 Ag 7.542961 11.128524 8.024350 10.234248 10.068609 16 Ag 6.734936 9.944361 6.684310 8.724916 9.432052 11 12 13 14 15 11 H 0.000000 12 Ag 3.153197 0.000000 13 Ag 5.265871 2.683761 0.000000 14 Ag 5.369123 2.857768 2.756978 0.000000 15 Ag 7.817979 5.673969 4.746737 2.864297 0.000000 16 Ag 7.550659 5.325295 5.472495 2.858351 2.662154 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3255870 0.1026364 0.0831513 Leave Link 202 at Fri May 30 19:53:03 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1121.2259075787 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 30 19:53:04 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3051 LenP2D= 13183. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1024 NPtTot= 182772 NUsed= 187413 NTot= 187429 NSgBfM= 184 184 184 184. Leave Link 302 at Fri May 30 19:53:16 2008, MaxMem= 62914560 cpu: 10.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 30 19:53:16 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 7490.40042107382 Leave Link 401 at Fri May 30 19:53:49 2008, MaxMem= 62914560 cpu: 27.8 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 187413 LGW= 187412. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.058258507386 Grad=4.101D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770582585074D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770593695781D+02 DE=-1.11D-03 ILin= 3 X=4.243D-01 Y=-9.770597279594D+02 DE=-1.47D-03 ILin= 4 X=6.000D-01 Y=-9.770601329326D+02 DE=-1.87D-03 ILin= 5 X=8.485D-01 Y=-9.770605019207D+02 DE=-2.24D-03 ILin= 6 X=1.200D+00 Y=-9.770606162456D+02 DE=-2.36D-03 ILin= 7 X=1.697D+00 Y=-9.770599628753D+02 DE=-1.70D-03 An expanding polynomial of degree 7 produced 1.1084 Iteration 2 EE= -977.060632451007 Delta-E= -0.002373943620 Grad=3.644D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.77D-05 Max=1.13D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.98D-05 Max=1.28D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-05 Max=5.49D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.69D-05 Max=4.75D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.06D-05 Max=2.52D-04 LinEq1: Iter= 5 NonCon= 1 RMS=6.54D-06 Max=2.00D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.19D-06 Max=4.56D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.20D-06 Max=2.19D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.78D-07 Max=1.90D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.46D-07 Max=4.76D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.31D-07 Max=3.44D-06 LinEq1: Iter= 11 NonCon= 1 RMS=5.54D-08 Max=1.06D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.92D-08 Max=8.65D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.23D-08 Max=2.18D-07 LinEq1: Iter= 14 NonCon= 0 RMS=4.49D-09 Max=7.33D-08 Linear equations converged to 1.201D-08 1.201D-07 after 14 iterations. Angle between quadratic step and gradient= 37.53 degrees. ILin= 1 X=0.000D+00 Y=-9.770606324510D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770606454368D+02 DE=-1.30D-05 ILin= 3 X=1.414D+00 Y=-9.770606432093D+02 DE=-1.08D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 3 EE= -977.060645436845 Delta-E= -0.000012985838 Grad=1.187D-05 QCNR: CnvC1=1.19D-10 CnvC2=1.19D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.03D-08 Max=4.74D-07 LinEq1: Iter= 1 NonCon= 1 RMS=2.23D-08 Max=5.99D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.33D-08 Max=4.49D-07 LinEq1: Iter= 3 NonCon= 1 RMS=6.05D-09 Max=1.87D-07 LinEq1: Iter= 4 NonCon= 1 RMS=4.54D-09 Max=9.07D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.48D-09 Max=3.67D-08 LinEq1: Iter= 6 NonCon= 1 RMS=8.69D-10 Max=2.14D-08 LinEq1: Iter= 7 NonCon= 1 RMS=4.41D-10 Max=1.46D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.91D-10 Max=9.83D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-10 Max=3.11D-09 LinEq1: Iter= 10 NonCon= 1 RMS=6.19D-11 Max=1.38D-09 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-11 Max=7.93D-10 Linear equations converged to 1.187D-10 1.187D-09 after 11 iterations. Angle between quadratic step and gradient= 61.51 degrees. ILin= 1 X=0.000D+00 Y=-9.770606454368D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770606454369D+02 DE=-2.02D-11 Iteration 4 EE= -977.060645436865 Delta-E= -0.000000000020 Grad=1.714D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.060645437 a.u. after 4 cycles Convg = 0.1714D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.8908 Leave Link 508 at Fri May 30 20:13:21 2008, MaxMem= 62914560 cpu: 1166.7 (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= 3240 NPrTT= 20363 LenC2= 3051 LenP2D= 13183. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 30 20:13:38 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 30 20:13:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 30 20:15:20 2008, MaxMem= 62914560 cpu: 100.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.77296302D+00-4.39447715D-02 3.47362942D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176529 0.000085601 -0.000159961 2 6 -0.000001399 0.000000355 -0.000002785 3 6 0.000006680 -0.000089296 -0.000051042 4 6 0.000067591 0.000018510 -0.000019339 5 6 -0.000303320 -0.000089525 -0.000046997 6 7 0.000016308 0.000710330 0.000535951 7 1 0.000016556 0.000001944 -0.000032987 8 1 -0.000015519 -0.000056544 0.000030277 9 1 0.000018146 0.000000129 -0.000013913 10 1 0.000005035 -0.000006753 -0.000027002 11 1 0.000002724 -0.000019438 0.000003220 12 47 0.001218680 -0.001796261 0.000548646 13 47 -0.000631891 0.000390664 -0.000069211 14 47 -0.002412149 0.000905471 -0.000459714 15 47 0.001075190 -0.000048400 0.000010388 16 47 0.000760841 -0.000006787 -0.000245530 ------------------------------------------------------------------- Cartesian Forces: Max 0.002412149 RMS 0.000562705 Leave Link 716 at Fri May 30 20:15:21 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001157605 RMS 0.000283334 Search for a local minimum. Step number 2 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.79D+00 RLast= 1.97D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00104 0.00401 0.00732 0.01542 0.01986 Eigenvalues --- 0.02001 0.02015 0.02026 0.02062 0.02105 Eigenvalues --- 0.02115 0.02159 0.02427 0.06221 0.06870 Eigenvalues --- 0.08506 0.08963 0.09966 0.10465 0.12789 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16023 Eigenvalues --- 0.21885 0.22000 0.22090 0.23505 0.24275 Eigenvalues --- 0.24814 0.35272 0.35364 0.35387 0.35399 Eigenvalues --- 0.35495 0.41125 0.41914 0.44516 0.45260 Eigenvalues --- 0.50258 0.516551000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.17026545D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08463144 RMS(Int)= 0.01624253 Iteration 2 RMS(Cart)= 0.01557951 RMS(Int)= 0.00286850 Iteration 3 RMS(Cart)= 0.00110465 RMS(Int)= 0.00274661 Iteration 4 RMS(Cart)= 0.00003534 RMS(Int)= 0.00274658 Iteration 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.00274658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65088 0.00003 -0.00118 0.00106 -0.00012 2.65076 R2 2.57785 -0.00003 0.00031 -0.00039 -0.00007 2.57778 R3 2.05037 -0.00001 0.00010 -0.00015 -0.00005 2.05031 R4 2.66025 0.00007 -0.00036 0.00070 0.00034 2.66059 R5 2.05037 0.00001 -0.00134 0.00103 -0.00031 2.05006 R6 2.66021 -0.00004 -0.00089 0.00043 -0.00047 2.65974 R7 2.05220 0.00001 -0.00047 0.00042 -0.00005 2.05215 R8 2.65130 0.00006 -0.00049 0.00073 0.00024 2.65154 R9 2.05028 0.00001 -0.00096 0.00081 -0.00014 2.05014 R10 2.57704 -0.00001 -0.00129 0.00086 -0.00043 2.57662 R11 2.05030 0.00000 -0.00038 0.00028 -0.00010 2.05020 R12 4.24148 -0.00001 0.00439 -0.00372 0.00076 4.24224 R13 5.07157 0.00076 0.04403 -0.00221 0.04590 5.11747 R14 5.40040 0.00022 0.01679 0.00227 0.01752 5.41792 R15 5.20993 -0.00018 -0.03446 -0.00406 -0.04749 5.16244 R16 8.97003 -0.00019 0.01286 0.03322 0.05344 9.02348 R17 5.41274 -0.00095 -0.05661 -0.01638 -0.07860 5.33414 R18 5.40150 -0.00069 -0.01506 -0.00392 -0.01747 5.38403 R19 5.03074 0.00035 -0.00735 0.00593 -0.00365 5.02709 A1 2.13200 -0.00004 -0.00027 -0.00029 -0.00055 2.13145 A2 2.11128 0.00004 -0.00063 0.00114 0.00050 2.11178 A3 2.03990 0.00000 0.00093 -0.00087 0.00005 2.03995 A4 2.07606 0.00001 -0.00045 0.00055 0.00009 2.07615 A5 2.08992 -0.00001 0.00008 -0.00019 -0.00011 2.08981 A6 2.11721 -0.00001 0.00040 -0.00037 0.00002 2.11723 A7 2.07582 0.00000 0.00060 -0.00038 0.00021 2.07603 A8 2.10365 0.00000 -0.00050 0.00030 -0.00021 2.10344 A9 2.10372 0.00000 -0.00009 0.00008 -0.00001 2.10371 A10 2.07685 -0.00002 -0.00004 -0.00020 -0.00024 2.07661 A11 2.11692 0.00000 -0.00007 0.00000 -0.00007 2.11686 A12 2.08941 0.00002 0.00010 0.00020 0.00030 2.08972 A13 2.13118 0.00000 -0.00052 0.00041 -0.00010 2.13109 A14 2.11273 -0.00002 0.00016 -0.00056 -0.00041 2.11232 A15 2.03927 0.00002 0.00036 0.00015 0.00050 2.03978 A16 2.07447 0.00004 0.00068 -0.00008 0.00058 2.07505 A17 2.09992 0.00051 0.00539 0.00197 0.00732 2.10723 A18 2.10878 -0.00055 -0.00610 -0.00193 -0.00808 2.10070 A19 2.81417 -0.00001 0.00546 -0.00111 0.00447 2.81864 A20 2.41605 0.00018 0.01077 0.00482 0.01674 2.43280 A21 1.66749 -0.00019 -0.02024 -0.01145 -0.03730 1.63019 A22 2.88210 0.00027 -0.01414 -0.00898 -0.03646 2.84564 A23 2.68946 0.00060 0.00506 0.00287 0.00857 2.69803 A24 1.58384 -0.00003 -0.01142 -0.00833 -0.02237 1.56147 A25 2.44308 -0.00082 -0.02251 -0.00954 -0.04010 2.40298 A26 2.66168 0.00041 0.00637 0.00592 0.00848 2.67017 D1 0.00024 0.00000 -0.00180 0.00210 0.00031 0.00055 D2 3.13999 -0.00002 0.00429 -0.00535 -0.00106 3.13893 D3 -3.13653 0.00000 -0.00798 0.00733 -0.00062 -3.13715 D4 0.00322 -0.00001 -0.00189 -0.00012 -0.00199 0.00122 D5 -0.00106 0.00001 0.00255 -0.00266 -0.00012 -0.00118 D6 -3.13740 0.00009 0.00962 0.00597 0.01567 -3.12173 D7 3.13590 0.00001 0.00849 -0.00769 0.00078 3.13668 D8 -0.00044 0.00008 0.01556 0.00095 0.01657 0.01613 D9 0.00053 -0.00001 -0.00016 -0.00028 -0.00044 0.00009 D10 3.14111 -0.00002 0.00388 -0.00597 -0.00210 3.13901 D11 -3.13918 0.00001 -0.00635 0.00729 0.00095 -3.13823 D12 0.00139 0.00000 -0.00231 0.00160 -0.00070 0.00069 D13 -0.00049 0.00000 0.00127 -0.00087 0.00039 -0.00009 D14 3.13970 -0.00001 0.00162 -0.00278 -0.00115 3.13854 D15 -3.14106 0.00002 -0.00277 0.00482 0.00205 -3.13902 D16 -0.00088 0.00001 -0.00242 0.00291 0.00050 -0.00038 D17 -0.00034 0.00000 -0.00054 0.00032 -0.00021 -0.00055 D18 3.13994 -0.00001 0.00196 -0.00406 -0.00208 3.13786 D19 -3.14055 0.00001 -0.00088 0.00220 0.00132 -3.13923 D20 -0.00027 0.00000 0.00161 -0.00218 -0.00056 -0.00082 D21 0.00111 -0.00001 -0.00136 0.00143 0.00006 0.00117 D22 3.13742 -0.00009 -0.00846 -0.00724 -0.01562 3.12180 D23 -3.13923 0.00001 -0.00376 0.00564 0.00186 -3.13736 D24 -0.00291 -0.00007 -0.01085 -0.00303 -0.01382 -0.01673 D25 1.97340 -0.00036 -0.15853 -0.00510 -0.16208 1.81132 D26 -1.49720 -0.00002 -0.13469 0.02937 -0.10687 -1.60407 D27 -1.16284 -0.00029 -0.15133 0.00370 -0.14608 -1.30892 D28 1.64975 0.00006 -0.12749 0.03817 -0.09088 1.55887 D29 2.75190 0.00037 -0.00668 0.01580 0.00989 2.76179 D30 -1.93006 0.00116 0.24363 0.09505 0.33014 -1.59992 D31 0.65595 -0.00053 0.06173 0.02926 0.09085 0.74680 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.312382 0.001800 NO RMS Displacement 0.092779 0.001200 NO Predicted change in Energy=-3.634059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 30 20:15:24 2008, MaxMem= 62914560 cpu: 3.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.516685 1.410721 0.578047 2 6 0 5.873384 1.275400 0.907725 3 6 0 6.624810 0.253816 0.296188 4 6 0 5.990719 -0.599063 -0.626580 5 6 0 4.629919 -0.404711 -0.908065 6 7 0 3.901439 0.583954 -0.315651 7 1 0 7.677540 0.127603 0.530961 8 1 0 3.907679 2.188792 1.026265 9 1 0 6.324077 1.956236 1.622029 10 1 0 6.534063 -1.396723 -1.122051 11 1 0 4.109017 -1.040413 -1.616298 12 47 0 1.736411 0.866339 -0.837632 13 47 0 -0.513423 1.541444 -2.185231 14 47 0 -0.844277 -0.051830 0.009080 15 47 0 -3.237772 -1.527589 0.256031 16 47 0 -2.013384 -0.790957 2.499919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402723 0.000000 3 C 2.421170 1.407925 0.000000 4 C 2.768236 2.425174 1.407471 0.000000 5 C 2.348860 2.768767 2.421461 1.403133 0.000000 6 N 1.364100 2.421428 2.810710 2.421012 1.363487 7 H 3.411688 2.171259 1.085951 2.171016 3.412060 8 H 1.084980 2.170791 3.414666 3.852672 3.315044 9 H 2.157348 1.084846 2.178652 3.420076 3.853001 10 H 3.852518 3.420048 2.178054 1.084886 2.157695 11 H 3.315027 3.853138 3.414945 2.171436 1.084920 12 Ag 3.167085 4.508675 5.055411 4.504562 3.161157 13 Ag 5.740625 7.101299 7.666146 7.022465 5.645585 14 Ag 5.585938 6.906235 7.480850 6.886269 5.561699 15 Ag 8.298733 9.554822 10.022252 9.316984 8.032218 16 Ag 7.154214 8.306987 8.975877 8.595201 7.476430 6 7 8 9 10 6 N 0.000000 7 H 3.896659 0.000000 8 H 2.091956 4.325006 0.000000 9 H 3.392188 2.523130 2.499599 0.000000 10 H 3.391766 2.522610 4.936504 4.337788 0.000000 11 H 2.091254 4.325430 4.177492 4.936918 2.500418 12 Ag 2.244894 6.141319 3.152364 5.318316 5.312233 13 Ag 4.889081 8.744628 5.502627 7.837007 7.709101 14 Ag 4.799114 8.539668 5.351275 7.617036 7.584729 15 Ag 7.466844 11.043518 8.090872 10.268006 9.869397 16 Ag 6.693500 9.931493 6.790401 8.822189 9.302928 11 12 13 14 15 11 H 0.000000 12 Ag 3.141860 0.000000 13 Ag 5.325093 2.708051 0.000000 14 Ag 5.306060 2.867038 2.731847 0.000000 15 Ag 7.597253 5.627565 4.775018 2.822705 0.000000 16 Ag 7.381684 5.286477 5.444319 2.849105 2.660223 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3194380 0.1033230 0.0841958 Leave Link 202 at Fri May 30 20:15:27 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1122.7628982694 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 30 20:15:28 2008, MaxMem= 62914560 cpu: 0.7 (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= 3240 NPrTT= 20363 LenC2= 3047 LenP2D= 13192. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1025 NPtTot= 182168 NUsed= 186814 NTot= 186830 NSgBfM= 184 184 184 184. Leave Link 302 at Fri May 30 20:15:40 2008, MaxMem= 62914560 cpu: 10.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 30 20:15:41 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 7488.15943584541 Leave Link 401 at Fri May 30 20:16:09 2008, MaxMem= 62914560 cpu: 27.9 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186814 LGW= 186813. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.054438613401 Grad=6.859D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770544386134D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770575431154D+02 DE=-3.10D-03 ILin= 3 X=4.243D-01 Y=-9.770585432373D+02 DE=-4.10D-03 ILin= 4 X=6.000D-01 Y=-9.770596716930D+02 DE=-5.23D-03 ILin= 5 X=8.485D-01 Y=-9.770606955228D+02 DE=-6.26D-03 ILin= 6 X=1.200D+00 Y=-9.770609989393D+02 DE=-6.56D-03 ILin= 7 X=1.697D+00 Y=-9.770591384071D+02 DE=-4.70D-03 An expanding polynomial of degree 7 produced 1.1038 Iteration 2 EE= -977.061049191323 Delta-E= -0.006610577922 Grad=6.849D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=9.80D-05 Max=2.28D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.68D-05 Max=2.12D-03 LinEq1: Iter= 2 NonCon= 1 RMS=4.64D-05 Max=9.92D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.33D-05 Max=8.96D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.22D-05 Max=5.59D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.32D-05 Max=4.10D-04 LinEq1: Iter= 6 NonCon= 1 RMS=4.51D-06 Max=7.95D-05 LinEq1: Iter= 7 NonCon= 1 RMS=3.07D-06 Max=6.98D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.54D-06 Max=5.50D-05 LinEq1: Iter= 9 NonCon= 1 RMS=6.39D-07 Max=1.17D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.96D-07 Max=5.48D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.58D-07 Max=2.83D-06 LinEq1: Iter= 12 NonCon= 1 RMS=7.00D-08 Max=1.55D-06 LinEq1: Iter= 13 NonCon= 1 RMS=3.03D-08 Max=5.35D-07 LinEq1: Iter= 14 NonCon= 1 RMS=9.68D-09 Max=1.68D-07 LinEq1: Iter= 15 NonCon= 1 RMS=7.09D-09 Max=3.00D-07 LinEq1: Iter= 16 NonCon= 0 RMS=2.91D-09 Max=4.32D-08 Linear equations converged to 1.201D-08 1.201D-07 after 16 iterations. Angle between quadratic step and gradient= 39.73 degrees. ILin= 1 X=0.000D+00 Y=-9.770610491913D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770610929339D+02 DE=-4.37D-05 ILin= 3 X=1.414D+00 Y=-9.770610854463D+02 DE=-3.63D-05 An expanding polynomial of degree 3 produced 1.0003 Iteration 3 EE= -977.061092933885 Delta-E= -0.000043742562 Grad=1.095D-05 QCNR: CnvC1=1.09D-10 CnvC2=1.09D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.05D-07 Max=2.12D-06 LinEq1: Iter= 1 NonCon= 1 RMS=7.84D-08 Max=1.80D-06 LinEq1: Iter= 2 NonCon= 1 RMS=4.25D-08 Max=1.51D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.49D-08 Max=5.67D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.76D-08 Max=3.74D-07 LinEq1: Iter= 5 NonCon= 1 RMS=8.41D-09 Max=2.53D-07 LinEq1: Iter= 6 NonCon= 1 RMS=5.57D-09 Max=1.71D-07 LinEq1: Iter= 7 NonCon= 1 RMS=3.07D-09 Max=7.95D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-09 Max=4.84D-08 LinEq1: Iter= 9 NonCon= 1 RMS=6.14D-10 Max=1.67D-08 LinEq1: Iter= 10 NonCon= 1 RMS=3.52D-10 Max=6.88D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.70D-10 Max=5.98D-09 LinEq1: Iter= 12 NonCon= 1 RMS=6.92D-11 Max=2.06D-09 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-11 Max=6.59D-10 Linear equations converged to 1.095D-10 1.095D-09 after 13 iterations. Angle between quadratic step and gradient= 60.43 degrees. ILin= 1 X=0.000D+00 Y=-9.770610929339D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770610929339D+02 DE=-6.34D-11 Iteration 4 EE= -977.061092933948 Delta-E= -0.000000000063 Grad=1.833D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.061092934 a.u. after 4 cycles Convg = 0.1833D-06 41 Fock formations. S**2 = 0.0000 -V/T = 2.8908 Leave Link 508 at Fri May 30 20:37:59 2008, MaxMem= 62914560 cpu: 1304.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3047 LenP2D= 13192. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 30 20:38:16 2008, MaxMem= 62914560 cpu: 16.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 30 20:38:17 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 30 20:39:59 2008, MaxMem= 62914560 cpu: 100.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.82327083D+00-7.92518640D-02 3.30962196D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038349 -0.000022649 -0.000063129 2 6 0.000056366 -0.000119631 -0.000150611 3 6 0.000066088 0.000173573 0.000079289 4 6 -0.000122053 0.000008585 -0.000105982 5 6 0.000169118 -0.000175884 -0.000054239 6 7 -0.000365963 0.000730217 0.000033981 7 1 0.000018253 -0.000038886 0.000027406 8 1 -0.000015856 -0.000044162 0.000001257 9 1 0.000054839 0.000036336 0.000094300 10 1 0.000005467 -0.000081666 -0.000032582 11 1 -0.000034353 -0.000065008 0.000024163 12 47 -0.000700402 -0.001142644 -0.000075455 13 47 0.001223682 0.000860189 -0.000450657 14 47 -0.000255256 0.000823804 0.000382484 15 47 -0.000655098 -0.000994135 -0.000185864 16 47 0.000593516 0.000051960 0.000475639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223682 RMS 0.000409300 Leave Link 716 at Fri May 30 20:39:59 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000828661 RMS 0.000250002 Search for a local minimum. Step number 3 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.23D+00 RLast= 4.53D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00118 0.00369 0.00756 0.01560 0.01987 Eigenvalues --- 0.02001 0.02015 0.02032 0.02062 0.02109 Eigenvalues --- 0.02123 0.02160 0.02719 0.06247 0.06807 Eigenvalues --- 0.08486 0.08879 0.09995 0.10752 0.12528 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.22000 0.22012 0.23152 0.23534 0.24575 Eigenvalues --- 0.25567 0.35272 0.35365 0.35387 0.35399 Eigenvalues --- 0.35509 0.41128 0.41913 0.44533 0.45259 Eigenvalues --- 0.50266 0.516761000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.24823793D-04. Quartic linear search produced a step of 0.45813. Iteration 1 RMS(Cart)= 0.06762840 RMS(Int)= 0.00544491 Iteration 2 RMS(Cart)= 0.00555805 RMS(Int)= 0.00256311 Iteration 3 RMS(Cart)= 0.00019674 RMS(Int)= 0.00256182 Iteration 4 RMS(Cart)= 0.00000299 RMS(Int)= 0.00256182 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00256182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65076 0.00009 -0.00005 -0.00010 -0.00015 2.65061 R2 2.57778 -0.00007 -0.00003 -0.00010 -0.00012 2.57765 R3 2.05031 -0.00002 -0.00002 -0.00003 -0.00005 2.05026 R4 2.66059 -0.00007 0.00016 -0.00037 -0.00022 2.66038 R5 2.05006 0.00011 -0.00014 0.00007 -0.00006 2.05000 R6 2.65974 0.00016 -0.00022 0.00028 0.00006 2.65979 R7 2.05215 0.00003 -0.00002 -0.00002 -0.00005 2.05210 R8 2.65154 -0.00002 0.00011 -0.00023 -0.00012 2.65142 R9 2.05014 0.00007 -0.00007 0.00001 -0.00006 2.05008 R10 2.57662 0.00025 -0.00019 0.00033 0.00013 2.57675 R11 2.05020 0.00003 -0.00005 0.00002 -0.00002 2.05018 R12 4.24224 -0.00028 0.00035 -0.00259 -0.00216 4.24008 R13 5.11747 -0.00073 0.02103 -0.00417 0.02026 5.13773 R14 5.41792 -0.00043 0.00803 0.00043 0.00717 5.42509 R15 5.16244 0.00053 -0.02176 0.00491 -0.02513 5.13731 R16 9.02348 0.00071 0.02448 0.05937 0.09077 9.11425 R17 5.33414 0.00008 -0.03601 -0.00122 -0.04251 5.29163 R18 5.38403 -0.00025 -0.00801 0.00118 -0.00510 5.37893 R19 5.02709 0.00083 -0.00167 0.00539 0.00119 5.02828 A1 2.13145 0.00004 -0.00025 0.00017 -0.00008 2.13137 A2 2.11178 0.00002 0.00023 -0.00004 0.00019 2.11197 A3 2.03995 -0.00005 0.00002 -0.00012 -0.00011 2.03984 A4 2.07615 0.00004 0.00004 0.00000 0.00005 2.07619 A5 2.08981 -0.00001 -0.00005 0.00001 -0.00004 2.08976 A6 2.11723 -0.00002 0.00001 -0.00001 0.00000 2.11723 A7 2.07603 -0.00003 0.00010 -0.00004 0.00005 2.07608 A8 2.10344 0.00001 -0.00009 -0.00008 -0.00018 2.10326 A9 2.10371 0.00002 0.00000 0.00013 0.00013 2.10384 A10 2.07661 0.00001 -0.00011 0.00011 0.00000 2.07661 A11 2.11686 0.00001 -0.00003 0.00009 0.00006 2.11691 A12 2.08972 -0.00002 0.00014 -0.00019 -0.00005 2.08966 A13 2.13109 -0.00001 -0.00004 -0.00013 -0.00017 2.13092 A14 2.11232 -0.00001 -0.00019 -0.00001 -0.00020 2.11212 A15 2.03978 0.00001 0.00023 0.00014 0.00037 2.04015 A16 2.07505 -0.00005 0.00027 -0.00011 0.00014 2.07520 A17 2.10723 0.00000 0.00335 0.00086 0.00418 2.11142 A18 2.10070 0.00005 -0.00370 -0.00070 -0.00442 2.09628 A19 2.81864 -0.00056 0.00205 -0.00295 -0.00059 2.81806 A20 2.43280 0.00033 0.00767 0.00325 0.01179 2.44459 A21 1.63019 -0.00026 -0.01709 -0.01388 -0.03584 1.59435 A22 2.84564 -0.00070 -0.01671 -0.01202 -0.03826 2.80737 A23 2.69803 0.00068 0.00393 0.00400 0.00709 2.70512 A24 1.56147 0.00001 -0.01025 -0.00994 -0.02279 1.53868 A25 2.40298 -0.00009 -0.01837 -0.01064 -0.03779 2.36520 A26 2.67017 0.00066 0.00389 0.00421 0.00324 2.67341 D1 0.00055 -0.00001 0.00014 -0.00165 -0.00150 -0.00095 D2 3.13893 0.00002 -0.00048 0.00248 0.00199 3.14092 D3 -3.13715 -0.00002 -0.00029 -0.00373 -0.00400 -3.14115 D4 0.00122 0.00001 -0.00091 0.00040 -0.00051 0.00071 D5 -0.00118 0.00002 -0.00005 0.00263 0.00257 0.00140 D6 -3.12173 0.00000 0.00718 -0.00001 0.00721 -3.11451 D7 3.13668 0.00003 0.00036 0.00463 0.00498 -3.14153 D8 0.01613 0.00000 0.00759 0.00199 0.00962 0.02575 D9 0.00009 0.00000 -0.00020 -0.00021 -0.00042 -0.00033 D10 3.13901 0.00004 -0.00096 0.00425 0.00329 -3.14088 D11 -3.13823 -0.00003 0.00043 -0.00441 -0.00397 3.14098 D12 0.00069 0.00001 -0.00032 0.00006 -0.00026 0.00043 D13 -0.00009 0.00001 0.00018 0.00102 0.00119 0.00110 D14 3.13854 0.00004 -0.00053 0.00374 0.00321 -3.14143 D15 -3.13902 -0.00003 0.00094 -0.00345 -0.00251 -3.14153 D16 -0.00038 0.00000 0.00023 -0.00073 -0.00050 -0.00088 D17 -0.00055 0.00000 -0.00009 -0.00004 -0.00012 -0.00067 D18 3.13786 0.00004 -0.00095 0.00377 0.00284 3.14070 D19 -3.13923 -0.00003 0.00060 -0.00272 -0.00211 -3.14134 D20 -0.00082 0.00001 -0.00025 0.00110 0.00085 0.00003 D21 0.00117 -0.00002 0.00003 -0.00177 -0.00174 -0.00057 D22 3.12180 0.00001 -0.00716 0.00088 -0.00624 3.11557 D23 -3.13736 -0.00006 0.00085 -0.00543 -0.00459 3.14123 D24 -0.01673 -0.00003 -0.00633 -0.00278 -0.00908 -0.02581 D25 1.81132 -0.00024 -0.07425 -0.05263 -0.12510 1.68622 D26 -1.60407 0.00006 -0.04896 -0.02546 -0.07621 -1.68028 D27 -1.30892 -0.00027 -0.06692 -0.05532 -0.12046 -1.42938 D28 1.55887 0.00004 -0.04163 -0.02815 -0.07157 1.48730 D29 2.76179 -0.00006 0.00453 0.01395 0.01977 2.78156 D30 -1.59992 0.00048 0.15125 0.07428 0.21596 -1.38396 D31 0.74680 0.00002 0.04162 0.02219 0.06236 0.80916 Item Value Threshold Converged? Maximum Force 0.000829 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.242992 0.001800 NO RMS Displacement 0.069073 0.001200 NO Predicted change in Energy=-1.263029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 30 20:40:03 2008, MaxMem= 62914560 cpu: 3.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.534878 1.444716 0.560303 2 6 0 5.893659 1.296492 0.875179 3 6 0 6.618123 0.241538 0.288533 4 6 0 5.955751 -0.631180 -0.595033 5 6 0 4.594823 -0.421789 -0.864547 6 7 0 3.892790 0.600154 -0.297034 7 1 0 7.671077 0.102974 0.515081 8 1 0 3.945101 2.246052 0.992905 9 1 0 6.365742 1.991132 1.561787 10 1 0 6.477093 -1.456560 -1.068171 11 1 0 4.052118 -1.073766 -1.540876 12 47 0 1.730519 0.903499 -0.813751 13 47 0 -0.522769 1.670030 -2.127845 14 47 0 -0.871063 -0.023147 -0.029670 15 47 0 -3.144178 -1.642207 0.200059 16 47 0 -1.976778 -0.854915 2.457818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402641 0.000000 3 C 2.421035 1.407811 0.000000 4 C 2.768217 2.425138 1.407502 0.000000 5 C 2.348964 2.768774 2.421433 1.403070 0.000000 6 N 1.364034 2.421248 2.810504 2.420907 1.363558 7 H 3.411460 2.171029 1.085926 2.171100 3.412050 8 H 1.084952 2.170806 3.414566 3.852625 3.315063 9 H 2.157221 1.084812 2.178520 3.420012 3.852977 10 H 3.852470 3.419985 2.178089 1.084855 2.157580 11 H 3.315232 3.853144 3.414842 2.171248 1.084907 12 Ag 3.169443 4.509840 5.053899 4.500629 3.156455 13 Ag 5.732077 7.094240 7.672797 7.043884 5.671101 14 Ag 5.632663 6.951379 7.500615 6.877116 5.543632 15 Ag 8.284127 9.527551 9.942778 9.190378 7.906639 16 Ag 7.161741 8.311262 8.931984 8.502644 7.376425 6 7 8 9 10 6 N 0.000000 7 H 3.896430 0.000000 8 H 2.091808 4.324811 0.000000 9 H 3.391979 2.522822 2.499622 0.000000 10 H 3.391658 2.522782 4.936431 4.337702 0.000000 11 H 2.091539 4.325337 4.177642 4.936899 2.500097 12 Ag 2.243754 6.139777 3.157662 5.320847 5.307030 13 Ag 4.898333 8.750990 5.480215 7.821002 7.739285 14 Ag 4.811890 8.560421 5.421288 7.678633 7.558343 15 Ag 7.402311 10.959682 8.124348 10.271028 9.706272 16 Ag 6.645169 9.888017 6.843290 8.860050 9.179461 11 12 13 14 15 11 H 0.000000 12 Ag 3.134982 0.000000 13 Ag 5.366800 2.718772 0.000000 14 Ag 5.255974 2.870834 2.718547 0.000000 15 Ag 7.425675 5.592057 4.823052 2.800210 0.000000 16 Ag 7.237751 5.247784 5.433028 2.846408 2.660851 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3128892 0.1041936 0.0850669 Leave Link 202 at Fri May 30 20:40:05 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.9978934910 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 30 20:40:06 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3049 LenP2D= 13196. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1025 NPtTot= 182168 NUsed= 186814 NTot= 186830 NSgBfM= 184 184 184 184. Leave Link 302 at Fri May 30 20:40:17 2008, MaxMem= 62914560 cpu: 11.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 30 20:40:18 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 7486.72391371573 Leave Link 401 at Fri May 30 20:40:46 2008, MaxMem= 62914560 cpu: 28.0 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186814 LGW= 186813. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.057771415262 Grad=4.936D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770577714153D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770593999046D+02 DE=-1.63D-03 ILin= 3 X=4.243D-01 Y=-9.770599248842D+02 DE=-2.15D-03 ILin= 4 X=6.000D-01 Y=-9.770605177196D+02 DE=-2.75D-03 ILin= 5 X=8.485D-01 Y=-9.770610568667D+02 DE=-3.29D-03 ILin= 6 X=1.200D+00 Y=-9.770612207197D+02 DE=-3.45D-03 ILin= 7 X=1.697D+00 Y=-9.770602550057D+02 DE=-2.48D-03 An expanding polynomial of degree 7 produced 1.1064 Iteration 2 EE= -977.061245606359 Delta-E= -0.003474191097 Grad=4.395D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=6.48D-05 Max=1.60D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.11D-05 Max=1.49D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.94D-05 Max=6.50D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.02D-05 Max=5.55D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.43D-05 Max=3.62D-04 LinEq1: Iter= 5 NonCon= 1 RMS=7.69D-06 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.92D-06 Max=5.40D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.98D-06 Max=5.76D-05 LinEq1: Iter= 8 NonCon= 1 RMS=9.58D-07 Max=3.22D-05 LinEq1: Iter= 9 NonCon= 1 RMS=4.09D-07 Max=8.66D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.89D-07 Max=3.51D-06 LinEq1: Iter= 11 NonCon= 1 RMS=8.13D-08 Max=1.63D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.59D-08 Max=7.95D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.74D-08 Max=4.13D-07 LinEq1: Iter= 14 NonCon= 0 RMS=5.33D-09 Max=1.05D-07 Linear equations converged to 1.201D-08 1.201D-07 after 14 iterations. Angle between quadratic step and gradient= 38.51 degrees. ILin= 1 X=0.000D+00 Y=-9.770612456064D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770612655936D+02 DE=-2.00D-05 ILin= 3 X=1.414D+00 Y=-9.770612621682D+02 DE=-1.66D-05 An expanding polynomial of degree 3 produced 1.0002 Iteration 3 EE= -977.061265593594 Delta-E= -0.000019987235 Grad=1.007D-05 QCNR: CnvC1=1.01D-10 CnvC2=1.01D-09 LinEq1: Iter= 0 NonCon= 1 RMS=4.78D-08 Max=1.12D-06 LinEq1: Iter= 1 NonCon= 1 RMS=3.57D-08 Max=8.63D-07 LinEq1: Iter= 2 NonCon= 1 RMS=2.06D-08 Max=7.30D-07 LinEq1: Iter= 3 NonCon= 1 RMS=1.12D-08 Max=2.76D-07 LinEq1: Iter= 4 NonCon= 1 RMS=8.03D-09 Max=1.20D-07 LinEq1: Iter= 5 NonCon= 1 RMS=3.52D-09 Max=9.78D-08 LinEq1: Iter= 6 NonCon= 1 RMS=2.26D-09 Max=7.26D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.30D-09 Max=4.18D-08 LinEq1: Iter= 8 NonCon= 1 RMS=6.66D-10 Max=2.09D-08 LinEq1: Iter= 9 NonCon= 1 RMS=2.71D-10 Max=7.36D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.47D-10 Max=3.04D-09 LinEq1: Iter= 11 NonCon= 1 RMS=7.47D-11 Max=2.55D-09 LinEq1: Iter= 12 NonCon= 0 RMS=2.94D-11 Max=9.78D-10 Linear equations converged to 1.007D-10 1.007D-09 after 12 iterations. Angle between quadratic step and gradient= 66.28 degrees. ILin= 1 X=0.000D+00 Y=-9.770612655936D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770612655936D+02 DE=-2.07D-11 Iteration 4 EE= -977.061265593614 Delta-E= -0.000000000020 Grad=1.797D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.061265594 a.u. after 4 cycles Convg = 0.1797D-06 38 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Fri May 30 21:01:00 2008, MaxMem= 62914560 cpu: 1208.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3049 LenP2D= 13196. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 30 21:01:18 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 30 21:01:19 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 30 21:03:00 2008, MaxMem= 62914560 cpu: 100.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.87328710D+00-1.09052947D-01 3.28302899D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238550 0.000044433 -0.000072909 2 6 0.000039203 -0.000221346 0.000022718 3 6 0.000059729 0.000040977 0.000189583 4 6 -0.000117086 -0.000022093 -0.000071979 5 6 0.000316847 -0.000185846 0.000073362 6 7 -0.000420048 0.000425403 -0.000103854 7 1 0.000064641 0.000015088 -0.000071457 8 1 0.000007393 0.000050578 -0.000106938 9 1 0.000082358 0.000112246 0.000027151 10 1 0.000045529 -0.000057979 -0.000082159 11 1 -0.000011431 0.000044086 -0.000096867 12 47 -0.001562980 -0.000670070 -0.000310398 13 47 0.001908944 0.001213099 -0.000805598 14 47 0.001021242 0.000839673 0.000948026 15 47 -0.001576255 -0.001711618 -0.000148362 16 47 0.000380466 0.000083368 0.000609682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908944 RMS 0.000614257 Leave Link 716 at Fri May 30 21:03:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001350113 RMS 0.000335052 Search for a local minimum. Step number 4 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.37D+00 RLast= 3.29D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00097 0.00352 0.00826 0.01551 0.01987 Eigenvalues --- 0.02001 0.02016 0.02032 0.02062 0.02109 Eigenvalues --- 0.02120 0.02185 0.03247 0.06264 0.06713 Eigenvalues --- 0.08255 0.08818 0.09866 0.10143 0.12229 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16022 Eigenvalues --- 0.21999 0.22012 0.22639 0.23512 0.24599 Eigenvalues --- 0.25493 0.35272 0.35364 0.35387 0.35399 Eigenvalues --- 0.35488 0.41129 0.41913 0.44516 0.45263 Eigenvalues --- 0.50254 0.516411000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.81844947D-04. Quartic linear search produced a step of 0.40808. Iteration 1 RMS(Cart)= 0.05815910 RMS(Int)= 0.00285945 Iteration 2 RMS(Cart)= 0.00284136 RMS(Int)= 0.00165752 Iteration 3 RMS(Cart)= 0.00003862 RMS(Int)= 0.00165744 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00165744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65061 0.00019 -0.00006 0.00013 0.00006 2.65067 R2 2.57765 -0.00009 -0.00005 -0.00014 -0.00019 2.57746 R3 2.05026 -0.00001 -0.00002 0.00001 -0.00001 2.05025 R4 2.66038 0.00001 -0.00009 -0.00019 -0.00028 2.66010 R5 2.05000 0.00013 -0.00003 0.00005 0.00002 2.05002 R6 2.65979 0.00014 0.00002 0.00019 0.00021 2.66001 R7 2.05210 0.00005 -0.00002 0.00001 -0.00001 2.05209 R8 2.65142 0.00001 -0.00005 -0.00020 -0.00025 2.65117 R9 2.05008 0.00010 -0.00002 0.00004 0.00002 2.05010 R10 2.57675 0.00030 0.00005 0.00042 0.00048 2.57723 R11 2.05018 0.00004 -0.00001 0.00001 0.00000 2.05018 R12 4.24008 -0.00026 -0.00088 -0.00248 -0.00330 4.23678 R13 5.13773 -0.00113 0.00827 -0.00632 0.00351 5.14125 R14 5.42509 -0.00078 0.00293 -0.00253 -0.00010 5.42499 R15 5.13731 0.00076 -0.01026 0.00983 -0.00501 5.13230 R16 9.11425 0.00135 0.03704 0.09958 0.14047 9.25472 R17 5.29163 0.00072 -0.01735 0.00817 -0.01201 5.27962 R18 5.37893 -0.00004 -0.00208 0.00347 0.00270 5.38163 R19 5.02828 0.00080 0.00048 0.00564 0.00418 5.03246 A1 2.13137 0.00002 -0.00003 0.00008 0.00005 2.13142 A2 2.11197 0.00003 0.00008 0.00001 0.00009 2.11206 A3 2.03984 -0.00005 -0.00004 -0.00009 -0.00013 2.03971 A4 2.07619 0.00005 0.00002 0.00010 0.00012 2.07632 A5 2.08976 -0.00002 -0.00002 -0.00007 -0.00009 2.08967 A6 2.11723 -0.00003 0.00000 -0.00003 -0.00003 2.11720 A7 2.07608 -0.00004 0.00002 -0.00008 -0.00006 2.07602 A8 2.10326 0.00004 -0.00007 0.00012 0.00004 2.10331 A9 2.10384 0.00000 0.00005 -0.00003 0.00002 2.10386 A10 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A11 2.11691 0.00001 0.00002 0.00003 0.00005 2.11697 A12 2.08966 0.00000 -0.00002 -0.00004 -0.00006 2.08961 A13 2.13092 0.00005 -0.00007 0.00011 0.00005 2.13097 A14 2.11212 -0.00001 -0.00008 0.00000 -0.00008 2.11204 A15 2.04015 -0.00003 0.00015 -0.00012 0.00003 2.04018 A16 2.07520 -0.00007 0.00006 -0.00021 -0.00015 2.07504 A17 2.11142 -0.00030 0.00171 0.00026 0.00196 2.11338 A18 2.09628 0.00037 -0.00180 -0.00009 -0.00190 2.09438 A19 2.81806 -0.00077 -0.00024 -0.00515 -0.00514 2.81292 A20 2.44459 0.00040 0.00481 0.00381 0.00890 2.45349 A21 1.59435 -0.00033 -0.01463 -0.02127 -0.03865 1.55569 A22 2.80737 -0.00088 -0.01561 -0.01792 -0.03901 2.76837 A23 2.70512 0.00058 0.00289 0.00408 0.00457 2.70969 A24 1.53868 -0.00004 -0.00930 -0.01610 -0.02702 1.51166 A25 2.36520 0.00019 -0.01542 -0.01779 -0.03957 2.32563 A26 2.67341 0.00057 0.00132 0.00227 -0.00003 2.67338 D1 -0.00095 0.00003 -0.00061 0.00084 0.00023 -0.00072 D2 3.14092 -0.00004 0.00081 -0.00054 0.00028 3.14120 D3 -3.14115 0.00006 -0.00163 0.00074 -0.00089 3.14114 D4 0.00071 0.00000 -0.00021 -0.00063 -0.00084 -0.00012 D5 0.00140 -0.00004 0.00105 -0.00146 -0.00041 0.00099 D6 -3.11451 -0.00004 0.00294 0.00057 0.00352 -3.11100 D7 -3.14153 -0.00008 0.00203 -0.00136 0.00066 -3.14086 D8 0.02575 -0.00008 0.00392 0.00066 0.00459 0.03034 D9 -0.00033 0.00001 -0.00017 0.00051 0.00034 0.00001 D10 -3.14088 -0.00006 0.00134 -0.00197 -0.00063 -3.14151 D11 3.14098 0.00007 -0.00162 0.00190 0.00028 3.14127 D12 0.00043 0.00000 -0.00011 -0.00057 -0.00068 -0.00025 D13 0.00110 -0.00003 0.00049 -0.00119 -0.00070 0.00040 D14 -3.14143 -0.00005 0.00131 -0.00193 -0.00062 3.14114 D15 -3.14153 0.00004 -0.00103 0.00129 0.00026 -3.14127 D16 -0.00088 0.00002 -0.00020 0.00055 0.00034 -0.00053 D17 -0.00067 0.00001 -0.00005 0.00058 0.00053 -0.00014 D18 3.14070 -0.00003 0.00116 -0.00055 0.00061 3.14131 D19 -3.14134 0.00003 -0.00086 0.00132 0.00046 -3.14089 D20 0.00003 -0.00001 0.00035 0.00018 0.00053 0.00056 D21 -0.00057 0.00002 -0.00071 0.00073 0.00002 -0.00055 D22 3.11557 0.00001 -0.00255 -0.00127 -0.00380 3.11176 D23 3.14123 0.00007 -0.00187 0.00183 -0.00005 3.14118 D24 -0.02581 0.00005 -0.00371 -0.00017 -0.00387 -0.02969 D25 1.68622 -0.00014 -0.05105 -0.06379 -0.11350 1.57272 D26 -1.68028 0.00004 -0.03110 -0.03126 -0.06369 -1.74397 D27 -1.42938 -0.00013 -0.04916 -0.06174 -0.10956 -1.53894 D28 1.48730 0.00005 -0.02921 -0.02921 -0.05975 1.42755 D29 2.78156 -0.00024 0.00807 0.01940 0.02875 2.81031 D30 -1.38396 -0.00018 0.08813 0.09079 0.17232 -1.21164 D31 0.80916 0.00027 0.02545 0.02551 0.04875 0.85791 Item Value Threshold Converged? Maximum Force 0.001350 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.222132 0.001800 NO RMS Displacement 0.058704 0.001200 NO Predicted change in Energy=-1.261403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 30 21:03:04 2008, MaxMem= 62914560 cpu: 2.8 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.545059 1.470486 0.543023 2 6 0 5.904297 1.310305 0.850126 3 6 0 6.607570 0.228797 0.286862 4 6 0 5.924309 -0.657659 -0.566793 5 6 0 4.564302 -0.435416 -0.829893 6 7 0 3.882555 0.612416 -0.284693 7 1 0 7.660476 0.080904 0.507634 8 1 0 3.971043 2.291853 0.958919 9 1 0 6.392866 2.016387 1.513145 10 1 0 6.429051 -1.503311 -1.021812 11 1 0 4.005826 -1.097701 -1.482967 12 47 0 1.724033 0.934270 -0.798301 13 47 0 -0.517926 1.787577 -2.081777 14 47 0 -0.891674 0.002744 -0.069124 15 47 0 -3.059175 -1.744350 0.165873 16 47 0 -1.925725 -0.904279 2.424515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402675 0.000000 3 C 2.421025 1.407665 0.000000 4 C 2.768217 2.425066 1.407615 0.000000 5 C 2.348986 2.768681 2.421418 1.402937 0.000000 6 N 1.363932 2.421220 2.810614 2.421040 1.363809 7 H 3.411453 2.170920 1.085921 2.171208 3.412017 8 H 1.084946 2.170885 3.414547 3.852618 3.315087 9 H 2.157205 1.084825 2.178381 3.419972 3.852897 10 H 3.852479 3.419935 2.178232 1.084865 2.157433 11 H 3.315266 3.853052 3.414815 2.171080 1.084906 12 Ag 3.169363 4.509248 5.052148 4.497794 3.153437 13 Ag 5.711738 7.075931 7.668960 7.055264 5.686648 14 Ag 5.664544 6.981401 7.511092 6.865962 5.526159 15 Ag 8.264489 9.494364 9.866808 9.078584 7.798863 16 Ag 7.144968 8.288083 8.869642 8.404272 7.275401 6 7 8 9 10 6 N 0.000000 7 H 3.896534 0.000000 8 H 2.091628 4.324797 0.000000 9 H 3.391905 2.522693 2.499655 0.000000 10 H 3.391796 2.522964 4.936432 4.337693 0.000000 11 H 2.091783 4.325282 4.177689 4.936819 2.499840 12 Ag 2.242008 6.138001 3.159098 5.320880 5.303673 13 Ag 4.896402 8.746660 5.445271 7.793258 7.759765 14 Ag 4.817825 8.571933 5.472012 7.721584 7.534509 15 Ag 7.344723 10.879305 8.145171 10.261548 9.565308 16 Ag 6.586067 9.825491 6.865501 8.863399 9.057498 11 12 13 14 15 11 H 0.000000 12 Ag 3.131174 0.000000 13 Ag 5.398865 2.720630 0.000000 14 Ag 5.214925 2.870779 2.715897 0.000000 15 Ag 7.283616 5.566302 4.897385 2.793853 0.000000 16 Ag 7.105570 5.204570 5.434580 2.847838 2.663061 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3056680 0.1051588 0.0858051 Leave Link 202 at Fri May 30 21:03:06 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.7496595999 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 30 21:03:07 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3052 LenP2D= 13209. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1024 NPtTot= 182168 NUsed= 186809 NTot= 186825 NSgBfM= 184 184 184 184. Leave Link 302 at Fri May 30 21:03:18 2008, MaxMem= 62914560 cpu: 10.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 30 21:03:20 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 7486.21955940848 Leave Link 401 at Fri May 30 21:03:49 2008, MaxMem= 62914560 cpu: 28.0 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186809 LGW= 186808. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.059141537263 Grad=3.980D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770591415373D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770602199893D+02 DE=-1.08D-03 ILin= 3 X=4.243D-01 Y=-9.770605678163D+02 DE=-1.43D-03 ILin= 4 X=6.000D-01 Y=-9.770609608239D+02 DE=-1.82D-03 ILin= 5 X=8.485D-01 Y=-9.770613188157D+02 DE=-2.18D-03 ILin= 6 X=1.200D+00 Y=-9.770614294474D+02 DE=-2.29D-03 ILin= 7 X=1.697D+00 Y=-9.770607945620D+02 DE=-1.65D-03 An expanding polynomial of degree 7 produced 1.1081 Iteration 2 EE= -977.061445276868 Delta-E= -0.002303739605 Grad=3.313D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.92D-05 Max=1.30D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.05D-05 Max=1.06D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.06D-05 Max=4.89D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.59D-05 Max=4.28D-04 LinEq1: Iter= 4 NonCon= 1 RMS=9.42D-06 Max=2.87D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.19D-06 Max=1.62D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.34D-06 Max=3.60D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.44D-06 Max=4.61D-05 LinEq1: Iter= 8 NonCon= 1 RMS=7.35D-07 Max=2.30D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.86D-07 Max=8.08D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.46D-07 Max=3.57D-06 LinEq1: Iter= 11 NonCon= 1 RMS=5.94D-08 Max=1.32D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.01D-08 Max=5.75D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.58D-08 Max=3.57D-07 LinEq1: Iter= 14 NonCon= 1 RMS=4.79D-09 Max=1.29D-07 LinEq1: Iter= 15 NonCon= 0 RMS=2.45D-09 Max=3.98D-08 Linear equations converged to 1.201D-08 1.201D-07 after 15 iterations. Angle between quadratic step and gradient= 38.36 degrees. ILin= 1 X=0.000D+00 Y=-9.770614452769D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770614572723D+02 DE=-1.20D-05 ILin= 3 X=1.414D+00 Y=-9.770614552152D+02 DE=-9.94D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.770614452810D+02 DE=-4.13D-09 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.770614171829D+02 DE= 2.81D-05 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.770613493515D+02 DE= 9.59D-05 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.770611972444D+02 DE= 2.48D-04 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.770608698044D+02 DE= 5.75D-04 An expanding polynomial of degree 8 produced 1.0001 Iteration 3 EE= -977.061457272272 Delta-E= -0.000011995404 Grad=1.185D-05 QCNR: CnvC1=1.18D-10 CnvC2=1.18D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.10D-08 Max=6.69D-07 LinEq1: Iter= 1 NonCon= 1 RMS=2.26D-08 Max=5.23D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.31D-08 Max=4.46D-07 LinEq1: Iter= 3 NonCon= 1 RMS=6.85D-09 Max=1.65D-07 LinEq1: Iter= 4 NonCon= 1 RMS=4.99D-09 Max=6.97D-08 LinEq1: Iter= 5 NonCon= 1 RMS=2.04D-09 Max=4.86D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.14D-09 Max=3.55D-08 LinEq1: Iter= 7 NonCon= 1 RMS=6.91D-10 Max=2.46D-08 LinEq1: Iter= 8 NonCon= 1 RMS=4.14D-10 Max=9.92D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.73D-10 Max=5.10D-09 LinEq1: Iter= 10 NonCon= 1 RMS=8.13D-11 Max=1.86D-09 LinEq1: Iter= 11 NonCon= 1 RMS=4.09D-11 Max=1.19D-09 LinEq1: Iter= 12 NonCon= 0 RMS=1.86D-11 Max=5.24D-10 Linear equations converged to 1.185D-10 1.185D-09 after 12 iterations. Angle between quadratic step and gradient= 62.97 degrees. ILin= 1 X=0.000D+00 Y=-9.770614572723D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770614572723D+02 DE=-1.75D-11 Iteration 4 EE= -977.061457272289 Delta-E= -0.000000000017 Grad=1.610D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.061457272 a.u. after 4 cycles Convg = 0.1610D-06 44 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Fri May 30 21:27:20 2008, MaxMem= 62914560 cpu: 1405.7 (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= 3240 NPrTT= 20363 LenC2= 3052 LenP2D= 13209. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 30 21:27:38 2008, MaxMem= 62914560 cpu: 17.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 30 21:27:38 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 30 21:29:20 2008, MaxMem= 62914560 cpu: 101.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.92464441D+00-1.31604703D-01 3.28196868D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343730 0.000052013 0.000034847 2 6 0.000026269 -0.000158232 0.000086431 3 6 0.000081614 0.000012560 0.000047048 4 6 -0.000059179 -0.000034157 -0.000008651 5 6 0.000279134 -0.000081911 0.000133880 6 7 -0.000191960 0.000144909 -0.000300920 7 1 0.000059462 -0.000006125 -0.000049938 8 1 0.000018533 0.000074546 -0.000129133 9 1 0.000072525 0.000108632 0.000013992 10 1 0.000049762 -0.000059980 -0.000058668 11 1 -0.000007791 0.000059565 -0.000113292 12 47 -0.001825897 -0.000359407 -0.000319624 13 47 0.001882833 0.001229962 -0.000806010 14 47 0.001460489 0.000837778 0.001156683 15 47 -0.001695936 -0.001923619 -0.000015056 16 47 0.000193871 0.000103466 0.000328410 ------------------------------------------------------------------- Cartesian Forces: Max 0.001923619 RMS 0.000656225 Leave Link 716 at Fri May 30 21:29:21 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001455878 RMS 0.000342913 Search for a local minimum. Step number 5 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.52D+00 RLast= 3.01D-01 DXMaxT set to 9.04D-01 Eigenvalues --- 0.00065 0.00342 0.00915 0.01542 0.01988 Eigenvalues --- 0.02001 0.02016 0.02032 0.02065 0.02105 Eigenvalues --- 0.02115 0.02178 0.02586 0.06146 0.06456 Eigenvalues --- 0.07967 0.08776 0.09282 0.10104 0.11383 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16019 Eigenvalues --- 0.21775 0.22003 0.22031 0.23499 0.24590 Eigenvalues --- 0.25032 0.35272 0.35364 0.35387 0.35399 Eigenvalues --- 0.35467 0.41132 0.41911 0.44519 0.45250 Eigenvalues --- 0.50241 0.516051000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.72046907D-04. Quartic linear search produced a step of 1.28812. Iteration 1 RMS(Cart)= 0.08656149 RMS(Int)= 0.01453715 Iteration 2 RMS(Cart)= 0.02244283 RMS(Int)= 0.00420528 Iteration 3 RMS(Cart)= 0.00069795 RMS(Int)= 0.00417873 Iteration 4 RMS(Cart)= 0.00001665 RMS(Int)= 0.00417873 Iteration 5 RMS(Cart)= 0.00000045 RMS(Int)= 0.00417873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65067 0.00020 0.00008 0.00036 0.00044 2.65111 R2 2.57746 -0.00005 -0.00025 -0.00008 -0.00033 2.57713 R3 2.05025 0.00000 -0.00002 0.00004 0.00002 2.05027 R4 2.66010 0.00009 -0.00035 0.00000 -0.00036 2.65974 R5 2.05002 0.00012 0.00003 0.00021 0.00024 2.05026 R6 2.66001 0.00009 0.00027 0.00026 0.00053 2.66054 R7 2.05209 0.00005 -0.00001 0.00008 0.00007 2.05216 R8 2.65117 0.00005 -0.00032 -0.00012 -0.00045 2.65072 R9 2.05010 0.00009 0.00003 0.00016 0.00018 2.05028 R10 2.57723 0.00021 0.00061 0.00046 0.00107 2.57830 R11 2.05018 0.00003 0.00000 0.00007 0.00006 2.05024 R12 4.23678 -0.00010 -0.00425 -0.00117 -0.00528 4.23151 R13 5.14125 -0.00111 0.00452 -0.02481 -0.01869 5.12256 R14 5.42499 -0.00086 -0.00013 -0.01300 -0.01319 5.41179 R15 5.13230 0.00071 -0.00645 0.03032 0.01651 5.14881 R16 9.25472 0.00146 0.18094 0.12871 0.31573 9.57045 R17 5.27962 0.00098 -0.01547 0.04357 0.02444 5.30406 R18 5.38163 -0.00008 0.00348 0.00599 0.01329 5.39492 R19 5.03246 0.00052 0.00538 0.00738 0.00680 5.03925 A1 2.13142 0.00001 0.00006 0.00015 0.00021 2.13163 A2 2.11206 0.00003 0.00011 -0.00011 0.00001 2.11206 A3 2.03971 -0.00003 -0.00017 -0.00005 -0.00022 2.03949 A4 2.07632 0.00003 0.00016 0.00006 0.00022 2.07653 A5 2.08967 -0.00002 -0.00012 -0.00009 -0.00021 2.08946 A6 2.11720 -0.00002 -0.00004 0.00003 -0.00001 2.11719 A7 2.07602 -0.00004 -0.00008 -0.00014 -0.00021 2.07580 A8 2.10331 0.00004 0.00006 0.00026 0.00032 2.10363 A9 2.10386 -0.00001 0.00002 -0.00013 -0.00010 2.10375 A10 2.07661 -0.00001 0.00000 0.00003 0.00003 2.07664 A11 2.11697 0.00000 0.00007 -0.00005 0.00002 2.11699 A12 2.08961 0.00001 -0.00007 0.00002 -0.00005 2.08955 A13 2.13097 0.00006 0.00006 0.00022 0.00028 2.13124 A14 2.11204 -0.00001 -0.00010 0.00016 0.00005 2.11209 A15 2.04018 -0.00005 0.00004 -0.00037 -0.00033 2.03985 A16 2.07504 -0.00005 -0.00020 -0.00032 -0.00052 2.07452 A17 2.11338 -0.00048 0.00253 -0.00337 -0.00084 2.11254 A18 2.09438 0.00053 -0.00245 0.00382 0.00136 2.09574 A19 2.81292 -0.00078 -0.00662 -0.00943 -0.01551 2.79741 A20 2.45349 0.00042 0.01147 -0.00030 0.01105 2.46454 A21 1.55569 -0.00030 -0.04979 -0.01775 -0.07270 1.48299 A22 2.76837 -0.00075 -0.05025 -0.00988 -0.07189 2.69648 A23 2.70969 0.00040 0.00589 0.00104 -0.00604 2.70365 A24 1.51166 -0.00010 -0.03481 -0.01742 -0.05578 1.45588 A25 2.32563 0.00033 -0.05097 -0.00849 -0.07562 2.25001 A26 2.67338 0.00038 -0.00003 -0.00176 -0.01147 2.66191 D1 -0.00072 0.00001 0.00029 -0.00064 -0.00035 -0.00107 D2 3.14120 -0.00005 0.00036 -0.00132 -0.00096 3.14024 D3 3.14114 0.00008 -0.00115 0.00215 0.00100 -3.14104 D4 -0.00012 0.00001 -0.00108 0.00147 0.00039 0.00027 D5 0.00099 -0.00003 -0.00053 0.00072 0.00020 0.00119 D6 -3.11100 -0.00004 0.00453 -0.00428 0.00026 -3.11074 D7 -3.14086 -0.00009 0.00086 -0.00196 -0.00110 3.14122 D8 0.03034 -0.00010 0.00591 -0.00696 -0.00104 0.02929 D9 0.00001 0.00000 0.00043 -0.00038 0.00006 0.00006 D10 -3.14151 -0.00004 -0.00081 0.00102 0.00021 -3.14130 D11 3.14127 0.00007 0.00037 0.00031 0.00068 -3.14124 D12 -0.00025 0.00002 -0.00087 0.00170 0.00083 0.00058 D13 0.00040 0.00000 -0.00090 0.00127 0.00037 0.00077 D14 3.14114 -0.00003 -0.00080 0.00072 -0.00007 3.14106 D15 -3.14127 0.00004 0.00034 -0.00012 0.00021 -3.14105 D16 -0.00053 0.00001 0.00044 -0.00067 -0.00023 -0.00076 D17 -0.00014 -0.00001 0.00069 -0.00123 -0.00054 -0.00067 D18 3.14131 -0.00005 0.00078 -0.00114 -0.00035 3.14095 D19 -3.14089 0.00002 0.00059 -0.00069 -0.00010 -3.14099 D20 0.00056 -0.00002 0.00068 -0.00060 0.00008 0.00064 D21 -0.00055 0.00002 0.00003 0.00023 0.00025 -0.00030 D22 3.11176 0.00002 -0.00490 0.00505 0.00016 3.11192 D23 3.14118 0.00007 -0.00006 0.00014 0.00008 3.14126 D24 -0.02969 0.00006 -0.00499 0.00497 -0.00002 -0.02970 D25 1.57272 -0.00005 -0.14621 -0.02916 -0.17154 1.40118 D26 -1.74397 0.00000 -0.08204 -0.01042 -0.09630 -1.84027 D27 -1.53894 -0.00006 -0.14113 -0.03415 -0.17145 -1.71039 D28 1.42755 -0.00001 -0.07696 -0.01541 -0.09620 1.33135 D29 2.81031 -0.00030 0.03704 0.01404 0.05522 2.86553 D30 -1.21164 -0.00055 0.22197 0.04878 0.25305 -0.95859 D31 0.85791 0.00037 0.06279 0.01206 0.06594 0.92385 Item Value Threshold Converged? Maximum Force 0.001456 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.368524 0.001800 NO RMS Displacement 0.094143 0.001200 NO Predicted change in Energy=-2.757564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 30 21:29:25 2008, MaxMem= 62914560 cpu: 3.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.550726 1.504702 0.513160 2 6 0 5.908595 1.324730 0.816399 3 6 0 6.582079 0.206001 0.291184 4 6 0 5.871291 -0.697043 -0.522120 5 6 0 4.515038 -0.453170 -0.784178 6 7 0 3.861634 0.631175 -0.275472 7 1 0 7.633042 0.041954 0.509979 8 1 0 3.999595 2.355494 0.899865 9 1 0 6.418883 2.045061 1.447151 10 1 0 6.352548 -1.571540 -0.947310 11 1 0 3.936041 -1.127006 -1.406915 12 47 0 1.709835 0.985132 -0.783967 13 47 0 -0.491313 1.982591 -2.012032 14 47 0 -0.918687 0.045409 -0.144335 15 47 0 -2.909742 -1.912467 0.139361 16 47 0 -1.802678 -0.968001 2.373965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402909 0.000000 3 C 2.421218 1.407476 0.000000 4 C 2.768280 2.424993 1.407896 0.000000 5 C 2.348961 2.768533 2.421480 1.402701 0.000000 6 N 1.363758 2.421415 2.811174 2.421512 1.364377 7 H 3.411790 2.170973 1.085958 2.171430 3.412028 8 H 1.084958 2.171110 3.414680 3.852696 3.315158 9 H 2.157392 1.084951 2.178310 3.420090 3.852870 10 H 3.852635 3.419963 2.178579 1.084961 2.157268 11 H 3.315179 3.852935 3.414962 2.170927 1.084940 12 Ag 3.165936 4.506227 5.049927 4.496220 3.152440 13 Ag 5.659251 7.027917 7.648134 7.062790 5.701238 14 Ag 5.698799 7.012236 7.515116 6.840889 5.493938 15 Ag 8.214338 9.418115 9.726543 8.889396 7.622981 16 Ag 7.067007 8.194289 8.718969 8.206737 7.081841 6 7 8 9 10 6 N 0.000000 7 H 3.897132 0.000000 8 H 2.091345 4.325091 0.000000 9 H 3.392054 2.522877 2.499769 0.000000 10 H 3.392341 2.523236 4.936602 4.337931 0.000000 11 H 2.092105 4.325363 4.177688 4.936822 2.499670 12 Ag 2.239216 6.135818 3.155341 5.317562 5.302644 13 Ag 4.877511 8.725351 5.365301 7.727914 7.784851 14 Ag 4.817861 8.576724 5.533203 7.769902 7.492006 15 Ag 7.245256 10.728812 8.156764 10.217416 9.332047 16 Ag 6.454557 9.670949 6.847259 8.805203 8.826259 11 12 13 14 15 11 H 0.000000 12 Ag 3.131323 0.000000 13 Ag 5.444008 2.710742 0.000000 14 Ag 5.151413 2.863798 2.724632 0.000000 15 Ag 7.062058 5.530742 5.064462 2.806789 0.000000 16 Ag 6.874099 5.111263 5.446342 2.854869 2.666658 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2921818 0.1073223 0.0870500 Leave Link 202 at Fri May 30 21:29:27 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1125.9189310636 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 30 21:29:27 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3059 LenP2D= 13243. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1023 NPtTot= 182168 NUsed= 186805 NTot= 186821 NSgBfM= 184 184 184 184. Leave Link 302 at Fri May 30 21:29:39 2008, MaxMem= 62914560 cpu: 11.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 30 21:29:40 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 7485.97793226983 Leave Link 401 at Fri May 30 21:30:08 2008, MaxMem= 62914560 cpu: 28.0 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186805 LGW= 186804. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.056744694897 Grad=5.811D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770567446949D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770590985687D+02 DE=-2.35D-03 ILin= 3 X=4.243D-01 Y=-9.770598575882D+02 DE=-3.11D-03 ILin= 4 X=6.000D-01 Y=-9.770607149763D+02 DE=-3.97D-03 ILin= 5 X=8.485D-01 Y=-9.770614953896D+02 DE=-4.75D-03 ILin= 6 X=1.200D+00 Y=-9.770617346928D+02 DE=-4.99D-03 ILin= 7 X=1.697D+00 Y=-9.770603441559D+02 DE=-3.60D-03 An expanding polynomial of degree 7 produced 1.1073 Iteration 2 EE= -977.061769907591 Delta-E= -0.005025212694 Grad=5.222D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=7.46D-05 Max=1.95D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.52D-05 Max=2.11D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.51D-05 Max=9.47D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.90D-05 Max=6.91D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.24D-05 Max=4.05D-04 LinEq1: Iter= 5 NonCon= 1 RMS=8.18D-06 Max=2.94D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.63D-06 Max=8.08D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.57D-06 Max=8.26D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.11D-06 Max=4.25D-05 LinEq1: Iter= 9 NonCon= 1 RMS=4.47D-07 Max=1.46D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.40D-07 Max=5.78D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-07 Max=2.32D-06 LinEq1: Iter= 12 NonCon= 1 RMS=4.46D-08 Max=9.74D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.38D-08 Max=4.90D-07 LinEq1: Iter= 14 NonCon= 1 RMS=8.23D-09 Max=1.59D-07 LinEq1: Iter= 15 NonCon= 0 RMS=4.99D-09 Max=8.86D-08 Linear equations converged to 1.201D-08 1.201D-07 after 15 iterations. Angle between quadratic step and gradient= 41.30 degrees. ILin= 1 X=0.000D+00 Y=-9.770617699076D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770617975083D+02 DE=-2.76D-05 ILin= 3 X=1.414D+00 Y=-9.770617927773D+02 DE=-2.29D-05 An expanding polynomial of degree 3 produced 1.0001 Iteration 3 EE= -977.061797508260 Delta-E= -0.000027600669 Grad=1.030D-05 QCNR: CnvC1=1.03D-10 CnvC2=1.03D-09 LinEq1: Iter= 0 NonCon= 1 RMS=8.03D-08 Max=1.80D-06 LinEq1: Iter= 1 NonCon= 1 RMS=5.99D-08 Max=1.36D-06 LinEq1: Iter= 2 NonCon= 1 RMS=3.32D-08 Max=1.07D-06 LinEq1: Iter= 3 NonCon= 1 RMS=1.82D-08 Max=3.74D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.19D-08 Max=1.57D-07 LinEq1: Iter= 5 NonCon= 1 RMS=5.70D-09 Max=1.19D-07 LinEq1: Iter= 6 NonCon= 1 RMS=2.97D-09 Max=1.08D-07 LinEq1: Iter= 7 NonCon= 1 RMS=1.74D-09 Max=5.35D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-09 Max=2.64D-08 LinEq1: Iter= 9 NonCon= 1 RMS=4.85D-10 Max=1.71D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.37D-10 Max=6.06D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-10 Max=3.07D-09 LinEq1: Iter= 12 NonCon= 1 RMS=5.13D-11 Max=1.80D-09 LinEq1: Iter= 13 NonCon= 0 RMS=2.75D-11 Max=6.83D-10 Linear equations converged to 1.030D-10 1.030D-09 after 13 iterations. Angle between quadratic step and gradient= 67.32 degrees. ILin= 1 X=0.000D+00 Y=-9.770617975083D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770617975083D+02 DE=-3.43D-11 Iteration 4 EE= -977.061797508294 Delta-E= -0.000000000035 Grad=1.781D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.061797508 a.u. after 4 cycles Convg = 0.1781D-06 40 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Fri May 30 21:51:36 2008, MaxMem= 62914560 cpu: 1282.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3059 LenP2D= 13243. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 30 21:51:54 2008, MaxMem= 62914560 cpu: 16.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 30 21:51:54 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 30 21:53:37 2008, MaxMem= 62914560 cpu: 101.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.02342374D+00-1.61508007D-01 3.34533686D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228525 0.000182938 0.000018177 2 6 -0.000031955 0.000019009 0.000132533 3 6 0.000005396 -0.000184092 -0.000042924 4 6 0.000104533 0.000021882 0.000043947 5 6 -0.000018501 0.000139517 0.000250581 6 7 0.000333920 -0.000394690 -0.000411231 7 1 0.000033652 0.000017270 -0.000055746 8 1 0.000025525 0.000049511 -0.000063922 9 1 0.000020785 0.000039125 -0.000022117 10 1 0.000031067 -0.000006695 -0.000023069 11 1 0.000020971 0.000077576 -0.000115858 12 47 -0.001251665 -0.000205947 -0.000077375 13 47 0.000845722 0.000932317 -0.000641725 14 47 0.001124902 0.000534370 0.001340513 15 47 -0.001022768 -0.001408099 0.000130719 16 47 0.000006942 0.000186007 -0.000462503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001408099 RMS 0.000477894 Leave Link 716 at Fri May 30 21:53:37 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000906948 RMS 0.000260680 Search for a local minimum. Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.23D+00 RLast= 5.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00094 0.00347 0.01062 0.01531 0.01988 Eigenvalues --- 0.02001 0.02016 0.02033 0.02065 0.02090 Eigenvalues --- 0.02113 0.02139 0.02576 0.06020 0.06381 Eigenvalues --- 0.07991 0.08622 0.08954 0.10132 0.10296 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16019 Eigenvalues --- 0.19428 0.22001 0.22020 0.23500 0.24696 Eigenvalues --- 0.24928 0.35271 0.35364 0.35387 0.35399 Eigenvalues --- 0.35470 0.41130 0.41911 0.44531 0.45244 Eigenvalues --- 0.50250 0.516391000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.31351241D-05. Quartic linear search produced a step of 0.53070. Iteration 1 RMS(Cart)= 0.05463386 RMS(Int)= 0.00268783 Iteration 2 RMS(Cart)= 0.00211739 RMS(Int)= 0.00225618 Iteration 3 RMS(Cart)= 0.00002987 RMS(Int)= 0.00225615 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00225615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65111 0.00007 0.00023 0.00000 0.00023 2.65134 R2 2.57713 0.00005 -0.00017 0.00020 0.00002 2.57715 R3 2.05027 0.00000 0.00001 0.00003 0.00005 2.05032 R4 2.65974 0.00014 -0.00019 0.00027 0.00009 2.65983 R5 2.05026 0.00002 0.00013 -0.00006 0.00007 2.05033 R6 2.66054 -0.00007 0.00028 -0.00025 0.00004 2.66058 R7 2.05216 0.00002 0.00004 0.00000 0.00004 2.05220 R8 2.65072 0.00012 -0.00024 0.00021 -0.00003 2.65070 R9 2.05028 0.00003 0.00010 -0.00003 0.00007 2.05035 R10 2.57830 -0.00013 0.00057 -0.00052 0.00005 2.57834 R11 2.05024 0.00001 0.00003 -0.00002 0.00001 2.05025 R12 4.23151 0.00023 -0.00280 0.00364 0.00091 4.23241 R13 5.12256 -0.00034 -0.00992 -0.00767 -0.01751 5.10505 R14 5.41179 -0.00059 -0.00700 -0.00814 -0.01477 5.39703 R15 5.14881 0.00048 0.00876 0.01716 0.02404 5.17285 R16 9.57045 0.00088 0.16756 0.03541 0.20434 9.77479 R17 5.30406 0.00091 0.01297 0.02773 0.04064 5.34470 R18 5.39492 -0.00047 0.00705 -0.00746 0.00171 5.39663 R19 5.03925 -0.00001 0.00361 0.00078 0.00089 5.04014 A1 2.13163 -0.00002 0.00011 -0.00002 0.00009 2.13172 A2 2.11206 0.00001 0.00000 -0.00019 -0.00019 2.11188 A3 2.03949 0.00001 -0.00012 0.00021 0.00009 2.03959 A4 2.07653 -0.00002 0.00012 -0.00012 -0.00001 2.07652 A5 2.08946 0.00000 -0.00011 0.00000 -0.00011 2.08935 A6 2.11719 0.00001 0.00000 0.00012 0.00012 2.11731 A7 2.07580 -0.00001 -0.00011 0.00002 -0.00009 2.07571 A8 2.10363 0.00002 0.00017 0.00001 0.00018 2.10380 A9 2.10375 0.00000 -0.00006 -0.00003 -0.00009 2.10366 A10 2.07664 0.00000 0.00002 0.00001 0.00003 2.07667 A11 2.11699 -0.00002 0.00001 -0.00015 -0.00014 2.11685 A12 2.08955 0.00002 -0.00003 0.00014 0.00011 2.08966 A13 2.13124 0.00003 0.00015 0.00002 0.00017 2.13141 A14 2.11209 -0.00001 0.00003 0.00010 0.00012 2.11222 A15 2.03985 -0.00002 -0.00018 -0.00012 -0.00030 2.03955 A16 2.07452 0.00002 -0.00028 0.00008 -0.00019 2.07433 A17 2.11254 -0.00055 -0.00045 -0.00346 -0.00391 2.10863 A18 2.09574 0.00053 0.00072 0.00343 0.00415 2.09989 A19 2.79741 -0.00063 -0.00823 -0.00441 -0.01250 2.78491 A20 2.46454 0.00042 0.00587 -0.00109 0.00449 2.46903 A21 1.48299 -0.00018 -0.03858 -0.00137 -0.04232 1.44067 A22 2.69648 -0.00042 -0.03815 0.00194 -0.04261 2.65387 A23 2.70365 0.00011 -0.00321 -0.00200 -0.01468 2.68897 A24 1.45588 -0.00014 -0.02960 -0.00518 -0.03645 1.41943 A25 2.25001 0.00048 -0.04013 0.00857 -0.03996 2.21004 A26 2.66191 0.00011 -0.00609 -0.00216 -0.01279 2.64912 D1 -0.00107 0.00002 -0.00019 0.00098 0.00080 -0.00027 D2 3.14024 -0.00003 -0.00051 -0.00040 -0.00091 3.13933 D3 -3.14104 0.00004 0.00053 0.00107 0.00160 -3.13944 D4 0.00027 0.00000 0.00021 -0.00032 -0.00011 0.00016 D5 0.00119 -0.00003 0.00011 -0.00193 -0.00183 -0.00064 D6 -3.11074 -0.00004 0.00014 -0.00387 -0.00373 -3.11447 D7 3.14122 -0.00006 -0.00058 -0.00202 -0.00260 3.13862 D8 0.02929 -0.00007 -0.00055 -0.00395 -0.00450 0.02479 D9 0.00006 0.00001 0.00003 0.00071 0.00074 0.00080 D10 -3.14130 -0.00005 0.00011 -0.00210 -0.00199 3.13989 D11 -3.14124 0.00005 0.00036 0.00212 0.00248 -3.13876 D12 0.00058 0.00000 0.00044 -0.00070 -0.00026 0.00033 D13 0.00077 -0.00002 0.00020 -0.00140 -0.00121 -0.00044 D14 3.14106 -0.00004 -0.00004 -0.00208 -0.00212 3.13894 D15 -3.14105 0.00004 0.00011 0.00141 0.00152 -3.13953 D16 -0.00076 0.00001 -0.00012 0.00074 0.00062 -0.00014 D17 -0.00067 0.00000 -0.00028 0.00047 0.00018 -0.00049 D18 3.14095 -0.00006 -0.00019 -0.00221 -0.00240 3.13855 D19 -3.14099 0.00002 -0.00005 0.00113 0.00108 -3.13991 D20 0.00064 -0.00003 0.00004 -0.00155 -0.00151 -0.00087 D21 -0.00030 0.00002 0.00013 0.00120 0.00133 0.00103 D22 3.11192 0.00002 0.00008 0.00299 0.00308 3.11500 D23 3.14126 0.00008 0.00004 0.00377 0.00381 -3.13811 D24 -0.02970 0.00007 -0.00001 0.00557 0.00556 -0.02414 D25 1.40118 0.00000 -0.09104 -0.00656 -0.09550 1.30568 D26 -1.84027 -0.00006 -0.05110 -0.00885 -0.06205 -1.90232 D27 -1.71039 0.00000 -0.09099 -0.00846 -0.09735 -1.80774 D28 1.33135 -0.00006 -0.05106 -0.01075 -0.06390 1.26745 D29 2.86553 -0.00030 0.02930 -0.00241 0.02902 2.89455 D30 -0.95859 -0.00073 0.13429 -0.00910 0.11595 -0.84264 D31 0.92385 0.00046 0.03499 0.00232 0.03216 0.95601 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.219005 0.001800 NO RMS Displacement 0.055799 0.001200 NO Predicted change in Energy=-1.003308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 30 21:53:41 2008, MaxMem= 62914560 cpu: 2.8 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.553309 1.524147 0.491414 2 6 0 5.909665 1.333035 0.795173 3 6 0 6.566070 0.192393 0.295989 4 6 0 5.840474 -0.720144 -0.493323 5 6 0 4.486724 -0.464403 -0.756932 6 7 0 3.849437 0.640493 -0.272516 7 1 0 7.615868 0.020123 0.514149 8 1 0 4.015675 2.392633 0.857294 9 1 0 6.432130 2.062598 1.405059 10 1 0 6.308896 -1.610479 -0.899648 11 1 0 3.897124 -1.143846 -1.363428 12 47 0 1.698860 1.015558 -0.773104 13 47 0 -0.471956 2.098484 -1.961722 14 47 0 -0.930073 0.067236 -0.184851 15 47 0 -2.826855 -2.007981 0.123255 16 47 0 -1.728461 -1.006824 2.337929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403031 0.000000 3 C 2.421357 1.407521 0.000000 4 C 2.768274 2.424984 1.407916 0.000000 5 C 2.348858 2.768496 2.421509 1.402688 0.000000 6 N 1.363770 2.421593 2.811421 2.421635 1.364401 7 H 3.412019 2.171138 1.085977 2.171409 3.412031 8 H 1.084982 2.171130 3.414767 3.852718 3.315157 9 H 2.157463 1.084986 2.178450 3.420170 3.852862 10 H 3.852664 3.419953 2.178540 1.084996 2.157352 11 H 3.314997 3.852897 3.415036 2.170994 1.084946 12 Ag 3.163155 4.504571 5.050772 4.499323 3.156379 13 Ag 5.621479 6.993673 7.633102 7.067364 5.710378 14 Ag 5.713791 7.024579 7.512592 6.823154 5.472806 15 Ag 8.190133 9.377667 9.648758 8.784149 7.526340 16 Ag 7.019691 8.136093 8.625943 8.086220 6.964260 6 7 8 9 10 6 N 0.000000 7 H 3.897397 0.000000 8 H 2.091435 4.325267 0.000000 9 H 3.392189 2.523224 2.499645 0.000000 10 H 3.392508 2.523066 4.936660 4.338013 0.000000 11 H 2.091944 4.325410 4.177600 4.936806 2.499896 12 Ag 2.239697 6.136684 3.149947 5.314559 5.307025 13 Ag 4.863496 8.709903 5.307750 7.681335 7.801561 14 Ag 4.814564 8.574610 5.563629 7.791747 7.465142 15 Ag 7.193325 10.645021 8.168502 10.195167 9.201428 16 Ag 6.375032 9.575870 6.836935 8.768514 8.685932 11 12 13 14 15 11 H 0.000000 12 Ag 3.137495 0.000000 13 Ag 5.473529 2.701478 0.000000 14 Ag 5.114450 2.855984 2.737355 0.000000 15 Ag 6.940378 5.516098 5.172595 2.828292 0.000000 16 Ag 6.735431 5.051246 5.450573 2.855775 2.667127 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2850428 0.1086143 0.0876842 Leave Link 202 at Fri May 30 21:53:43 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1126.4063032963 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 30 21:53:43 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3062 LenP2D= 13253. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1023 NPtTot= 182772 NUsed= 187409 NTot= 187425 NSgBfM= 184 184 184 184. Leave Link 302 at Fri May 30 21:53:55 2008, MaxMem= 62914560 cpu: 11.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 30 21:53:56 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 7486.15295102353 Leave Link 401 at Fri May 30 21:54:26 2008, MaxMem= 62914560 cpu: 28.2 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 187409 LGW= 187408. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.060080154183 Grad=3.497D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770600801542D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770609344019D+02 DE=-8.54D-04 ILin= 3 X=4.243D-01 Y=-9.770612099191D+02 DE=-1.13D-03 ILin= 4 X=6.000D-01 Y=-9.770615212361D+02 DE=-1.44D-03 ILin= 5 X=8.485D-01 Y=-9.770618048618D+02 DE=-1.72D-03 ILin= 6 X=1.200D+00 Y=-9.770618926986D+02 DE=-1.81D-03 ILin= 7 X=1.697D+00 Y=-9.770613904446D+02 DE=-1.31D-03 An expanding polynomial of degree 7 produced 1.1084 Iteration 2 EE= -977.061905166871 Delta-E= -0.001825012688 Grad=3.293D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.09D-05 Max=7.73D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.49D-05 Max=9.81D-04 LinEq1: Iter= 2 NonCon= 1 RMS=2.20D-05 Max=4.87D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.75D-05 Max=4.36D-04 LinEq1: Iter= 4 NonCon= 1 RMS=9.38D-06 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 1 RMS=3.52D-06 Max=1.17D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.18D-06 Max=7.48D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.23D-06 Max=3.83D-05 LinEq1: Iter= 8 NonCon= 1 RMS=6.98D-07 Max=1.68D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.44D-07 Max=7.52D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.34D-07 Max=3.39D-06 LinEq1: Iter= 11 NonCon= 1 RMS=7.05D-08 Max=2.03D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.43D-08 Max=3.72D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.27D-08 Max=2.44D-07 LinEq1: Iter= 14 NonCon= 0 RMS=4.43D-09 Max=8.96D-08 Linear equations converged to 1.201D-08 1.201D-07 after 14 iterations. Angle between quadratic step and gradient= 41.61 degrees. ILin= 1 X=0.000D+00 Y=-9.770619051669D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770619153809D+02 DE=-1.02D-05 ILin= 3 X=1.414D+00 Y=-9.770619136287D+02 DE=-8.46D-06 An expanding polynomial of degree 3 produced 1.0000 Iteration 3 EE= -977.061915380879 Delta-E= -0.000010214007 Grad=1.236D-05 QCNR: CnvC1=1.24D-10 CnvC2=1.24D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.92D-08 Max=5.78D-07 LinEq1: Iter= 1 NonCon= 1 RMS=2.12D-08 Max=4.93D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.25D-08 Max=3.94D-07 LinEq1: Iter= 3 NonCon= 1 RMS=7.37D-09 Max=1.62D-07 LinEq1: Iter= 4 NonCon= 1 RMS=4.84D-09 Max=8.19D-08 LinEq1: Iter= 5 NonCon= 1 RMS=2.04D-09 Max=5.02D-08 LinEq1: Iter= 6 NonCon= 1 RMS=9.96D-10 Max=3.93D-08 LinEq1: Iter= 7 NonCon= 1 RMS=5.56D-10 Max=1.66D-08 LinEq1: Iter= 8 NonCon= 1 RMS=3.99D-10 Max=1.48D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.46D-10 Max=5.95D-09 LinEq1: Iter= 10 NonCon= 1 RMS=8.40D-11 Max=2.40D-09 LinEq1: Iter= 11 NonCon= 0 RMS=2.79D-11 Max=7.50D-10 Linear equations converged to 1.236D-10 1.236D-09 after 11 iterations. Angle between quadratic step and gradient= 62.18 degrees. ILin= 1 X=0.000D+00 Y=-9.770619153809D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770619153809D+02 DE=-1.91D-11 Iteration 4 EE= -977.061915380898 Delta-E= -0.000000000019 Grad=1.469D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.061915381 a.u. after 4 cycles Convg = 0.1469D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Fri May 30 22:14:19 2008, MaxMem= 62914560 cpu: 1188.3 (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= 3240 NPrTT= 20363 LenC2= 3062 LenP2D= 13253. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 30 22:14:36 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 30 22:14:37 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 30 22:16:20 2008, MaxMem= 62914560 cpu: 101.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.07457938D+00-1.74855543D-01 3.30952307D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104546 0.000128594 0.000101778 2 6 -0.000057027 0.000067987 0.000030150 3 6 0.000012921 -0.000082525 -0.000155403 4 6 0.000123346 0.000003420 0.000067440 5 6 -0.000120390 0.000228979 0.000138734 6 7 0.000405513 -0.000339986 -0.000402841 7 1 -0.000001323 -0.000009112 0.000018704 8 1 0.000007585 0.000002965 -0.000005825 9 1 0.000005272 -0.000006806 0.000003956 10 1 0.000001930 -0.000007394 0.000002128 11 1 0.000009694 0.000003073 -0.000019824 12 47 -0.000367841 -0.000372820 0.000110094 13 47 -0.000059103 0.000570070 -0.000403259 14 47 0.000477403 0.000144847 0.001194116 15 47 -0.000279383 -0.000585086 0.000025476 16 47 -0.000054051 0.000253793 -0.000705424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194116 RMS 0.000291028 Leave Link 716 at Fri May 30 22:16:20 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000631576 RMS 0.000193125 Search for a local minimum. Step number 7 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.17D+00 RLast= 3.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00108 0.00378 0.01127 0.01531 0.01989 Eigenvalues --- 0.02003 0.02016 0.02034 0.02065 0.02102 Eigenvalues --- 0.02113 0.02143 0.02850 0.06050 0.06146 Eigenvalues --- 0.07940 0.08442 0.08781 0.09615 0.10125 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16019 Eigenvalues --- 0.18321 0.22000 0.22019 0.23499 0.24562 Eigenvalues --- 0.24896 0.35271 0.35364 0.35387 0.35399 Eigenvalues --- 0.35470 0.41129 0.41911 0.44514 0.45243 Eigenvalues --- 0.50247 0.516231000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.66065742D-05. Quartic linear search produced a step of 0.22244. Iteration 1 RMS(Cart)= 0.01769624 RMS(Int)= 0.00022238 Iteration 2 RMS(Cart)= 0.00018543 RMS(Int)= 0.00016774 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65134 -0.00002 0.00005 -0.00010 -0.00005 2.65130 R2 2.57715 0.00007 0.00000 0.00017 0.00017 2.57732 R3 2.05032 0.00000 0.00001 -0.00001 0.00001 2.05032 R4 2.65983 0.00008 0.00002 0.00020 0.00022 2.66005 R5 2.05033 0.00000 0.00001 -0.00002 -0.00001 2.05032 R6 2.66058 -0.00007 0.00001 -0.00018 -0.00017 2.66040 R7 2.05220 0.00000 0.00001 0.00000 0.00001 2.05221 R8 2.65070 0.00011 -0.00001 0.00025 0.00025 2.65094 R9 2.05035 0.00001 0.00001 -0.00001 0.00001 2.05035 R10 2.57834 -0.00020 0.00001 -0.00049 -0.00048 2.57786 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 4.23241 0.00023 0.00020 0.00267 0.00287 4.23529 R13 5.10505 0.00031 -0.00389 0.00358 -0.00033 5.10472 R14 5.39703 -0.00028 -0.00328 -0.00328 -0.00652 5.39051 R15 5.17285 0.00025 0.00535 0.00593 0.01120 5.18405 R16 9.77479 0.00023 0.04545 -0.00060 0.04490 9.81968 R17 5.34470 0.00047 0.00904 0.00862 0.01771 5.36241 R18 5.39663 -0.00063 0.00038 -0.01137 -0.01084 5.38579 R19 5.04014 -0.00017 0.00020 0.00003 -0.00003 5.04011 A1 2.13172 -0.00002 0.00002 -0.00010 -0.00008 2.13164 A2 2.11188 0.00001 -0.00004 0.00001 -0.00003 2.11185 A3 2.03959 0.00001 0.00002 0.00009 0.00011 2.03969 A4 2.07652 -0.00002 0.00000 -0.00005 -0.00005 2.07647 A5 2.08935 0.00001 -0.00002 0.00006 0.00003 2.08939 A6 2.11731 0.00000 0.00003 0.00000 0.00002 2.11733 A7 2.07571 0.00000 -0.00002 0.00005 0.00003 2.07574 A8 2.10380 -0.00001 0.00004 -0.00009 -0.00005 2.10375 A9 2.10366 0.00001 -0.00002 0.00005 0.00003 2.10370 A10 2.07667 -0.00001 0.00001 -0.00004 -0.00003 2.07664 A11 2.11685 0.00000 -0.00003 -0.00002 -0.00005 2.11680 A12 2.08966 0.00001 0.00002 0.00005 0.00008 2.08974 A13 2.13141 0.00001 0.00004 -0.00003 0.00001 2.13142 A14 2.11222 -0.00002 0.00003 -0.00007 -0.00005 2.11217 A15 2.03955 0.00001 -0.00007 0.00011 0.00004 2.03959 A16 2.07433 0.00004 -0.00004 0.00018 0.00013 2.07446 A17 2.10863 -0.00040 -0.00087 -0.00192 -0.00279 2.10584 A18 2.09989 0.00036 0.00092 0.00181 0.00273 2.10263 A19 2.78491 -0.00047 -0.00278 -0.00213 -0.00491 2.78000 A20 2.46903 0.00041 0.00100 0.00083 0.00180 2.47084 A21 1.44067 -0.00012 -0.00941 0.00091 -0.00870 1.43197 A22 2.65387 -0.00033 -0.00948 -0.00004 -0.01000 2.64387 A23 2.68897 -0.00003 -0.00327 -0.00148 -0.00552 2.68345 A24 1.41943 -0.00012 -0.00811 -0.00139 -0.00961 1.40982 A25 2.21004 0.00046 -0.00889 0.00968 0.00016 2.21020 A26 2.64912 -0.00003 -0.00284 0.00027 -0.00284 2.64629 D1 -0.00027 -0.00001 0.00018 -0.00070 -0.00052 -0.00079 D2 3.13933 0.00000 -0.00020 0.00007 -0.00014 3.13919 D3 -3.13944 0.00000 0.00036 -0.00039 -0.00003 -3.13947 D4 0.00016 0.00001 -0.00002 0.00038 0.00036 0.00052 D5 -0.00064 0.00001 -0.00041 0.00118 0.00077 0.00013 D6 -3.11447 -0.00002 -0.00083 -0.00162 -0.00245 -3.11691 D7 3.13862 0.00001 -0.00058 0.00088 0.00030 3.13892 D8 0.02479 -0.00003 -0.00100 -0.00192 -0.00292 0.02187 D9 0.00080 -0.00001 0.00016 -0.00051 -0.00035 0.00046 D10 3.13989 0.00002 -0.00044 0.00149 0.00105 3.14094 D11 -3.13876 -0.00002 0.00055 -0.00129 -0.00074 -3.13950 D12 0.00033 0.00001 -0.00006 0.00071 0.00066 0.00098 D13 -0.00044 0.00002 -0.00027 0.00120 0.00093 0.00049 D14 3.13894 0.00002 -0.00047 0.00138 0.00091 3.13985 D15 -3.13953 -0.00001 0.00034 -0.00080 -0.00047 -3.14000 D16 -0.00014 -0.00001 0.00014 -0.00063 -0.00049 -0.00063 D17 -0.00049 -0.00002 0.00004 -0.00075 -0.00070 -0.00119 D18 3.13855 -0.00001 -0.00053 0.00000 -0.00053 3.13802 D19 -3.13991 -0.00002 0.00024 -0.00092 -0.00068 -3.14059 D20 -0.00087 -0.00001 -0.00034 -0.00018 -0.00051 -0.00138 D21 0.00103 0.00000 0.00030 -0.00044 -0.00015 0.00088 D22 3.11500 0.00002 0.00068 0.00228 0.00297 3.11797 D23 -3.13811 -0.00001 0.00085 -0.00116 -0.00031 -3.13842 D24 -0.02414 0.00002 0.00124 0.00157 0.00281 -0.02133 D25 1.30568 0.00000 -0.02124 -0.00905 -0.03013 1.27555 D26 -1.90232 -0.00002 -0.01380 -0.00652 -0.02049 -1.92280 D27 -1.80774 -0.00003 -0.02165 -0.01186 -0.03335 -1.84110 D28 1.26745 -0.00005 -0.01421 -0.00934 -0.02371 1.24374 D29 2.89455 -0.00024 0.00646 -0.00103 0.00559 2.90013 D30 -0.84264 -0.00059 0.02579 -0.01634 0.00881 -0.83384 D31 0.95601 0.00057 0.00715 0.00624 0.01303 0.96903 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.065669 0.001800 NO RMS Displacement 0.017821 0.001200 NO Predicted change in Energy=-2.342649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 30 22:16:23 2008, MaxMem= 62914560 cpu: 2.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.557271 1.531162 0.481858 2 6 0 5.913770 1.338582 0.783936 3 6 0 6.565016 0.190628 0.294530 4 6 0 5.834171 -0.727544 -0.483154 5 6 0 4.480644 -0.469480 -0.746338 6 7 0 3.848604 0.642365 -0.271766 7 1 0 7.614571 0.016560 0.512458 8 1 0 4.023537 2.405109 0.840378 9 1 0 6.440235 2.072323 1.385306 10 1 0 6.298331 -1.623946 -0.880954 11 1 0 3.887196 -1.152940 -1.344512 12 47 0 1.695388 1.022774 -0.763708 13 47 0 -0.470713 2.133235 -1.934999 14 47 0 -0.930757 0.071010 -0.185374 15 47 0 -2.812689 -2.032925 0.104697 16 47 0 -1.727688 -1.023891 2.322379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403007 0.000000 3 C 2.421397 1.407636 0.000000 4 C 2.768299 2.425022 1.407823 0.000000 5 C 2.348810 2.768515 2.421519 1.402818 0.000000 6 N 1.363861 2.421598 2.811343 2.421531 1.364145 7 H 3.412044 2.171214 1.085983 2.171349 3.412082 8 H 1.084985 2.171093 3.414819 3.852746 3.315098 9 H 2.157459 1.084982 2.178564 3.420192 3.852878 10 H 3.852695 3.419988 2.178431 1.085000 2.157522 11 H 3.314971 3.852918 3.415019 2.171085 1.084947 12 Ag 3.162320 4.504407 5.052288 4.502427 3.159870 13 Ag 5.611088 6.984676 7.631907 7.074141 5.718651 14 Ag 5.718015 7.028076 7.512072 6.818403 5.467181 15 Ag 8.195198 9.379739 9.639583 8.764575 7.507418 16 Ag 7.029688 8.144935 8.623002 8.070969 6.947502 6 7 8 9 10 6 N 0.000000 7 H 3.897326 0.000000 8 H 2.091586 4.325301 0.000000 9 H 3.392229 2.523310 2.499624 0.000000 10 H 3.392409 2.522963 4.936695 4.338027 0.000000 11 H 2.091744 4.325436 4.177565 4.936825 2.500061 12 Ag 2.241218 6.138225 3.147098 5.313510 5.310929 13 Ag 4.862668 8.708742 5.289132 7.667421 7.813282 14 Ag 4.814167 8.573947 5.571824 7.797680 7.457642 15 Ag 7.188304 10.634585 8.183603 10.203412 9.173301 16 Ag 6.371893 9.572677 6.857912 8.785193 8.662470 11 12 13 14 15 11 H 0.000000 12 Ag 3.142465 0.000000 13 Ag 5.489899 2.701303 0.000000 14 Ag 5.104344 2.852536 2.743283 0.000000 15 Ag 6.911080 5.514905 5.196353 2.837666 0.000000 16 Ag 6.707433 5.042838 5.447264 2.850040 2.667112 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2841923 0.1086267 0.0877516 Leave Link 202 at Fri May 30 22:16:25 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1126.2205498914 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 30 22:16:26 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3062 LenP2D= 13246. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1023 NPtTot= 182168 NUsed= 186805 NTot= 186821 NSgBfM= 184 184 184 184. Leave Link 302 at Fri May 30 22:16:39 2008, MaxMem= 62914560 cpu: 12.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 30 22:16:40 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 7486.45951327288 Leave Link 401 at Fri May 30 22:17:09 2008, MaxMem= 62914560 cpu: 28.1 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186805 LGW= 186804. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.061702657819 Grad=1.292D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770617026578D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770618184467D+02 DE=-1.16D-04 ILin= 3 X=4.243D-01 Y=-9.770618557873D+02 DE=-1.53D-04 ILin= 4 X=6.000D-01 Y=-9.770618979741D+02 DE=-1.95D-04 ILin= 5 X=8.485D-01 Y=-9.770619363941D+02 DE=-2.34D-04 ILin= 6 X=1.200D+00 Y=-9.770619482473D+02 DE=-2.46D-04 ILin= 7 X=1.697D+00 Y=-9.770618800518D+02 DE=-1.77D-04 An expanding polynomial of degree 7 produced 1.1080 Iteration 2 EE= -977.061949953282 Delta-E= -0.000247295463 Grad=1.233D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=2.07D-05 Max=7.91D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.14D-05 Max=2.97D-04 LinEq1: Iter= 2 NonCon= 1 RMS=7.31D-06 Max=1.73D-04 LinEq1: Iter= 3 NonCon= 1 RMS=4.93D-06 Max=1.35D-04 LinEq1: Iter= 4 NonCon= 1 RMS=3.58D-06 Max=7.91D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.37D-06 Max=3.66D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.10D-07 Max=2.48D-05 LinEq1: Iter= 7 NonCon= 1 RMS=4.62D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.39D-07 Max=6.13D-06 LinEq1: Iter= 9 NonCon= 1 RMS=9.04D-08 Max=1.75D-06 LinEq1: Iter= 10 NonCon= 1 RMS=5.57D-08 Max=1.75D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.04D-08 Max=5.42D-07 LinEq1: Iter= 12 NonCon= 1 RMS=7.98D-09 Max=2.53D-07 LinEq1: Iter= 13 NonCon= 0 RMS=4.66D-09 Max=8.99D-08 Linear equations converged to 1.201D-08 1.201D-07 after 13 iterations. Angle between quadratic step and gradient= 37.95 degrees. ILin= 1 X=0.000D+00 Y=-9.770619499533D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770619516603D+02 DE=-1.71D-06 ILin= 3 X=1.414D+00 Y=-9.770619513674D+02 DE=-1.41D-06 An expanding polynomial of degree 3 produced 1.0000 Iteration 3 EE= -977.061951660326 Delta-E= -0.000001707044 Grad=1.893D-05 QCNR: CnvC1=1.89D-10 CnvC2=1.89D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.25D-08 Max=1.74D-07 LinEq1: Iter= 1 NonCon= 1 RMS=4.67D-09 Max=1.33D-07 LinEq1: Iter= 2 NonCon= 1 RMS=3.05D-09 Max=9.31D-08 LinEq1: Iter= 3 NonCon= 1 RMS=1.93D-09 Max=5.08D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.21D-09 Max=3.46D-08 LinEq1: Iter= 5 NonCon= 1 RMS=5.75D-10 Max=1.28D-08 LinEq1: Iter= 6 NonCon= 1 RMS=3.08D-10 Max=1.06D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.54D-10 Max=4.75D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.06D-10 Max=4.47D-09 LinEq1: Iter= 9 NonCon= 0 RMS=4.70D-11 Max=9.42D-10 Linear equations converged to 1.893D-10 1.893D-09 after 9 iterations. Angle between quadratic step and gradient= 40.17 degrees. ILin= 1 X=0.000D+00 Y=-9.770619516603D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770619516604D+02 DE=-3.93D-11 Iteration 4 EE= -977.061951660365 Delta-E= -0.000000000039 Grad=1.278D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.061951660 a.u. after 4 cycles Convg = 0.1278D-06 34 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Fri May 30 22:35:22 2008, MaxMem= 62914560 cpu: 1089.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3062 LenP2D= 13246. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 30 22:35:42 2008, MaxMem= 62914560 cpu: 18.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 30 22:35:42 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 30 22:37:25 2008, MaxMem= 62914560 cpu: 101.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.07327400D+00-1.80189452D-01 3.24410252D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030247 0.000112956 0.000014420 2 6 -0.000043609 0.000018234 -0.000000376 3 6 -0.000017655 -0.000065171 -0.000000726 4 6 0.000069843 0.000014092 -0.000000612 5 6 -0.000045585 0.000117308 0.000094191 6 7 0.000176306 -0.000159054 -0.000241328 7 1 0.000006625 0.000013508 -0.000017439 8 1 -0.000000861 -0.000006937 0.000001547 9 1 0.000012638 -0.000002546 -0.000001621 10 1 -0.000004126 0.000001453 -0.000017127 11 1 0.000010201 0.000002590 -0.000020880 12 47 -0.000088271 -0.000386120 0.000061992 13 47 -0.000164431 0.000276041 -0.000152256 14 47 0.000228425 0.000129127 0.000828517 15 47 0.000007107 -0.000244037 -0.000020634 16 47 -0.000116361 0.000178553 -0.000527669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828517 RMS 0.000182175 Leave Link 716 at Fri May 30 22:37:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000610508 RMS 0.000153359 Search for a local minimum. Step number 8 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Trust test= 1.55D+00 RLast= 7.93D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00107 0.00473 0.01055 0.01506 0.01879 Eigenvalues --- 0.01991 0.02012 0.02017 0.02039 0.02070 Eigenvalues --- 0.02113 0.02132 0.02296 0.04658 0.06089 Eigenvalues --- 0.07653 0.08344 0.08800 0.09200 0.10243 Eigenvalues --- 0.15998 0.16000 0.16000 0.16002 0.16020 Eigenvalues --- 0.18296 0.22000 0.22019 0.23490 0.23682 Eigenvalues --- 0.24966 0.35272 0.35364 0.35387 0.35399 Eigenvalues --- 0.35469 0.41132 0.41912 0.44508 0.45246 Eigenvalues --- 0.50243 0.515851000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.01066479D-05. Quartic linear search produced a step of 1.40137. Iteration 1 RMS(Cart)= 0.03158888 RMS(Int)= 0.00049480 Iteration 2 RMS(Cart)= 0.00055680 RMS(Int)= 0.00004680 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00004680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65130 -0.00003 -0.00006 -0.00012 -0.00019 2.65111 R2 2.57732 0.00004 0.00024 0.00011 0.00035 2.57767 R3 2.05032 0.00000 0.00001 -0.00001 0.00000 2.05032 R4 2.66005 0.00002 0.00030 0.00002 0.00033 2.66037 R5 2.05032 0.00001 -0.00001 -0.00003 -0.00003 2.05029 R6 2.66040 -0.00003 -0.00024 -0.00009 -0.00033 2.66007 R7 2.05221 0.00000 0.00001 -0.00001 0.00000 2.05221 R8 2.65094 0.00005 0.00035 0.00009 0.00043 2.65137 R9 2.05035 0.00000 0.00001 -0.00003 -0.00002 2.05033 R10 2.57786 -0.00010 -0.00068 -0.00024 -0.00092 2.57694 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 4.23529 0.00009 0.00403 0.00071 0.00474 4.24003 R13 5.10472 0.00027 -0.00046 0.00539 0.00492 5.10964 R14 5.39051 -0.00013 -0.00913 -0.00028 -0.00939 5.38113 R15 5.18405 0.00008 0.01570 -0.00126 0.01443 5.19849 R16 9.81968 0.00002 0.06292 -0.02767 0.03523 9.85492 R17 5.36241 0.00024 0.02482 -0.00088 0.02393 5.38634 R18 5.38579 -0.00043 -0.01519 -0.00960 -0.02481 5.36099 R19 5.04011 -0.00018 -0.00004 -0.00072 -0.00070 5.03941 A1 2.13164 -0.00001 -0.00011 -0.00005 -0.00017 2.13147 A2 2.11185 0.00001 -0.00004 0.00007 0.00003 2.11187 A3 2.03969 0.00000 0.00015 -0.00001 0.00014 2.03984 A4 2.07647 0.00000 -0.00007 0.00000 -0.00007 2.07640 A5 2.08939 0.00001 0.00005 0.00009 0.00013 2.08952 A6 2.11733 -0.00001 0.00003 -0.00009 -0.00006 2.11727 A7 2.07574 0.00000 0.00004 0.00003 0.00007 2.07580 A8 2.10375 -0.00001 -0.00008 -0.00010 -0.00017 2.10358 A9 2.10370 0.00001 0.00004 0.00006 0.00010 2.10380 A10 2.07664 -0.00001 -0.00004 -0.00004 -0.00008 2.07656 A11 2.11680 0.00001 -0.00007 0.00009 0.00003 2.11682 A12 2.08974 0.00000 0.00011 -0.00005 0.00006 2.08980 A13 2.13142 0.00000 0.00001 0.00000 0.00001 2.13142 A14 2.11217 -0.00002 -0.00006 -0.00012 -0.00018 2.11199 A15 2.03959 0.00001 0.00006 0.00011 0.00017 2.03977 A16 2.07446 0.00002 0.00019 0.00006 0.00025 2.07471 A17 2.10584 -0.00026 -0.00391 -0.00107 -0.00499 2.10085 A18 2.10263 0.00024 0.00383 0.00098 0.00480 2.10743 A19 2.78000 -0.00040 -0.00688 -0.00100 -0.00792 2.77208 A20 2.47084 0.00040 0.00253 0.00183 0.00434 2.47518 A21 1.43197 -0.00010 -0.01220 0.00471 -0.00753 1.42444 A22 2.64387 -0.00037 -0.01402 0.00097 -0.01301 2.63085 A23 2.68345 -0.00004 -0.00774 -0.00041 -0.00826 2.67519 A24 1.40982 -0.00007 -0.01347 0.00282 -0.01067 1.39914 A25 2.21020 0.00040 0.00023 0.01445 0.01490 2.22510 A26 2.64629 -0.00004 -0.00397 0.00233 -0.00138 2.64491 D1 -0.00079 0.00000 -0.00073 0.00080 0.00007 -0.00072 D2 3.13919 0.00000 -0.00019 0.00008 -0.00012 3.13908 D3 -3.13947 0.00000 -0.00004 -0.00012 -0.00016 -3.13963 D4 0.00052 -0.00001 0.00050 -0.00085 -0.00035 0.00017 D5 0.00013 -0.00001 0.00108 -0.00183 -0.00075 -0.00062 D6 -3.11691 -0.00002 -0.00343 -0.00044 -0.00385 -3.12076 D7 3.13892 0.00000 0.00042 -0.00094 -0.00052 3.13839 D8 0.02187 -0.00001 -0.00409 0.00045 -0.00363 0.01825 D9 0.00046 0.00001 -0.00049 0.00118 0.00070 0.00115 D10 3.14094 -0.00001 0.00147 -0.00203 -0.00056 3.14039 D11 -3.13950 0.00001 -0.00104 0.00192 0.00089 -3.13862 D12 0.00098 -0.00001 0.00092 -0.00129 -0.00037 0.00062 D13 0.00049 -0.00001 0.00131 -0.00209 -0.00078 -0.00029 D14 3.13985 -0.00001 0.00127 -0.00208 -0.00080 3.13905 D15 -3.14000 0.00000 -0.00065 0.00113 0.00047 -3.13952 D16 -0.00063 0.00001 -0.00069 0.00114 0.00045 -0.00018 D17 -0.00119 0.00000 -0.00099 0.00109 0.00011 -0.00109 D18 3.13802 0.00000 -0.00075 -0.00018 -0.00092 3.13709 D19 -3.14059 0.00000 -0.00095 0.00108 0.00013 -3.14046 D20 -0.00138 0.00000 -0.00072 -0.00019 -0.00090 -0.00229 D21 0.00088 0.00001 -0.00021 0.00087 0.00066 0.00154 D22 3.11797 0.00000 0.00417 -0.00055 0.00363 3.12160 D23 -3.13842 0.00001 -0.00044 0.00209 0.00165 -3.13678 D24 -0.02133 0.00001 0.00394 0.00067 0.00462 -0.01671 D25 1.27555 -0.00002 -0.04222 -0.00893 -0.05114 1.22441 D26 -1.92280 -0.00001 -0.02871 -0.00541 -0.03412 -1.95692 D27 -1.84110 -0.00003 -0.04674 -0.00750 -0.05424 -1.89533 D28 1.24374 -0.00002 -0.03323 -0.00398 -0.03722 1.20652 D29 2.90013 -0.00020 0.00783 -0.00209 0.00572 2.90586 D30 -0.83384 -0.00045 0.01234 -0.02789 -0.01541 -0.84925 D31 0.96903 0.00061 0.01825 0.00809 0.02631 0.99534 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.103550 0.001800 NO RMS Displacement 0.031859 0.001200 NO Predicted change in Energy=-3.363110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 30 22:37:29 2008, MaxMem= 62914560 cpu: 2.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.567258 1.542660 0.464844 2 6 0 5.924893 1.350305 0.761451 3 6 0 6.568304 0.190538 0.289338 4 6 0 5.828940 -0.738592 -0.466658 5 6 0 4.474455 -0.479943 -0.725521 6 7 0 3.850116 0.642435 -0.267225 7 1 0 7.618743 0.016683 0.503140 8 1 0 4.039330 2.425274 0.810489 9 1 0 6.458426 2.093080 1.345210 10 1 0 6.287044 -1.643823 -0.851238 11 1 0 3.874771 -1.171450 -1.308022 12 47 0 1.691206 1.028583 -0.740829 13 47 0 -0.473154 2.181180 -1.880202 14 47 0 -0.930545 0.073585 -0.172453 15 47 0 -2.803203 -2.062914 0.057515 16 47 0 -1.759699 -1.054579 2.294897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402907 0.000000 3 C 2.421409 1.407809 0.000000 4 C 2.768330 2.425067 1.407648 0.000000 5 C 2.348724 2.768513 2.421505 1.403046 0.000000 6 N 1.364046 2.421560 2.811142 2.421313 1.363660 7 H 3.411984 2.171267 1.085983 2.171254 3.412153 8 H 1.084982 2.171016 3.414872 3.852773 3.314958 9 H 2.157435 1.084964 2.178670 3.420159 3.852858 10 H 3.852714 3.420047 2.178279 1.084990 2.157753 11 H 3.314963 3.852916 3.414921 2.171183 1.084947 12 Ag 3.160632 4.503827 5.054666 4.507652 3.165811 13 Ag 5.595775 6.971635 7.632279 7.087987 5.735303 14 Ag 5.726270 7.035568 7.513964 6.814457 5.461346 15 Ag 8.215216 9.398152 9.641418 8.748856 7.488875 16 Ag 7.079911 8.196822 8.656109 8.081676 6.951102 6 7 8 9 10 6 N 0.000000 7 H 3.897124 0.000000 8 H 2.091837 4.325272 0.000000 9 H 3.392285 2.523260 2.499661 0.000000 10 H 3.392148 2.522903 4.936710 4.337995 0.000000 11 H 2.091422 4.325424 4.177510 4.936808 2.500170 12 Ag 2.243725 6.140611 3.141818 5.311413 5.317487 13 Ag 4.864164 8.708856 5.259459 7.645774 7.835157 14 Ag 4.815318 8.576129 5.585363 7.808877 7.450089 15 Ag 7.189647 10.636742 8.217729 10.232704 9.145166 16 Ag 6.396433 9.607975 6.923987 8.851398 8.659992 11 12 13 14 15 11 H 0.000000 12 Ag 3.151160 0.000000 13 Ag 5.520142 2.703905 0.000000 14 Ag 5.092219 2.847569 2.750921 0.000000 15 Ag 6.874209 5.513113 5.214998 2.850327 0.000000 16 Ag 6.688942 5.046181 5.436616 2.836912 2.666743 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2847623 0.1081437 0.0877303 Leave Link 202 at Fri May 30 22:37:31 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1125.7081416365 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 30 22:37:32 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3062 LenP2D= 13240. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1023 NPtTot= 182168 NUsed= 186805 NTot= 186821 NSgBfM= 184 184 184 184. Leave Link 302 at Fri May 30 22:37:43 2008, MaxMem= 62914560 cpu: 10.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 30 22:37:44 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 7486.98700155620 Leave Link 401 at Fri May 30 22:38:13 2008, MaxMem= 62914560 cpu: 28.2 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186805 LGW= 186804. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.061178977490 Grad=2.327D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770611789775D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770615585078D+02 DE=-3.80D-04 ILin= 3 X=4.243D-01 Y=-9.770616809161D+02 DE=-5.02D-04 ILin= 4 X=6.000D-01 Y=-9.770618192287D+02 DE=-6.40D-04 ILin= 5 X=8.485D-01 Y=-9.770619452334D+02 DE=-7.66D-04 ILin= 6 X=1.200D+00 Y=-9.770619842333D+02 DE=-8.05D-04 ILin= 7 X=1.697D+00 Y=-9.770617610002D+02 DE=-5.82D-04 An expanding polynomial of degree 7 produced 1.1083 Iteration 2 EE= -977.061989781615 Delta-E= -0.000810804126 Grad=2.207D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.26D-05 Max=1.92D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.31D-05 Max=5.22D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.31D-05 Max=2.95D-04 LinEq1: Iter= 3 NonCon= 1 RMS=8.03D-06 Max=2.15D-04 LinEq1: Iter= 4 NonCon= 1 RMS=6.30D-06 Max=1.43D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.46D-06 Max=6.35D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.60D-06 Max=5.17D-05 LinEq1: Iter= 7 NonCon= 1 RMS=8.78D-07 Max=2.99D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.09D-07 Max=8.74D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.29D-07 Max=2.57D-06 LinEq1: Iter= 10 NonCon= 1 RMS=7.06D-08 Max=2.29D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.10D-08 Max=1.03D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.23D-08 Max=2.08D-07 LinEq1: Iter= 13 NonCon= 1 RMS=7.28D-09 Max=1.90D-07 LinEq1: Iter= 14 NonCon= 0 RMS=2.22D-09 Max=3.79D-08 Linear equations converged to 1.201D-08 1.201D-07 after 14 iterations. Angle between quadratic step and gradient= 36.80 degrees. ILin= 1 X=0.000D+00 Y=-9.770619897816D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770619957271D+02 DE=-5.95D-06 ILin= 3 X=1.414D+00 Y=-9.770619947068D+02 DE=-4.93D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.770619897810D+02 DE= 6.24D-10 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.770619758487D+02 DE= 1.39D-05 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.770619422127D+02 DE= 4.76D-05 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.770618667780D+02 DE= 1.23D-04 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.770617043630D+02 DE= 2.85D-04 Reject polynomial minimum 1.000D+00. ILin= 9 X=1.131D+01 Y=-9.770613632027D+02 DE= 6.27D-04 Reject polynomial minimum 1.000D+00. ILin=10 X=1.600D+01 Y=-9.770606577928D+02 DE= 1.33D-03 Reject polynomial minimum 1.000D+00. ILin=11 X=2.263D+01 Y=-9.770592143789D+02 DE= 2.78D-03 Reject polynomial minimum 1.000D+00. ILin=12 X=3.200D+01 Y=-9.770562818039D+02 DE= 5.71D-03 Reject polynomial minimum 1.000D+00. ILin=13 X=4.525D+01 Y=-9.770503536599D+02 DE= 1.16D-02 No minimum found in polynomial. ILin=14 X=6.400D+01 Y=-9.770384159688D+02 DE= 2.36D-02 Reject polynomial minimum 4.179D+01. ILin=15 X=9.051D+01 Y=-9.770144585751D+02 DE= 4.75D-02 Reject polynomial minimum 1.000D+00. ILin=16 X=1.280D+02 Y=-9.769665661921D+02 DE= 9.54D-02 Reject polynomial minimum 1.000D+00. The polynomial fit failed. Using point 2. An expanding polynomial of degree 16 produced 1.0000 Iteration 3 EE= -977.061995727054 Delta-E= -0.000005945439 Grad=1.600D-05 QCNR: CnvC1=1.60D-10 CnvC2=1.60D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.87D-08 Max=7.68D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.27D-08 Max=3.14D-07 LinEq1: Iter= 2 NonCon= 1 RMS=9.44D-09 Max=2.67D-07 LinEq1: Iter= 3 NonCon= 1 RMS=5.81D-09 Max=1.60D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.88D-09 Max=1.56D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.87D-09 Max=2.82D-08 LinEq1: Iter= 6 NonCon= 1 RMS=7.72D-10 Max=3.05D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.55D-10 Max=6.01D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-10 Max=3.05D-09 LinEq1: Iter= 9 NonCon= 1 RMS=7.83D-11 Max=2.66D-09 LinEq1: Iter= 10 NonCon= 0 RMS=3.69D-11 Max=1.28D-09 Linear equations converged to 1.600D-10 1.600D-09 after 10 iterations. Angle between quadratic step and gradient= 55.59 degrees. ILin= 1 X=0.000D+00 Y=-9.770619957271D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770619957271D+02 DE=-2.98D-11 Iteration 4 EE= -977.061995727084 Delta-E= -0.000000000030 Grad=1.383D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.061995727 a.u. after 4 cycles Convg = 0.1383D-06 49 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Fri May 30 23:05:10 2008, MaxMem= 62914560 cpu: 1610.7 (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= 3240 NPrTT= 20363 LenC2= 3062 LenP2D= 13240. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 30 23:05:27 2008, MaxMem= 62914560 cpu: 16.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 30 23:05:28 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 30 23:07:11 2008, MaxMem= 62914560 cpu: 101.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.05508336D+00-1.87918262D-01 3.07350171D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003386 -0.000019235 0.000007892 2 6 0.000004263 -0.000057189 -0.000045554 3 6 0.000030580 0.000107364 -0.000004366 4 6 -0.000063618 -0.000020236 -0.000021912 5 6 0.000117782 -0.000071256 -0.000043689 6 7 -0.000184996 0.000259830 -0.000071176 7 1 -0.000002258 -0.000011021 0.000010721 8 1 -0.000009177 -0.000013411 0.000009203 9 1 0.000014579 0.000001055 0.000018944 10 1 -0.000010050 -0.000008621 -0.000019645 11 1 -0.000012393 -0.000019192 0.000023209 12 47 0.000173543 -0.000322449 -0.000098533 13 47 -0.000098522 -0.000204431 0.000251890 14 47 -0.000077312 0.000228276 0.000068601 15 47 0.000360541 0.000185824 -0.000064407 16 47 -0.000246349 -0.000035307 -0.000021180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360541 RMS 0.000121300 Leave Link 716 at Fri May 30 23:07:11 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000637427 RMS 0.000121884 Search for a local minimum. Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 1.31D+00 RLast= 1.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00100 0.00426 0.00914 0.01515 0.01889 Eigenvalues --- 0.01993 0.02009 0.02017 0.02044 0.02075 Eigenvalues --- 0.02115 0.02145 0.02211 0.04083 0.06093 Eigenvalues --- 0.07608 0.08467 0.09070 0.09161 0.10696 Eigenvalues --- 0.15998 0.16000 0.16000 0.16003 0.16020 Eigenvalues --- 0.18478 0.22001 0.22020 0.23435 0.23517 Eigenvalues --- 0.25097 0.35271 0.35364 0.35387 0.35399 Eigenvalues --- 0.35470 0.41133 0.41913 0.44556 0.45250 Eigenvalues --- 0.50267 0.516761000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.01567276D-05. Quartic linear search produced a step of 0.40267. Iteration 1 RMS(Cart)= 0.01935174 RMS(Int)= 0.00021090 Iteration 2 RMS(Cart)= 0.00017895 RMS(Int)= 0.00005600 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65111 0.00001 -0.00008 -0.00003 -0.00010 2.65101 R2 2.57767 -0.00002 0.00014 0.00002 0.00016 2.57784 R3 2.05032 0.00000 0.00000 -0.00001 -0.00001 2.05031 R4 2.66037 -0.00005 0.00013 -0.00003 0.00011 2.66048 R5 2.05029 0.00002 -0.00001 0.00001 0.00000 2.05028 R6 2.66007 0.00005 -0.00013 0.00002 -0.00011 2.65995 R7 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R8 2.65137 -0.00004 0.00017 -0.00001 0.00016 2.65154 R9 2.05033 0.00001 -0.00001 0.00000 -0.00001 2.05033 R10 2.57694 0.00011 -0.00037 0.00003 -0.00034 2.57660 R11 2.05025 0.00001 0.00000 0.00000 0.00000 2.05025 R12 4.24003 -0.00015 0.00191 -0.00056 0.00135 4.24137 R13 5.10964 0.00000 0.00198 0.00251 0.00444 5.11408 R14 5.38113 0.00008 -0.00378 0.00127 -0.00248 5.37865 R15 5.19849 -0.00018 0.00581 -0.00367 0.00225 5.20073 R16 9.85492 -0.00020 0.01419 -0.02467 -0.01058 9.84434 R17 5.38634 -0.00010 0.00963 -0.00382 0.00589 5.39222 R18 5.36099 0.00011 -0.00999 -0.00279 -0.01279 5.34820 R19 5.03941 -0.00015 -0.00028 -0.00081 -0.00106 5.03836 A1 2.13147 0.00001 -0.00007 -0.00001 -0.00008 2.13139 A2 2.11187 0.00001 0.00001 0.00004 0.00005 2.11192 A3 2.03984 -0.00002 0.00006 -0.00003 0.00003 2.03986 A4 2.07640 0.00002 -0.00003 0.00004 0.00001 2.07641 A5 2.08952 0.00000 0.00005 0.00002 0.00008 2.08959 A6 2.11727 -0.00002 -0.00002 -0.00006 -0.00008 2.11718 A7 2.07580 0.00000 0.00003 -0.00001 0.00002 2.07582 A8 2.10358 0.00000 -0.00007 -0.00001 -0.00008 2.10350 A9 2.10380 0.00000 0.00004 0.00003 0.00007 2.10387 A10 2.07656 0.00000 -0.00003 -0.00001 -0.00005 2.07651 A11 2.11682 0.00001 0.00001 0.00007 0.00008 2.11690 A12 2.08980 -0.00001 0.00002 -0.00005 -0.00003 2.08977 A13 2.13142 0.00000 0.00000 0.00002 0.00002 2.13145 A14 2.11199 0.00000 -0.00007 -0.00005 -0.00012 2.11187 A15 2.03977 0.00000 0.00007 0.00003 0.00010 2.03986 A16 2.07471 -0.00003 0.00010 -0.00002 0.00008 2.07479 A17 2.10085 0.00000 -0.00201 -0.00033 -0.00234 2.09850 A18 2.10743 0.00003 0.00193 0.00037 0.00230 2.10973 A19 2.77208 -0.00029 -0.00319 -0.00068 -0.00391 2.76817 A20 2.47518 0.00034 0.00175 0.00193 0.00367 2.47885 A21 1.42444 -0.00009 -0.00303 0.00363 0.00059 1.42503 A22 2.63085 -0.00043 -0.00524 -0.00064 -0.00596 2.62489 A23 2.67519 -0.00003 -0.00333 -0.00060 -0.00415 2.67104 A24 1.39914 0.00002 -0.00430 0.00312 -0.00121 1.39794 A25 2.22510 0.00029 0.00600 0.01106 0.01722 2.24233 A26 2.64491 -0.00001 -0.00055 0.00221 0.00192 2.64682 D1 -0.00072 0.00000 0.00003 -0.00036 -0.00033 -0.00105 D2 3.13908 0.00000 -0.00005 0.00020 0.00015 3.13923 D3 -3.13963 0.00000 -0.00006 -0.00016 -0.00022 -3.13985 D4 0.00017 0.00000 -0.00014 0.00040 0.00026 0.00043 D5 -0.00062 0.00001 -0.00030 0.00110 0.00079 0.00018 D6 -3.12076 0.00001 -0.00155 0.00039 -0.00116 -3.12192 D7 3.13839 0.00001 -0.00021 0.00090 0.00069 3.13909 D8 0.01825 0.00001 -0.00146 0.00020 -0.00126 0.01699 D9 0.00115 -0.00001 0.00028 -0.00085 -0.00057 0.00058 D10 3.14039 0.00001 -0.00022 0.00125 0.00102 3.14141 D11 -3.13862 -0.00002 0.00036 -0.00142 -0.00106 -3.13968 D12 0.00062 0.00001 -0.00015 0.00068 0.00053 0.00115 D13 -0.00029 0.00001 -0.00031 0.00130 0.00098 0.00069 D14 3.13905 0.00002 -0.00032 0.00129 0.00097 3.14002 D15 -3.13952 -0.00001 0.00019 -0.00080 -0.00061 -3.14014 D16 -0.00018 -0.00001 0.00018 -0.00081 -0.00063 -0.00081 D17 -0.00109 0.00000 0.00004 -0.00058 -0.00053 -0.00162 D18 3.13709 0.00001 -0.00037 0.00038 0.00001 3.13710 D19 -3.14046 -0.00001 0.00005 -0.00057 -0.00052 -3.14098 D20 -0.00229 0.00001 -0.00036 0.00038 0.00002 -0.00227 D21 0.00154 -0.00001 0.00026 -0.00062 -0.00036 0.00118 D22 3.12160 -0.00001 0.00146 0.00008 0.00155 3.12315 D23 -3.13678 -0.00002 0.00066 -0.00154 -0.00087 -3.13765 D24 -0.01671 -0.00002 0.00186 -0.00083 0.00103 -0.01568 D25 1.22441 -0.00004 -0.02059 -0.00434 -0.02495 1.19946 D26 -1.95692 0.00002 -0.01374 -0.00043 -0.01416 -1.97108 D27 -1.89533 -0.00004 -0.02184 -0.00506 -0.02691 -1.92225 D28 1.20652 0.00002 -0.01499 -0.00115 -0.01612 1.19040 D29 2.90586 -0.00014 0.00230 -0.00102 0.00123 2.90709 D30 -0.84925 -0.00021 -0.00620 -0.02046 -0.02648 -0.87572 D31 0.99534 0.00064 0.01059 0.00786 0.01834 1.01368 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.075350 0.001800 NO RMS Displacement 0.019381 0.001200 NO Predicted change in Energy=-1.392482D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 30 23:07:15 2008, MaxMem= 62914560 cpu: 2.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.573971 1.547818 0.456322 2 6 0 5.933006 1.357787 0.747705 3 6 0 6.573630 0.193319 0.283269 4 6 0 5.829953 -0.742969 -0.459435 5 6 0 4.474280 -0.485990 -0.714175 6 7 0 3.852898 0.641024 -0.263844 7 1 0 7.624873 0.020740 0.494135 8 1 0 4.048027 2.433744 0.796464 9 1 0 6.469745 2.105601 1.322014 10 1 0 6.285490 -1.652423 -0.837026 11 1 0 3.871324 -1.183075 -1.286563 12 47 0 1.690658 1.026971 -0.725650 13 47 0 -0.476480 2.197543 -1.846855 14 47 0 -0.930036 0.072945 -0.157335 15 47 0 -2.804880 -2.070454 0.024129 16 47 0 -1.799573 -1.069559 2.281583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402852 0.000000 3 C 2.421415 1.407866 0.000000 4 C 2.768358 2.425074 1.407587 0.000000 5 C 2.348696 2.768482 2.421493 1.403132 0.000000 6 N 1.364133 2.421535 2.811077 2.421247 1.363478 7 H 3.411949 2.171268 1.085983 2.171241 3.412188 8 H 1.084978 2.170993 3.414900 3.852797 3.314900 9 H 2.157430 1.084963 2.178670 3.420123 3.852829 10 H 3.852738 3.420085 2.178268 1.084986 2.157809 11 H 3.314987 3.852890 3.414864 2.171189 1.084948 12 Ag 3.159404 4.503080 5.055325 4.509691 3.168238 13 Ag 5.588722 6.965518 7.632718 7.095255 5.744069 14 Ag 5.731136 7.040687 7.517555 6.815749 5.461603 15 Ag 8.229588 9.414194 9.651335 8.749651 7.486106 16 Ag 7.127713 8.248489 8.700497 8.113538 6.976843 6 7 8 9 10 6 N 0.000000 7 H 3.897060 0.000000 8 H 2.091930 4.325253 0.000000 9 H 3.392317 2.523162 2.499720 0.000000 10 H 3.392040 2.522977 4.936728 4.337989 0.000000 11 H 2.091323 4.325412 4.177512 4.936786 2.500114 12 Ag 2.244438 6.141277 3.138953 5.309995 5.320153 13 Ag 4.865408 8.709226 5.245387 7.635458 7.846415 14 Ag 4.817730 8.579837 5.591441 7.815173 7.450013 15 Ag 7.194515 10.647711 8.236906 10.253907 9.140632 16 Ag 6.430841 9.654217 6.976613 8.909772 8.685257 11 12 13 14 15 11 H 0.000000 12 Ag 3.155032 0.000000 13 Ag 5.535874 2.706257 0.000000 14 Ag 5.089774 2.846259 2.752110 0.000000 15 Ag 6.861272 5.510542 5.209398 2.853441 0.000000 16 Ag 6.701016 5.061679 5.428492 2.830146 2.666183 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2863668 0.1075676 0.0876492 Leave Link 202 at Fri May 30 23:07:16 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1125.3557261679 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 30 23:07:17 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3061 LenP2D= 13236. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1024 NPtTot= 182168 NUsed= 186809 NTot= 186825 NSgBfM= 184 184 184 184. Leave Link 302 at Fri May 30 23:07:30 2008, MaxMem= 62914560 cpu: 12.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 30 23:07:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 7487.22257102235 Leave Link 401 at Fri May 30 23:08:00 2008, MaxMem= 62914560 cpu: 28.2 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186809 LGW= 186808. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.061761635828 Grad=1.285D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770617616358D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770618804262D+02 DE=-1.19D-04 ILin= 3 X=4.243D-01 Y=-9.770619187394D+02 DE=-1.57D-04 ILin= 4 X=6.000D-01 Y=-9.770619620307D+02 DE=-2.00D-04 ILin= 5 X=8.485D-01 Y=-9.770620014702D+02 DE=-2.40D-04 ILin= 6 X=1.200D+00 Y=-9.770620136778D+02 DE=-2.52D-04 ILin= 7 X=1.697D+00 Y=-9.770619438035D+02 DE=-1.82D-04 An expanding polynomial of degree 7 produced 1.1083 Iteration 2 EE= -977.062015414249 Delta-E= -0.000253778421 Grad=1.254D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=2.59D-05 Max=1.25D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-05 Max=2.86D-04 LinEq1: Iter= 2 NonCon= 1 RMS=7.52D-06 Max=1.69D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.83D-06 Max=1.04D-04 LinEq1: Iter= 4 NonCon= 1 RMS=3.03D-06 Max=8.05D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.34D-06 Max=4.54D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.28D-07 Max=2.66D-05 LinEq1: Iter= 7 NonCon= 1 RMS=5.27D-07 Max=2.12D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.36D-07 Max=3.82D-06 LinEq1: Iter= 9 NonCon= 1 RMS=8.55D-08 Max=2.07D-06 LinEq1: Iter= 10 NonCon= 1 RMS=4.12D-08 Max=9.50D-07 LinEq1: Iter= 11 NonCon= 1 RMS=2.01D-08 Max=3.24D-07 LinEq1: Iter= 12 NonCon= 1 RMS=7.59D-09 Max=1.46D-07 LinEq1: Iter= 13 NonCon= 0 RMS=4.19D-09 Max=6.38D-08 Linear equations converged to 1.201D-08 1.201D-07 after 13 iterations. Angle between quadratic step and gradient= 36.96 degrees. ILin= 1 X=0.000D+00 Y=-9.770620154142D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770620173972D+02 DE=-1.98D-06 ILin= 3 X=1.414D+00 Y=-9.770620170570D+02 DE=-1.64D-06 An expanding polynomial of degree 3 produced 1.0000 Iteration 3 EE= -977.062017397203 Delta-E= -0.000001982954 Grad=1.806D-05 QCNR: CnvC1=1.81D-10 CnvC2=1.81D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.20D-08 Max=3.11D-07 LinEq1: Iter= 1 NonCon= 1 RMS=6.59D-09 Max=1.81D-07 LinEq1: Iter= 2 NonCon= 1 RMS=3.76D-09 Max=9.53D-08 LinEq1: Iter= 3 NonCon= 1 RMS=2.90D-09 Max=1.03D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.92D-09 Max=7.17D-08 LinEq1: Iter= 5 NonCon= 1 RMS=9.03D-10 Max=1.75D-08 LinEq1: Iter= 6 NonCon= 1 RMS=3.49D-10 Max=9.43D-09 LinEq1: Iter= 7 NonCon= 1 RMS=1.69D-10 Max=7.12D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.25D-10 Max=3.88D-09 LinEq1: Iter= 9 NonCon= 0 RMS=5.72D-11 Max=1.16D-09 Linear equations converged to 1.806D-10 1.806D-09 after 9 iterations. Angle between quadratic step and gradient= 41.20 degrees. ILin= 1 X=0.000D+00 Y=-9.770620173972D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770620173972D+02 DE=-3.48D-11 Iteration 4 EE= -977.062017397238 Delta-E= -0.000000000035 Grad=1.508D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062017397 a.u. after 4 cycles Convg = 0.1508D-06 34 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Fri May 30 23:26:20 2008, MaxMem= 62914560 cpu: 1095.5 (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= 3240 NPrTT= 20363 LenC2= 3061 LenP2D= 13236. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 30 23:26:37 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 30 23:26:38 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 30 23:28:21 2008, MaxMem= 62914560 cpu: 101.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.03719908D+00-1.91435635D-01 2.97625168D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025301 -0.000044365 -0.000067018 2 6 0.000034941 -0.000078382 -0.000047707 3 6 0.000005408 0.000079033 0.000128281 4 6 -0.000100533 0.000003807 -0.000080545 5 6 0.000160603 -0.000164878 -0.000060931 6 7 -0.000306407 0.000378936 0.000065754 7 1 0.000009285 0.000006758 -0.000031064 8 1 -0.000007478 -0.000010615 0.000010026 9 1 0.000014139 0.000012398 0.000008567 10 1 -0.000003748 -0.000003876 -0.000028757 11 1 -0.000013548 -0.000003114 0.000007252 12 47 0.000153427 -0.000241691 -0.000203952 13 47 0.000046164 -0.000346041 0.000375989 14 47 -0.000144603 0.000300438 -0.000303733 15 47 0.000428794 0.000272453 -0.000068702 16 47 -0.000301746 -0.000160860 0.000296539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428794 RMS 0.000171717 Leave Link 716 at Fri May 30 23:28:21 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000594392 RMS 0.000128885 Search for a local minimum. Step number 10 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 Trust test= 1.56D+00 RLast= 6.00D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00089 0.00304 0.00758 0.01549 0.01952 Eigenvalues --- 0.01992 0.02015 0.02034 0.02042 0.02077 Eigenvalues --- 0.02115 0.02140 0.02228 0.03459 0.06096 Eigenvalues --- 0.07404 0.08513 0.08995 0.09561 0.11144 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16019 Eigenvalues --- 0.18803 0.22002 0.22019 0.23331 0.23526 Eigenvalues --- 0.25149 0.35271 0.35364 0.35387 0.35399 Eigenvalues --- 0.35470 0.41131 0.41914 0.44590 0.45250 Eigenvalues --- 0.50281 0.517871000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.89975091D-05. Quartic linear search produced a step of 1.02361. Iteration 1 RMS(Cart)= 0.02496721 RMS(Int)= 0.00040454 Iteration 2 RMS(Cart)= 0.00031343 RMS(Int)= 0.00012404 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65101 0.00003 -0.00011 0.00000 -0.00010 2.65090 R2 2.57784 -0.00005 0.00017 -0.00003 0.00014 2.57798 R3 2.05031 0.00000 -0.00001 0.00000 -0.00001 2.05031 R4 2.66048 -0.00007 0.00011 -0.00010 0.00001 2.66049 R5 2.05028 0.00002 0.00000 0.00000 0.00000 2.05028 R6 2.65995 0.00008 -0.00012 0.00007 -0.00004 2.65991 R7 2.05221 0.00000 0.00000 -0.00001 -0.00001 2.05220 R8 2.65154 -0.00008 0.00017 -0.00011 0.00006 2.65160 R9 2.05033 0.00001 -0.00001 0.00000 -0.00001 2.05031 R10 2.57660 0.00018 -0.00035 0.00017 -0.00018 2.57642 R11 2.05025 0.00000 0.00000 -0.00001 0.00000 2.05025 R12 4.24137 -0.00022 0.00138 -0.00123 0.00015 4.24152 R13 5.11408 -0.00021 0.00455 -0.00026 0.00417 5.11825 R14 5.37865 0.00014 -0.00253 0.00192 -0.00052 5.37813 R15 5.20073 -0.00024 0.00230 -0.00440 -0.00183 5.19890 R16 9.84434 -0.00020 -0.01083 -0.01097 -0.02206 9.82228 R17 5.39222 -0.00023 0.00602 -0.00481 0.00140 5.39362 R18 5.34820 0.00041 -0.01309 0.00297 -0.01012 5.33808 R19 5.03836 -0.00009 -0.00108 -0.00089 -0.00192 5.03644 A1 2.13139 0.00002 -0.00008 0.00006 -0.00002 2.13137 A2 2.11192 0.00000 0.00005 -0.00003 0.00002 2.11194 A3 2.03986 -0.00002 0.00003 -0.00003 0.00000 2.03987 A4 2.07641 0.00002 0.00001 0.00002 0.00003 2.07644 A5 2.08959 -0.00001 0.00008 -0.00002 0.00005 2.08965 A6 2.11718 -0.00001 -0.00009 0.00000 -0.00008 2.11710 A7 2.07582 -0.00001 0.00002 -0.00003 -0.00002 2.07580 A8 2.10350 0.00001 -0.00008 0.00003 -0.00006 2.10344 A9 2.10387 0.00000 0.00007 0.00000 0.00007 2.10394 A10 2.07651 0.00001 -0.00005 0.00003 -0.00002 2.07649 A11 2.11690 0.00001 0.00008 0.00002 0.00010 2.11700 A12 2.08977 -0.00001 -0.00003 -0.00005 -0.00008 2.08969 A13 2.13145 0.00000 0.00003 0.00002 0.00004 2.13149 A14 2.11187 0.00001 -0.00012 0.00002 -0.00010 2.11177 A15 2.03986 -0.00001 0.00010 -0.00004 0.00006 2.03992 A16 2.07479 -0.00004 0.00008 -0.00010 -0.00002 2.07477 A17 2.09850 0.00010 -0.00240 -0.00001 -0.00240 2.09610 A18 2.10973 -0.00006 0.00235 0.00008 0.00243 2.11216 A19 2.76817 -0.00023 -0.00401 -0.00134 -0.00544 2.76273 A20 2.47885 0.00028 0.00376 0.00256 0.00629 2.48514 A21 1.42503 -0.00009 0.00060 -0.00011 0.00049 1.42552 A22 2.62489 -0.00042 -0.00610 -0.00538 -0.01171 2.61318 A23 2.67104 -0.00001 -0.00425 -0.00213 -0.00693 2.66410 A24 1.39794 0.00008 -0.00123 0.00124 -0.00006 1.39788 A25 2.24233 0.00021 0.01763 0.00634 0.02424 2.26657 A26 2.64682 0.00002 0.00196 0.00147 0.00397 2.65080 D1 -0.00105 0.00001 -0.00034 0.00034 0.00000 -0.00105 D2 3.13923 0.00000 0.00016 0.00017 0.00033 3.13956 D3 -3.13985 0.00000 -0.00023 -0.00033 -0.00055 -3.14040 D4 0.00043 -0.00001 0.00027 -0.00049 -0.00022 0.00021 D5 0.00018 -0.00001 0.00081 -0.00102 -0.00021 -0.00003 D6 -3.12192 0.00001 -0.00119 0.00036 -0.00083 -3.12275 D7 3.13909 0.00000 0.00071 -0.00038 0.00032 3.13941 D8 0.01699 0.00001 -0.00129 0.00099 -0.00030 0.01669 D9 0.00058 0.00001 -0.00058 0.00095 0.00037 0.00095 D10 3.14141 -0.00001 0.00105 -0.00116 -0.00011 3.14130 D11 -3.13968 0.00001 -0.00109 0.00112 0.00003 -3.13965 D12 0.00115 -0.00001 0.00055 -0.00099 -0.00044 0.00071 D13 0.00069 -0.00002 0.00100 -0.00152 -0.00052 0.00017 D14 3.14002 -0.00001 0.00099 -0.00124 -0.00024 3.13978 D15 -3.14014 0.00001 -0.00063 0.00059 -0.00004 -3.14018 D16 -0.00081 0.00001 -0.00064 0.00087 0.00023 -0.00058 D17 -0.00162 0.00001 -0.00054 0.00086 0.00032 -0.00130 D18 3.13710 0.00001 0.00001 0.00036 0.00037 3.13746 D19 -3.14098 0.00001 -0.00053 0.00058 0.00005 -3.14093 D20 -0.00227 0.00001 0.00002 0.00008 0.00010 -0.00217 D21 0.00118 0.00000 -0.00037 0.00041 0.00004 0.00122 D22 3.12315 -0.00002 0.00159 -0.00098 0.00061 3.12377 D23 -3.13765 0.00000 -0.00089 0.00090 0.00000 -3.13765 D24 -0.01568 -0.00001 0.00106 -0.00049 0.00057 -0.01511 D25 1.19946 -0.00005 -0.02554 -0.00770 -0.03328 1.16618 D26 -1.97108 0.00003 -0.01449 0.00023 -0.01423 -1.98531 D27 -1.92225 -0.00003 -0.02755 -0.00630 -0.03388 -1.95613 D28 1.19040 0.00005 -0.01650 0.00163 -0.01483 1.17557 D29 2.90709 -0.00011 0.00126 0.00262 0.00376 2.91085 D30 -0.87572 -0.00009 -0.02710 -0.00897 -0.03567 -0.91139 D31 1.01368 0.00059 0.01878 0.01123 0.02976 1.04344 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.118453 0.001800 NO RMS Displacement 0.025039 0.001200 NO Predicted change in Energy=-1.766516D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 30 23:28:25 2008, MaxMem= 62914560 cpu: 2.7 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.581863 1.552718 0.446599 2 6 0 5.942877 1.366679 0.730973 3 6 0 6.581126 0.197453 0.275294 4 6 0 5.833206 -0.747246 -0.452304 5 6 0 4.475627 -0.493927 -0.700649 6 7 0 3.856525 0.637499 -0.258610 7 1 0 7.633884 0.027928 0.480993 8 1 0 4.057529 2.441857 0.780780 9 1 0 6.482964 2.120963 1.293563 10 1 0 6.286736 -1.660520 -0.823008 11 1 0 3.869364 -1.197740 -1.261186 12 47 0 1.690816 1.021090 -0.706287 13 47 0 -0.478975 2.214024 -1.803866 14 47 0 -0.931411 0.072959 -0.136559 15 47 0 -2.802989 -2.078689 -0.018390 16 47 0 -1.862256 -1.082027 2.267393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402797 0.000000 3 C 2.421392 1.407869 0.000000 4 C 2.768342 2.425046 1.407564 0.000000 5 C 2.348663 2.768433 2.421486 1.403164 0.000000 6 N 1.364207 2.421537 2.811075 2.421220 1.363382 7 H 3.411891 2.171232 1.085979 2.171261 3.412213 8 H 1.084975 2.170951 3.414880 3.852779 3.314855 9 H 2.157414 1.084964 2.178623 3.420067 3.852783 10 H 3.852712 3.420092 2.178301 1.084980 2.157783 11 H 3.314997 3.852843 3.414818 2.171155 1.084947 12 Ag 3.157519 4.501686 5.055394 4.511199 3.170249 13 Ag 5.577992 6.955831 7.631152 7.102075 5.753100 14 Ag 5.738114 7.048557 7.524847 6.821472 5.465859 15 Ag 8.242535 9.429861 9.660677 8.748994 7.480321 16 Ag 7.196099 8.323271 8.769049 8.168780 7.023097 6 7 8 9 10 6 N 0.000000 7 H 3.897054 0.000000 8 H 2.091995 4.325187 0.000000 9 H 3.392357 2.523031 2.499731 0.000000 10 H 3.391955 2.523110 4.936699 4.337971 0.000000 11 H 2.091274 4.325397 4.177523 4.936744 2.499970 12 Ag 2.244516 6.141341 3.135487 5.307900 5.322324 13 Ag 4.865163 8.707358 5.226105 7.620454 7.858054 14 Ag 4.822648 8.587647 5.598456 7.823843 7.455052 15 Ag 7.196146 10.659059 8.254740 10.275565 9.134844 16 Ag 6.483974 9.726248 7.047811 8.991673 8.734489 11 12 13 14 15 11 H 0.000000 12 Ag 3.158669 0.000000 13 Ag 5.553619 2.708461 0.000000 14 Ag 5.091847 2.845982 2.751139 0.000000 15 Ag 6.844042 5.502374 5.197725 2.854183 0.000000 16 Ag 6.731696 5.088241 5.417801 2.824792 2.665167 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2887803 0.1067402 0.0875623 Leave Link 202 at Fri May 30 23:28:27 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.9494678317 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 30 23:28:28 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3061 LenP2D= 13234. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1024 NPtTot= 182168 NUsed= 186809 NTot= 186825 NSgBfM= 184 184 184 184. Leave Link 302 at Fri May 30 23:28:40 2008, MaxMem= 62914560 cpu: 11.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 30 23:28:41 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 7487.43691714422 Leave Link 401 at Fri May 30 23:29:09 2008, MaxMem= 62914560 cpu: 28.2 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186809 LGW= 186808. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.061661336428 Grad=1.557D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770616613364D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770618383854D+02 DE=-1.77D-04 ILin= 3 X=4.243D-01 Y=-9.770618954994D+02 DE=-2.34D-04 ILin= 4 X=6.000D-01 Y=-9.770619600479D+02 DE=-2.99D-04 ILin= 5 X=8.485D-01 Y=-9.770620188865D+02 DE=-3.58D-04 ILin= 6 X=1.200D+00 Y=-9.770620371996D+02 DE=-3.76D-04 ILin= 7 X=1.697D+00 Y=-9.770619332958D+02 DE=-2.72D-04 An expanding polynomial of degree 7 produced 1.1089 Iteration 2 EE= -977.062039752697 Delta-E= -0.000378416270 Grad=1.481D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=2.90D-05 Max=1.35D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-05 Max=3.47D-04 LinEq1: Iter= 2 NonCon= 1 RMS=8.76D-06 Max=2.14D-04 LinEq1: Iter= 3 NonCon= 1 RMS=4.71D-06 Max=1.24D-04 LinEq1: Iter= 4 NonCon= 1 RMS=3.62D-06 Max=9.71D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.63D-06 Max=5.50D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.13D-06 Max=3.01D-05 LinEq1: Iter= 7 NonCon= 1 RMS=6.59D-07 Max=2.39D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.58D-07 Max=4.87D-06 LinEq1: Iter= 9 NonCon= 1 RMS=9.87D-08 Max=1.80D-06 LinEq1: Iter= 10 NonCon= 1 RMS=5.44D-08 Max=9.83D-07 LinEq1: Iter= 11 NonCon= 1 RMS=2.43D-08 Max=6.30D-07 LinEq1: Iter= 12 NonCon= 1 RMS=9.22D-09 Max=1.81D-07 LinEq1: Iter= 13 NonCon= 1 RMS=5.79D-09 Max=1.48D-07 LinEq1: Iter= 14 NonCon= 0 RMS=1.38D-09 Max=1.85D-08 Linear equations converged to 1.201D-08 1.201D-07 after 14 iterations. Angle between quadratic step and gradient= 37.57 degrees. ILin= 1 X=0.000D+00 Y=-9.770620397527D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770620424611D+02 DE=-2.71D-06 ILin= 3 X=1.414D+00 Y=-9.770620419964D+02 DE=-2.24D-06 An expanding polynomial of degree 3 produced 1.0000 Iteration 3 EE= -977.062042461113 Delta-E= -0.000002708416 Grad=1.782D-05 QCNR: CnvC1=1.78D-10 CnvC2=1.78D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.29D-08 Max=3.91D-07 LinEq1: Iter= 1 NonCon= 1 RMS=7.91D-09 Max=1.88D-07 LinEq1: Iter= 2 NonCon= 1 RMS=4.36D-09 Max=1.03D-07 LinEq1: Iter= 3 NonCon= 1 RMS=3.21D-09 Max=9.67D-08 LinEq1: Iter= 4 NonCon= 1 RMS=2.43D-09 Max=8.47D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.05D-09 Max=2.29D-08 LinEq1: Iter= 6 NonCon= 1 RMS=3.84D-10 Max=9.76D-09 LinEq1: Iter= 7 NonCon= 1 RMS=1.65D-10 Max=3.31D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.07D-10 Max=2.58D-09 LinEq1: Iter= 9 NonCon= 1 RMS=5.82D-11 Max=2.13D-09 LinEq1: Iter= 10 NonCon= 0 RMS=3.39D-11 Max=1.15D-09 Linear equations converged to 1.782D-10 1.782D-09 after 10 iterations. Angle between quadratic step and gradient= 43.98 degrees. ILin= 1 X=0.000D+00 Y=-9.770620424611D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770620424611D+02 DE=-3.55D-11 Iteration 4 EE= -977.062042461149 Delta-E= -0.000000000035 Grad=1.620D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062042461 a.u. after 4 cycles Convg = 0.1620D-06 36 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Fri May 30 23:48:17 2008, MaxMem= 62914560 cpu: 1143.5 (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= 3240 NPrTT= 20363 LenC2= 3061 LenP2D= 13234. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 30 23:48:35 2008, MaxMem= 62914560 cpu: 16.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 30 23:48:36 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 30 23:50:19 2008, MaxMem= 62914560 cpu: 102.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.01589481D+00-1.93593802D-01 2.86671874D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006554 -0.000098051 -0.000057712 2 6 0.000055085 -0.000087001 -0.000017856 3 6 0.000026827 0.000106104 0.000072228 4 6 -0.000126200 -0.000009166 -0.000055561 5 6 0.000160586 -0.000197777 -0.000095097 6 7 -0.000309181 0.000449625 0.000138744 7 1 0.000007276 -0.000006296 -0.000021809 8 1 -0.000002153 -0.000000906 0.000000068 9 1 0.000008718 0.000018225 0.000006209 10 1 0.000004317 -0.000006304 -0.000023586 11 1 -0.000017818 0.000003879 0.000004361 12 47 0.000050386 -0.000135819 -0.000280999 13 47 0.000198011 -0.000377256 0.000399352 14 47 -0.000147992 0.000326741 -0.000588891 15 47 0.000395360 0.000266995 -0.000087822 16 47 -0.000309775 -0.000252993 0.000608372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608372 RMS 0.000210898 Leave Link 716 at Fri May 30 23:50:19 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000666291 RMS 0.000133843 Search for a local minimum. Step number 11 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 Trust test= 1.42D+00 RLast= 7.96D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00087 0.00278 0.00655 0.01535 0.01985 Eigenvalues --- 0.02009 0.02016 0.02019 0.02053 0.02082 Eigenvalues --- 0.02117 0.02160 0.02178 0.02936 0.06104 Eigenvalues --- 0.07112 0.08585 0.08872 0.09800 0.10766 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.16020 Eigenvalues --- 0.19030 0.22002 0.22019 0.23445 0.23597 Eigenvalues --- 0.25035 0.35271 0.35364 0.35387 0.35399 Eigenvalues --- 0.35469 0.41129 0.41911 0.44546 0.45244 Eigenvalues --- 0.50263 0.517411000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.80576208D-05. Quartic linear search produced a step of 0.71221. Iteration 1 RMS(Cart)= 0.01868172 RMS(Int)= 0.00029791 Iteration 2 RMS(Cart)= 0.00020960 RMS(Int)= 0.00011805 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65090 0.00005 -0.00007 0.00005 -0.00002 2.65088 R2 2.57798 -0.00007 0.00010 -0.00009 0.00001 2.57798 R3 2.05031 0.00000 0.00000 0.00001 0.00000 2.05031 R4 2.66049 -0.00006 0.00000 -0.00010 -0.00010 2.66039 R5 2.05028 0.00002 0.00000 0.00002 0.00002 2.05030 R6 2.65991 0.00008 -0.00003 0.00011 0.00008 2.65999 R7 2.05220 0.00000 -0.00001 0.00000 0.00000 2.05220 R8 2.65160 -0.00008 0.00004 -0.00013 -0.00008 2.65151 R9 2.05031 0.00001 -0.00001 0.00001 0.00000 2.05032 R10 2.57642 0.00021 -0.00013 0.00027 0.00014 2.57656 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 4.24152 -0.00021 0.00011 -0.00146 -0.00136 4.24016 R13 5.11825 -0.00037 0.00297 -0.00146 0.00140 5.11965 R14 5.37813 0.00015 -0.00037 0.00270 0.00241 5.38054 R15 5.19890 -0.00023 -0.00131 -0.00513 -0.00620 5.19270 R16 9.82228 -0.00013 -0.01571 -0.00757 -0.02351 9.79877 R17 5.39362 -0.00031 0.00100 -0.00708 -0.00593 5.38770 R18 5.33808 0.00067 -0.00721 0.00718 -0.00005 5.33803 R19 5.03644 0.00002 -0.00137 -0.00013 -0.00142 5.03502 A1 2.13137 0.00003 -0.00001 0.00007 0.00006 2.13143 A2 2.11194 -0.00001 0.00001 -0.00003 -0.00002 2.11193 A3 2.03987 -0.00002 0.00000 -0.00004 -0.00004 2.03983 A4 2.07644 0.00002 0.00002 0.00002 0.00004 2.07648 A5 2.08965 -0.00002 0.00004 -0.00006 -0.00002 2.08963 A6 2.11710 0.00000 -0.00006 0.00004 -0.00002 2.11708 A7 2.07580 -0.00001 -0.00001 -0.00004 -0.00005 2.07576 A8 2.10344 0.00001 -0.00004 0.00006 0.00002 2.10346 A9 2.10394 -0.00001 0.00005 -0.00003 0.00003 2.10397 A10 2.07649 0.00001 -0.00001 0.00004 0.00002 2.07652 A11 2.11700 0.00000 0.00007 -0.00002 0.00005 2.11705 A12 2.08969 -0.00001 -0.00006 -0.00002 -0.00007 2.08962 A13 2.13149 0.00000 0.00003 0.00000 0.00004 2.13153 A14 2.11177 0.00001 -0.00007 0.00005 -0.00002 2.11175 A15 2.03992 -0.00001 0.00004 -0.00005 -0.00001 2.03991 A16 2.07477 -0.00005 -0.00001 -0.00010 -0.00011 2.07465 A17 2.09610 0.00018 -0.00171 0.00060 -0.00111 2.09499 A18 2.11216 -0.00013 0.00173 -0.00050 0.00123 2.11339 A19 2.76273 -0.00013 -0.00387 -0.00064 -0.00462 2.75812 A20 2.48514 0.00016 0.00448 0.00195 0.00639 2.49154 A21 1.42552 -0.00008 0.00035 -0.00089 -0.00054 1.42498 A22 2.61318 -0.00035 -0.00834 -0.00508 -0.01351 2.59968 A23 2.66410 0.00003 -0.00494 -0.00170 -0.00708 2.65702 A24 1.39788 0.00012 -0.00004 0.00138 0.00128 1.39916 A25 2.26657 0.00011 0.01726 0.00228 0.01986 2.28643 A26 2.65080 0.00005 0.00283 0.00133 0.00472 2.65552 D1 -0.00105 0.00001 0.00000 0.00000 0.00000 -0.00105 D2 3.13956 0.00000 0.00023 0.00008 0.00032 3.13987 D3 -3.14040 0.00001 -0.00039 0.00011 -0.00028 -3.14068 D4 0.00021 0.00000 -0.00016 0.00019 0.00003 0.00024 D5 -0.00003 0.00000 -0.00015 0.00055 0.00040 0.00037 D6 -3.12275 0.00001 -0.00059 0.00063 0.00004 -3.12271 D7 3.13941 -0.00001 0.00023 0.00044 0.00067 3.14008 D8 0.01669 0.00001 -0.00021 0.00052 0.00031 0.01700 D9 0.00095 0.00000 0.00026 -0.00072 -0.00046 0.00048 D10 3.14130 -0.00001 -0.00008 0.00058 0.00050 -3.14138 D11 -3.13965 0.00001 0.00002 -0.00081 -0.00079 -3.14043 D12 0.00071 0.00000 -0.00032 0.00050 0.00018 0.00089 D13 0.00017 0.00000 -0.00037 0.00089 0.00053 0.00070 D14 3.13978 0.00000 -0.00017 0.00076 0.00059 3.14037 D15 -3.14018 0.00000 -0.00003 -0.00041 -0.00044 -3.14062 D16 -0.00058 0.00000 0.00017 -0.00054 -0.00037 -0.00095 D17 -0.00130 0.00001 0.00023 -0.00036 -0.00013 -0.00143 D18 3.13746 0.00000 0.00026 0.00019 0.00045 3.13792 D19 -3.14093 0.00001 0.00004 -0.00023 -0.00019 -3.14113 D20 -0.00217 0.00001 0.00007 0.00032 0.00039 -0.00178 D21 0.00122 0.00000 0.00003 -0.00036 -0.00033 0.00089 D22 3.12377 -0.00001 0.00044 -0.00043 0.00001 3.12377 D23 -3.13765 0.00000 0.00000 -0.00090 -0.00090 -3.13854 D24 -0.01511 -0.00001 0.00041 -0.00096 -0.00056 -0.01566 D25 1.16618 -0.00004 -0.02370 -0.00119 -0.02494 1.14125 D26 -1.98531 0.00005 -0.01013 0.00660 -0.00349 -1.98880 D27 -1.95613 -0.00003 -0.02413 -0.00112 -0.02529 -1.98142 D28 1.17557 0.00006 -0.01056 0.00668 -0.00384 1.17173 D29 2.91085 -0.00005 0.00268 0.00384 0.00641 2.91725 D30 -0.91139 0.00003 -0.02540 -0.00230 -0.02725 -0.93864 D31 1.04344 0.00046 0.02119 0.00867 0.02967 1.07310 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.109002 0.001800 NO RMS Displacement 0.018735 0.001200 NO Predicted change in Energy=-1.461546D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 30 23:50:22 2008, MaxMem= 62914560 cpu: 2.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.586421 1.554114 0.441174 2 6 0 5.949087 1.372230 0.720225 3 6 0 6.587401 0.201613 0.268384 4 6 0 5.837683 -0.748956 -0.449732 5 6 0 4.478547 -0.499568 -0.693251 6 7 0 3.859429 0.633525 -0.255295 7 1 0 7.641315 0.035027 0.470528 8 1 0 4.061955 2.444102 0.772881 9 1 0 6.490313 2.130644 1.276149 10 1 0 6.290988 -1.663812 -0.816795 11 1 0 3.870813 -1.208159 -1.246118 12 47 0 1.691797 1.012738 -0.693687 13 47 0 -0.479086 2.221815 -1.773120 14 47 0 -0.934531 0.074399 -0.120276 15 47 0 -2.795308 -2.084456 -0.047333 16 47 0 -1.919937 -1.082235 2.261001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402786 0.000000 3 C 2.421370 1.407817 0.000000 4 C 2.768303 2.425003 1.407605 0.000000 5 C 2.348652 2.768399 2.421500 1.403120 0.000000 6 N 1.364210 2.421568 2.811159 2.421269 1.363456 7 H 3.411870 2.171197 1.085977 2.171312 3.412224 8 H 1.084976 2.170932 3.414843 3.852741 3.314859 9 H 2.157399 1.084974 2.178572 3.420042 3.852759 10 H 3.852672 3.420070 2.178368 1.084981 2.157700 11 H 3.314997 3.852809 3.414825 2.171100 1.084944 12 Ag 3.155923 4.500322 5.054745 4.511258 3.170654 13 Ag 5.568509 6.946940 7.627857 7.104816 5.757619 14 Ag 5.743317 7.055140 7.533040 6.830031 5.473495 15 Ag 8.244256 9.434101 9.662351 8.744942 7.472486 16 Ag 7.252228 8.385698 8.831398 8.224342 7.071612 6 7 8 9 10 6 N 0.000000 7 H 3.897137 0.000000 8 H 2.091973 4.325144 0.000000 9 H 3.392378 2.522982 2.499691 0.000000 10 H 3.391978 2.523220 4.936661 4.337977 0.000000 11 H 2.091330 4.325398 4.177548 4.936721 2.499837 12 Ag 2.243796 6.140690 3.133253 5.306197 5.322747 13 Ag 4.863042 8.703845 5.210815 7.607817 7.864259 14 Ag 4.828344 8.596262 5.601616 7.829843 7.464224 15 Ag 7.191397 10.662246 8.258490 10.283065 9.128515 16 Ag 6.532737 9.791404 7.101591 9.056756 8.788080 11 12 13 14 15 11 H 0.000000 12 Ag 3.160012 0.000000 13 Ag 5.564538 2.709202 0.000000 14 Ag 5.099392 2.847258 2.747858 0.000000 15 Ag 6.829506 5.490400 5.185286 2.851046 0.000000 16 Ag 6.771154 5.115047 5.409892 2.824766 2.664419 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2907921 0.1060553 0.0875276 Leave Link 202 at Fri May 30 23:50:24 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.6900826069 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 30 23:50:25 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3059 LenP2D= 13231. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1024 NPtTot= 182168 NUsed= 186809 NTot= 186825 NSgBfM= 184 184 184 184. Leave Link 302 at Fri May 30 23:50:37 2008, MaxMem= 62914560 cpu: 11.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 30 23:50:37 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 7487.52034783536 Leave Link 401 at Fri May 30 23:51:07 2008, MaxMem= 62914560 cpu: 28.0 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186809 LGW= 186808. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.061892460392 Grad=1.033D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770618924604D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770619722987D+02 DE=-7.98D-05 ILin= 3 X=4.243D-01 Y=-9.770619980405D+02 DE=-1.06D-04 ILin= 4 X=6.000D-01 Y=-9.770620271162D+02 DE=-1.35D-04 ILin= 5 X=8.485D-01 Y=-9.770620535776D+02 DE=-1.61D-04 ILin= 6 X=1.200D+00 Y=-9.770620616825D+02 DE=-1.69D-04 ILin= 7 X=1.697D+00 Y=-9.770620145055D+02 DE=-1.22D-04 An expanding polynomial of degree 7 produced 1.1072 Iteration 2 EE= -977.062062879852 Delta-E= -0.000170419460 Grad=9.742D-04 QCNR: CnvC1=9.74D-09 CnvC2=9.74D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.72D-05 Max=6.96D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.18D-05 Max=2.35D-04 LinEq1: Iter= 2 NonCon= 1 RMS=5.78D-06 Max=1.44D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.63D-06 Max=9.35D-05 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-06 Max=6.81D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.26D-06 Max=4.39D-05 LinEq1: Iter= 6 NonCon= 1 RMS=7.78D-07 Max=1.84D-05 LinEq1: Iter= 7 NonCon= 1 RMS=4.81D-07 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.91D-07 Max=4.59D-06 LinEq1: Iter= 9 NonCon= 1 RMS=8.36D-08 Max=2.79D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.31D-08 Max=7.06D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.57D-08 Max=3.68D-07 LinEq1: Iter= 12 NonCon= 1 RMS=6.04D-09 Max=1.22D-07 LinEq1: Iter= 13 NonCon= 0 RMS=3.96D-09 Max=9.67D-08 Linear equations converged to 9.742D-09 9.742D-08 after 13 iterations. Angle between quadratic step and gradient= 39.76 degrees. ILin= 1 X=0.000D+00 Y=-9.770620628799D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770620639856D+02 DE=-1.11D-06 ILin= 3 X=1.414D+00 Y=-9.770620637959D+02 DE=-9.16D-07 An expanding polynomial of degree 3 produced 1.0000 Iteration 3 EE= -977.062063985601 Delta-E= -0.000001105749 Grad=1.325D-05 QCNR: CnvC1=1.32D-10 CnvC2=1.32D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.66D-08 Max=1.22D-07 LinEq1: Iter= 1 NonCon= 1 RMS=3.18D-09 Max=5.98D-08 LinEq1: Iter= 2 NonCon= 1 RMS=1.64D-09 Max=3.55D-08 LinEq1: Iter= 3 NonCon= 1 RMS=1.29D-09 Max=3.43D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.01D-09 Max=2.92D-08 LinEq1: Iter= 5 NonCon= 1 RMS=4.49D-10 Max=8.44D-09 LinEq1: Iter= 6 NonCon= 1 RMS=1.89D-10 Max=6.32D-09 LinEq1: Iter= 7 NonCon= 1 RMS=1.14D-10 Max=4.07D-09 LinEq1: Iter= 8 NonCon= 1 RMS=7.64D-11 Max=2.11D-09 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-11 Max=9.35D-10 Linear equations converged to 1.325D-10 1.325D-09 after 9 iterations. Angle between quadratic step and gradient= 40.32 degrees. ILin= 1 X=0.000D+00 Y=-9.770620639856D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770620639856D+02 DE=-1.93D-11 Iteration 4 EE= -977.062063985621 Delta-E= -0.000000000020 Grad=9.448D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062063986 a.u. after 4 cycles Convg = 0.9448D-07 34 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 00:09:11 2008, MaxMem= 62914560 cpu: 1079.3 (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= 3240 NPrTT= 20363 LenC2= 3059 LenP2D= 13231. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 00:09:28 2008, MaxMem= 62914560 cpu: 16.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 00:09:29 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 00:11:12 2008, MaxMem= 62914560 cpu: 102.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.00221169D+00-1.93096643D-01 2.82450906D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005868 -0.000089847 -0.000065135 2 6 0.000059972 -0.000057168 -0.000002464 3 6 0.000002316 0.000030356 0.000108688 4 6 -0.000091037 0.000010171 -0.000066007 5 6 0.000097465 -0.000164505 -0.000068035 6 7 -0.000196979 0.000345809 0.000172534 7 1 0.000013403 0.000003166 -0.000045141 8 1 0.000003943 0.000006636 -0.000008060 9 1 0.000005114 0.000020272 -0.000006979 10 1 0.000011231 -0.000001900 -0.000022674 11 1 -0.000011797 0.000018251 -0.000018245 12 47 -0.000094173 -0.000046942 -0.000277395 13 47 0.000272706 -0.000240191 0.000278245 14 47 -0.000074688 0.000256344 -0.000565421 15 47 0.000253347 0.000142407 -0.000121984 16 47 -0.000244956 -0.000232858 0.000708073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708073 RMS 0.000187181 Leave Link 716 at Sat May 31 00:11:13 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000671566 RMS 0.000116081 Search for a local minimum. Step number 12 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 Trust test= 1.47D+00 RLast= 6.57D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00087 0.00306 0.00583 0.01510 0.01937 Eigenvalues --- 0.01994 0.02015 0.02024 0.02044 0.02077 Eigenvalues --- 0.02114 0.02144 0.02172 0.02487 0.06031 Eigenvalues --- 0.06397 0.08456 0.08749 0.09729 0.10047 Eigenvalues --- 0.15999 0.16000 0.16000 0.16006 0.16021 Eigenvalues --- 0.18905 0.22000 0.22019 0.23485 0.23717 Eigenvalues --- 0.24903 0.35272 0.35364 0.35387 0.35399 Eigenvalues --- 0.35466 0.41131 0.41912 0.44493 0.45247 Eigenvalues --- 0.50235 0.515921000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.33744684D-05. Quartic linear search produced a step of 1.06948. Iteration 1 RMS(Cart)= 0.01755636 RMS(Int)= 0.00034493 Iteration 2 RMS(Cart)= 0.00023979 RMS(Int)= 0.00012163 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65088 0.00005 -0.00002 0.00007 0.00004 2.65093 R2 2.57798 -0.00007 0.00001 -0.00010 -0.00010 2.57789 R3 2.05031 0.00000 0.00000 0.00001 0.00001 2.05032 R4 2.66039 -0.00003 -0.00010 -0.00007 -0.00017 2.66022 R5 2.05030 0.00002 0.00002 0.00000 0.00002 2.05032 R6 2.65999 0.00005 0.00008 0.00007 0.00015 2.66014 R7 2.05220 0.00000 0.00000 0.00000 -0.00001 2.05219 R8 2.65151 -0.00005 -0.00009 -0.00010 -0.00019 2.65132 R9 2.05032 0.00001 0.00000 0.00000 0.00001 2.05032 R10 2.57656 0.00015 0.00015 0.00020 0.00035 2.57691 R11 2.05025 0.00000 -0.00001 -0.00001 -0.00001 2.05024 R12 4.24016 -0.00012 -0.00146 -0.00071 -0.00217 4.23799 R13 5.11965 -0.00038 0.00150 -0.00277 -0.00135 5.11830 R14 5.38054 0.00009 0.00258 0.00161 0.00427 5.38481 R15 5.19270 -0.00012 -0.00663 -0.00216 -0.00863 5.18407 R16 9.79877 -0.00003 -0.02514 0.00889 -0.01643 9.78234 R17 5.38770 -0.00028 -0.00634 -0.00496 -0.01120 5.37649 R18 5.33803 0.00067 -0.00005 0.00877 0.00867 5.34671 R19 5.03502 0.00014 -0.00151 0.00138 -0.00001 5.03501 A1 2.13143 0.00002 0.00006 0.00006 0.00012 2.13155 A2 2.11193 -0.00001 -0.00002 -0.00005 -0.00007 2.11186 A3 2.03983 -0.00001 -0.00004 -0.00001 -0.00005 2.03977 A4 2.07648 0.00001 0.00005 -0.00002 0.00003 2.07651 A5 2.08963 -0.00002 -0.00002 -0.00007 -0.00009 2.08954 A6 2.11708 0.00001 -0.00002 0.00008 0.00006 2.11714 A7 2.07576 -0.00001 -0.00005 -0.00001 -0.00006 2.07569 A8 2.10346 0.00001 0.00002 0.00006 0.00008 2.10354 A9 2.10397 -0.00001 0.00003 -0.00005 -0.00002 2.10395 A10 2.07652 0.00001 0.00003 0.00004 0.00006 2.07658 A11 2.11705 -0.00001 0.00005 -0.00007 -0.00002 2.11703 A12 2.08962 0.00000 -0.00008 0.00004 -0.00004 2.08958 A13 2.13153 0.00000 0.00004 -0.00002 0.00002 2.13155 A14 2.11175 0.00002 -0.00002 0.00008 0.00005 2.11180 A15 2.03991 -0.00001 -0.00001 -0.00006 -0.00007 2.03984 A16 2.07465 -0.00003 -0.00012 -0.00005 -0.00017 2.07448 A17 2.09499 0.00017 -0.00119 0.00078 -0.00040 2.09459 A18 2.11339 -0.00014 0.00131 -0.00075 0.00057 2.11396 A19 2.75812 -0.00004 -0.00494 -0.00026 -0.00535 2.75277 A20 2.49154 0.00004 0.00684 0.00062 0.00738 2.49892 A21 1.42498 -0.00008 -0.00058 -0.00349 -0.00411 1.42086 A22 2.59968 -0.00025 -0.01445 -0.00466 -0.01898 2.58069 A23 2.65702 0.00005 -0.00757 -0.00136 -0.00923 2.64779 A24 1.39916 0.00012 0.00137 -0.00074 0.00056 1.39972 A25 2.28643 0.00003 0.02124 -0.00422 0.01744 2.30387 A26 2.65552 0.00005 0.00505 0.00002 0.00571 2.66123 D1 -0.00105 0.00001 0.00000 0.00011 0.00011 -0.00095 D2 3.13987 -0.00001 0.00034 -0.00009 0.00024 3.14012 D3 -3.14068 0.00001 -0.00030 -0.00002 -0.00032 -3.14100 D4 0.00024 0.00000 0.00004 -0.00022 -0.00018 0.00006 D5 0.00037 -0.00002 0.00043 -0.00068 -0.00026 0.00011 D6 -3.12271 0.00000 0.00004 0.00016 0.00020 -3.12251 D7 3.14008 -0.00002 0.00072 -0.00056 0.00015 3.14023 D8 0.01700 0.00000 0.00033 0.00028 0.00061 0.01761 D9 0.00048 0.00001 -0.00050 0.00081 0.00031 0.00080 D10 -3.14138 -0.00002 0.00053 -0.00084 -0.00031 3.14149 D11 -3.14043 0.00002 -0.00084 0.00101 0.00017 -3.14026 D12 0.00089 -0.00001 0.00019 -0.00064 -0.00045 0.00044 D13 0.00070 -0.00002 0.00056 -0.00114 -0.00057 0.00013 D14 3.14037 -0.00002 0.00063 -0.00098 -0.00035 3.14002 D15 -3.14062 0.00001 -0.00047 0.00052 0.00005 -3.14057 D16 -0.00095 0.00001 -0.00040 0.00068 0.00027 -0.00068 D17 -0.00143 0.00001 -0.00014 0.00058 0.00044 -0.00099 D18 3.13792 0.00000 0.00049 0.00007 0.00056 3.13848 D19 -3.14113 0.00001 -0.00021 0.00042 0.00021 -3.14091 D20 -0.00178 0.00000 0.00042 -0.00009 0.00033 -0.00145 D21 0.00089 0.00001 -0.00036 0.00034 -0.00002 0.00087 D22 3.12377 -0.00001 0.00001 -0.00050 -0.00049 3.12328 D23 -3.13854 0.00002 -0.00096 0.00082 -0.00014 -3.13868 D24 -0.01566 0.00001 -0.00060 -0.00001 -0.00061 -0.01627 D25 1.14125 -0.00003 -0.02667 -0.00093 -0.02764 1.11361 D26 -1.98880 0.00005 -0.00373 0.00682 0.00313 -1.98567 D27 -1.98142 -0.00001 -0.02705 -0.00008 -0.02717 -2.00859 D28 1.17173 0.00006 -0.00411 0.00767 0.00360 1.17533 D29 2.91725 -0.00002 0.00685 0.00612 0.01288 2.93013 D30 -0.93864 0.00006 -0.02914 0.00908 -0.01954 -0.95818 D31 1.07310 0.00030 0.03173 0.00507 0.03668 1.10979 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.112019 0.001800 NO RMS Displacement 0.017596 0.001200 NO Predicted change in Energy=-1.365488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 00:11:16 2008, MaxMem= 62914560 cpu: 2.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.588735 1.553341 0.437437 2 6 0 5.952774 1.375774 0.712647 3 6 0 6.592462 0.205197 0.262931 4 6 0 5.842730 -0.749610 -0.449683 5 6 0 4.482211 -0.504618 -0.689331 6 7 0 3.861577 0.628571 -0.253198 7 1 0 7.647501 0.041985 0.461920 8 1 0 4.063173 2.443122 0.767981 9 1 0 6.493859 2.137489 1.264198 10 1 0 6.297136 -1.664517 -0.815265 11 1 0 3.874329 -1.216750 -1.237453 12 47 0 1.692868 1.001944 -0.685354 13 47 0 -0.476313 2.229244 -1.745686 14 47 0 -0.940119 0.078345 -0.107342 15 47 0 -2.776822 -2.094142 -0.068456 16 47 0 -1.979215 -1.072354 2.259390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402809 0.000000 3 C 2.421336 1.407727 0.000000 4 C 2.768225 2.424950 1.407685 0.000000 5 C 2.348648 2.768388 2.421529 1.403019 0.000000 6 N 1.364160 2.421626 2.811293 2.421354 1.363640 7 H 3.411868 2.171165 1.085974 2.171369 3.412215 8 H 1.084982 2.170918 3.414775 3.852670 3.314894 9 H 2.157374 1.084984 2.178534 3.420044 3.852756 10 H 3.852597 3.420011 2.178430 1.084984 2.157586 11 H 3.314971 3.852792 3.414870 2.171037 1.084938 12 Ag 3.154479 4.498995 5.053719 4.510524 3.170201 13 Ag 5.556759 6.935775 7.622263 7.105174 5.759934 14 Ag 5.748097 7.061705 7.542743 6.841764 5.484543 15 Ag 8.234773 9.426361 9.652993 8.732111 7.456919 16 Ag 7.304228 8.444063 8.893348 8.284085 7.125118 6 7 8 9 10 6 N 0.000000 7 H 3.897267 0.000000 8 H 2.091899 4.325105 0.000000 9 H 3.392378 2.523029 2.499575 0.000000 10 H 3.392067 2.523259 4.936594 4.337985 0.000000 11 H 2.091442 4.325402 4.177570 4.936710 2.499747 12 Ag 2.242647 6.139658 3.131696 5.304689 5.322234 13 Ag 4.858700 8.697929 5.193380 7.592833 7.868079 14 Ag 4.835319 8.606543 5.602793 7.834872 7.477739 15 Ag 7.177440 10.654147 8.250571 10.277558 9.114769 16 Ag 6.581877 9.856283 7.147960 9.115179 8.848850 11 12 13 14 15 11 H 0.000000 12 Ag 3.160092 0.000000 13 Ag 5.573263 2.708490 0.000000 14 Ag 5.112077 2.849518 2.743292 0.000000 15 Ag 6.809859 5.472151 5.176592 2.845117 0.000000 16 Ag 6.820025 5.143775 5.403693 2.829356 2.664413 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2923156 0.1054453 0.0875580 Leave Link 202 at Sat May 31 00:11:18 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.4891657874 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 00:11:18 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13236. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1024 NPtTot= 182168 NUsed= 186809 NTot= 186825 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 00:11:30 2008, MaxMem= 62914560 cpu: 11.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 00:11:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 7487.57895813560 Leave Link 401 at Sat May 31 00:12:00 2008, MaxMem= 62914560 cpu: 28.1 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186809 LGW= 186808. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.061956617144 Grad=8.860D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.33D-04 Max=2.75D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-05 Max=2.00D-04 LinEq1: Iter= 2 NonCon= 1 RMS=8.00D-06 Max=2.17D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.35D-06 Max=9.77D-05 LinEq1: Iter= 4 NonCon= 1 RMS=2.12D-06 Max=6.24D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.17D-06 Max=2.51D-05 LinEq1: Iter= 6 NonCon= 1 RMS=6.96D-07 Max=1.70D-05 LinEq1: Iter= 7 NonCon= 1 RMS=4.72D-07 Max=1.01D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.58D-07 Max=7.54D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.37D-07 Max=2.50D-06 LinEq1: Iter= 10 NonCon= 1 RMS=7.45D-08 Max=1.69D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.75D-08 Max=6.25D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.48D-08 Max=4.26D-07 LinEq1: Iter= 13 NonCon= 1 RMS=7.44D-09 Max=1.74D-07 LinEq1: Iter= 14 NonCon= 0 RMS=3.42D-09 Max=6.55D-08 Linear equations converged to 1.201D-08 1.201D-07 after 14 iterations. Angle between quadratic step and gradient= 36.83 degrees. ILin= 1 X=0.000D+00 Y=-9.770619566171D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770620835144D+02 DE=-1.27D-04 ILin= 3 X=1.414D+00 Y=-9.770620617290D+02 DE=-1.05D-04 An expanding polynomial of degree 3 produced 0.9999 Iteration 2 EE= -977.062083514384 Delta-E= -0.000126897241 Grad=4.376D-05 QCNR: CnvC1=4.38D-10 CnvC2=4.38D-09 LinEq1: Iter= 0 NonCon= 1 RMS=5.04D-07 Max=1.28D-05 LinEq1: Iter= 1 NonCon= 1 RMS=1.26D-07 Max=5.26D-06 LinEq1: Iter= 2 NonCon= 1 RMS=7.20D-08 Max=2.45D-06 LinEq1: Iter= 3 NonCon= 1 RMS=3.56D-08 Max=8.16D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.84D-08 Max=7.94D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.79D-08 Max=5.99D-07 LinEq1: Iter= 6 NonCon= 1 RMS=9.80D-09 Max=2.30D-07 LinEq1: Iter= 7 NonCon= 1 RMS=4.88D-09 Max=1.37D-07 LinEq1: Iter= 8 NonCon= 1 RMS=2.50D-09 Max=1.01D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.61D-09 Max=2.93D-08 LinEq1: Iter= 10 NonCon= 1 RMS=4.19D-10 Max=1.34D-08 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-10 Max=4.36D-09 Linear equations converged to 4.376D-10 4.376D-09 after 11 iterations. Angle between quadratic step and gradient= 40.15 degrees. ILin= 1 X=0.000D+00 Y=-9.770620835144D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770620835154D+02 DE=-9.93D-10 Iteration 3 EE= -977.062083515377 Delta-E= -0.000000000993 Grad=6.250D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062083515 a.u. after 3 cycles Convg = 0.6250D-06 30 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 00:27:55 2008, MaxMem= 62914560 cpu: 951.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13236. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 00:28:12 2008, MaxMem= 62914560 cpu: 16.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 00:28:13 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 00:29:55 2008, MaxMem= 62914560 cpu: 101.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.99457441D+00-1.90271018D-01 2.83532349D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028655 -0.000066140 -0.000019377 2 6 0.000036166 -0.000025142 0.000030831 3 6 0.000006731 -0.000001435 0.000007696 4 6 -0.000034309 -0.000000315 -0.000014045 5 6 0.000003267 -0.000060017 -0.000042595 6 7 -0.000006572 0.000141948 0.000120351 7 1 0.000009198 -0.000004486 -0.000028618 8 1 0.000008502 0.000011583 -0.000017721 9 1 0.000003325 0.000013407 -0.000011461 10 1 0.000012338 -0.000002377 -0.000014213 11 1 -0.000005049 0.000019562 -0.000027849 12 47 -0.000221713 0.000036163 -0.000184237 13 47 0.000252187 0.000008908 0.000047200 14 47 0.000039624 0.000108701 -0.000297223 15 47 0.000058260 -0.000059257 -0.000150967 16 47 -0.000133300 -0.000121101 0.000602227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602227 RMS 0.000123339 Leave Link 716 at Sat May 31 00:29:56 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000469185 RMS 0.000080601 Search for a local minimum. Step number 13 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 Trust test= 1.43D+00 RLast= 6.98D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00086 0.00303 0.00516 0.01482 0.01856 Eigenvalues --- 0.01992 0.02015 0.02021 0.02046 0.02080 Eigenvalues --- 0.02096 0.02121 0.02154 0.02337 0.05181 Eigenvalues --- 0.06184 0.08076 0.08879 0.09333 0.10178 Eigenvalues --- 0.15999 0.16000 0.16000 0.16006 0.16020 Eigenvalues --- 0.18754 0.22000 0.22019 0.23496 0.23842 Eigenvalues --- 0.24938 0.35272 0.35364 0.35387 0.35399 Eigenvalues --- 0.35465 0.41134 0.41915 0.44495 0.45256 Eigenvalues --- 0.50238 0.515291000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.17588751D-06. Quartic linear search produced a step of 0.85506. Iteration 1 RMS(Cart)= 0.01583326 RMS(Int)= 0.00035926 Iteration 2 RMS(Cart)= 0.00023949 RMS(Int)= 0.00009254 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65093 0.00004 0.00004 0.00006 0.00009 2.65102 R2 2.57789 -0.00004 -0.00008 -0.00004 -0.00013 2.57776 R3 2.05032 0.00000 0.00001 0.00001 0.00001 2.05033 R4 2.66022 0.00001 -0.00015 0.00004 -0.00010 2.66011 R5 2.05032 0.00001 0.00002 0.00000 0.00002 2.05034 R6 2.66014 0.00001 0.00013 -0.00002 0.00011 2.66025 R7 2.05219 0.00001 0.00000 0.00001 0.00000 2.05220 R8 2.65132 -0.00001 -0.00016 0.00001 -0.00016 2.65117 R9 2.05032 0.00001 0.00000 0.00001 0.00001 2.05034 R10 2.57691 0.00005 0.00030 -0.00002 0.00028 2.57718 R11 2.05024 0.00000 -0.00001 0.00000 -0.00001 2.05023 R12 4.23799 0.00001 -0.00186 0.00064 -0.00123 4.23676 R13 5.11830 -0.00026 -0.00115 -0.00206 -0.00322 5.11508 R14 5.38481 -0.00001 0.00365 -0.00092 0.00279 5.38760 R15 5.18407 0.00005 -0.00738 0.00260 -0.00477 5.17930 R16 9.78234 0.00009 -0.01405 0.02458 0.01048 9.79282 R17 5.37649 -0.00016 -0.00958 0.00123 -0.00836 5.36813 R18 5.34671 0.00047 0.00742 0.00417 0.01154 5.35825 R19 5.03501 0.00022 -0.00001 0.00212 0.00223 5.03724 A1 2.13155 0.00000 0.00010 -0.00002 0.00008 2.13163 A2 2.11186 0.00000 -0.00006 -0.00001 -0.00006 2.11179 A3 2.03977 0.00000 -0.00005 0.00003 -0.00002 2.03976 A4 2.07651 0.00000 0.00003 -0.00001 0.00002 2.07653 A5 2.08954 -0.00001 -0.00008 -0.00003 -0.00011 2.08943 A6 2.11714 0.00001 0.00005 0.00004 0.00009 2.11723 A7 2.07569 0.00000 -0.00005 0.00001 -0.00005 2.07565 A8 2.10354 0.00001 0.00007 0.00003 0.00011 2.10365 A9 2.10395 -0.00001 -0.00002 -0.00004 -0.00006 2.10388 A10 2.07658 0.00000 0.00005 -0.00001 0.00004 2.07662 A11 2.11703 -0.00001 -0.00002 -0.00005 -0.00007 2.11696 A12 2.08958 0.00001 -0.00004 0.00006 0.00003 2.08960 A13 2.13155 0.00000 0.00002 0.00001 0.00003 2.13157 A14 2.11180 0.00001 0.00005 0.00001 0.00006 2.11186 A15 2.03984 -0.00001 -0.00006 -0.00002 -0.00009 2.03975 A16 2.07448 0.00000 -0.00015 0.00003 -0.00012 2.07436 A17 2.09459 0.00012 -0.00034 -0.00001 -0.00035 2.09424 A18 2.11396 -0.00012 0.00049 -0.00001 0.00047 2.11443 A19 2.75277 0.00004 -0.00457 -0.00153 -0.00627 2.74650 A20 2.49892 -0.00008 0.00631 0.00054 0.00675 2.50567 A21 1.42086 -0.00008 -0.00352 -0.00654 -0.01016 1.41070 A22 2.58069 -0.00015 -0.01623 -0.00733 -0.02329 2.55741 A23 2.64779 0.00004 -0.00790 -0.00285 -0.01083 2.63696 A24 1.39972 0.00009 0.00048 -0.00406 -0.00366 1.39606 A25 2.30387 0.00001 0.01491 -0.00389 0.01136 2.31523 A26 2.66123 0.00004 0.00489 -0.00107 0.00433 2.66556 D1 -0.00095 0.00001 0.00009 0.00016 0.00025 -0.00069 D2 3.14012 -0.00001 0.00021 -0.00014 0.00006 3.14018 D3 -3.14100 0.00002 -0.00027 0.00051 0.00024 -3.14076 D4 0.00006 0.00000 -0.00016 0.00021 0.00005 0.00011 D5 0.00011 -0.00001 -0.00022 0.00018 -0.00004 0.00008 D6 -3.12251 0.00000 0.00017 -0.00041 -0.00024 -3.12275 D7 3.14023 -0.00002 0.00013 -0.00016 -0.00003 3.14021 D8 0.01761 -0.00001 0.00052 -0.00075 -0.00023 0.01738 D9 0.00080 0.00000 0.00027 -0.00065 -0.00038 0.00042 D10 3.14149 -0.00001 -0.00026 0.00023 -0.00003 3.14147 D11 -3.14026 0.00001 0.00015 -0.00034 -0.00019 -3.14045 D12 0.00044 0.00000 -0.00038 0.00054 0.00016 0.00060 D13 0.00013 0.00000 -0.00049 0.00080 0.00030 0.00043 D14 3.14002 -0.00001 -0.00030 0.00042 0.00013 3.14015 D15 -3.14057 0.00001 0.00004 -0.00009 -0.00005 -3.14062 D16 -0.00068 0.00000 0.00024 -0.00046 -0.00023 -0.00090 D17 -0.00099 0.00000 0.00038 -0.00047 -0.00009 -0.00108 D18 3.13848 -0.00001 0.00048 -0.00059 -0.00012 3.13836 D19 -3.14091 0.00001 0.00018 -0.00010 0.00008 -3.14083 D20 -0.00145 -0.00001 0.00028 -0.00022 0.00006 -0.00139 D21 0.00087 0.00001 -0.00002 -0.00003 -0.00005 0.00082 D22 3.12328 0.00000 -0.00042 0.00057 0.00015 3.12343 D23 -3.13868 0.00002 -0.00012 0.00009 -0.00002 -3.13870 D24 -0.01627 0.00002 -0.00052 0.00069 0.00017 -0.01609 D25 1.11361 0.00001 -0.02363 -0.00646 -0.03008 1.08352 D26 -1.98567 0.00004 0.00267 0.00289 0.00555 -1.98012 D27 -2.00859 0.00001 -0.02323 -0.00707 -0.03028 -2.03887 D28 1.17533 0.00005 0.00308 0.00228 0.00535 1.18067 D29 2.93013 -0.00002 0.01101 0.00692 0.01792 2.94806 D30 -0.95818 0.00003 -0.01671 0.01237 -0.00401 -0.96219 D31 1.10979 0.00016 0.03137 0.00885 0.04022 1.15001 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.089171 0.001800 NO RMS Displacement 0.015837 0.001200 NO Predicted change in Energy=-6.912502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 00:29:59 2008, MaxMem= 62914560 cpu: 2.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.588646 1.551605 0.434378 2 6 0 5.953483 1.377175 0.707890 3 6 0 6.594780 0.207102 0.259328 4 6 0 5.845684 -0.750656 -0.450105 5 6 0 4.484399 -0.508801 -0.688096 6 7 0 3.862152 0.624173 -0.253247 7 1 0 7.650430 0.046222 0.456973 8 1 0 4.061949 2.441080 0.763962 9 1 0 6.493846 2.141066 1.257149 10 1 0 6.301343 -1.665379 -0.814608 11 1 0 3.876999 -1.223165 -1.233833 12 47 0 1.692656 0.993094 -0.681891 13 47 0 -0.470959 2.243660 -1.721865 14 47 0 -0.946808 0.085274 -0.101139 15 47 0 -2.745310 -2.113464 -0.079508 16 47 0 -2.026403 -1.055964 2.259348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402859 0.000000 3 C 2.421343 1.407672 0.000000 4 C 2.768187 2.424920 1.407743 0.000000 5 C 2.348636 2.768373 2.421537 1.402937 0.000000 6 N 1.364094 2.421665 2.811394 2.421427 1.363787 7 H 3.411921 2.171180 1.085975 2.171385 3.412182 8 H 1.084989 2.170930 3.414754 3.852641 3.314926 9 H 2.157360 1.084992 2.178543 3.420071 3.852746 10 H 3.852568 3.419962 2.178447 1.084991 2.157536 11 H 3.314924 3.852771 3.414899 2.170995 1.084933 12 Ag 3.153530 4.498184 5.053168 4.510214 3.170104 13 Ag 5.543278 6.923003 7.615600 7.105159 5.761970 14 Ag 5.751361 7.066650 7.551181 6.852627 5.495039 15 Ag 8.214848 9.406038 9.630011 8.706306 7.430613 16 Ag 7.340899 8.485621 8.939810 8.330912 7.167800 6 7 8 9 10 6 N 0.000000 7 H 3.897369 0.000000 8 H 2.091837 4.325133 0.000000 9 H 3.392355 2.523160 2.499473 0.000000 10 H 3.392171 2.523199 4.936575 4.338002 0.000000 11 H 2.091513 4.325385 4.177569 4.936693 2.499749 12 Ag 2.241998 6.139108 3.130608 5.303692 5.322132 13 Ag 4.853394 8.690974 5.173545 7.575854 7.871961 14 Ag 4.841451 8.615423 5.602308 7.838020 7.490628 15 Ag 7.154257 10.631249 8.233716 10.259127 9.087523 16 Ag 6.618993 9.904769 7.178685 9.155329 8.897861 11 12 13 14 15 11 H 0.000000 12 Ag 3.160348 0.000000 13 Ag 5.582275 2.706786 0.000000 14 Ag 5.124853 2.850996 2.740769 0.000000 15 Ag 6.780860 5.450606 5.182137 2.840691 0.000000 16 Ag 6.861517 5.165358 5.399721 2.835463 2.665592 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2925238 0.1050774 0.0876746 Leave Link 202 at Sat May 31 00:30:01 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.3156703297 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 00:30:02 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3055 LenP2D= 13228. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1024 NPtTot= 182168 NUsed= 186809 NTot= 186825 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 00:30:13 2008, MaxMem= 62914560 cpu: 11.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 00:30:14 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 7487.72761775554 Leave Link 401 at Sat May 31 00:30:43 2008, MaxMem= 62914560 cpu: 28.1 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186809 LGW= 186808. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.061998947771 Grad=7.706D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.21D-04 Max=2.99D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.69D-06 Max=1.74D-04 LinEq1: Iter= 2 NonCon= 1 RMS=7.24D-06 Max=1.34D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.18D-06 Max=8.24D-05 LinEq1: Iter= 4 NonCon= 1 RMS=2.61D-06 Max=6.42D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.67D-06 Max=3.85D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.74D-07 Max=3.47D-05 LinEq1: Iter= 7 NonCon= 1 RMS=4.55D-07 Max=7.86D-06 LinEq1: Iter= 8 NonCon= 1 RMS=2.72D-07 Max=6.27D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.43D-07 Max=4.13D-06 LinEq1: Iter= 10 NonCon= 1 RMS=4.13D-08 Max=7.18D-07 LinEq1: Iter= 11 NonCon= 1 RMS=2.20D-08 Max=6.06D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.14D-08 Max=3.16D-07 LinEq1: Iter= 13 NonCon= 0 RMS=4.78D-09 Max=7.19D-08 Linear equations converged to 1.201D-08 1.201D-07 after 13 iterations. Angle between quadratic step and gradient= 39.01 degrees. ILin= 1 X=0.000D+00 Y=-9.770619989478D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770620958422D+02 DE=-9.69D-05 ILin= 3 X=1.414D+00 Y=-9.770620792155D+02 DE=-8.03D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.062095842170 Delta-E= -0.000096894400 Grad=4.444D-05 QCNR: CnvC1=4.44D-10 CnvC2=4.44D-09 LinEq1: Iter= 0 NonCon= 1 RMS=5.06D-07 Max=1.18D-05 LinEq1: Iter= 1 NonCon= 1 RMS=1.24D-07 Max=5.58D-06 LinEq1: Iter= 2 NonCon= 1 RMS=6.28D-08 Max=2.39D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.86D-08 Max=6.46D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.28D-08 Max=6.85D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.56D-08 Max=5.33D-07 LinEq1: Iter= 6 NonCon= 1 RMS=7.96D-09 Max=2.00D-07 LinEq1: Iter= 7 NonCon= 1 RMS=4.19D-09 Max=1.09D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.81D-09 Max=7.23D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.43D-09 Max=3.41D-08 LinEq1: Iter= 10 NonCon= 1 RMS=3.28D-10 Max=6.68D-09 LinEq1: Iter= 11 NonCon= 0 RMS=1.36D-10 Max=2.00D-09 Linear equations converged to 4.444D-10 4.444D-09 after 11 iterations. Angle between quadratic step and gradient= 40.41 degrees. ILin= 1 X=0.000D+00 Y=-9.770620958422D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770620958432D+02 DE=-1.02D-09 Iteration 3 EE= -977.062095843187 Delta-E= -0.000000001017 Grad=4.341D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062095843 a.u. after 3 cycles Convg = 0.4341D-06 29 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 00:46:06 2008, MaxMem= 62914560 cpu: 919.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3055 LenP2D= 13228. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 00:46:24 2008, MaxMem= 62914560 cpu: 16.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 00:46:24 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 00:48:07 2008, MaxMem= 62914560 cpu: 101.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.99427773D+00-1.87014497D-01 2.89014194D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015382 -0.000035003 0.000009230 2 6 0.000012074 0.000012516 0.000012862 3 6 -0.000015089 -0.000057609 0.000023160 4 6 0.000025084 0.000011984 -0.000019850 5 6 -0.000072718 0.000020136 -0.000018443 6 7 0.000109161 -0.000049722 0.000055372 7 1 0.000009451 0.000004687 -0.000031440 8 1 0.000006612 0.000005884 -0.000013645 9 1 0.000005809 0.000005316 -0.000014634 10 1 0.000006893 -0.000000052 -0.000010869 11 1 0.000000955 0.000012446 -0.000025973 12 47 -0.000207286 0.000100308 -0.000042031 13 47 0.000121934 0.000177915 -0.000141021 14 47 0.000113310 -0.000019271 -0.000009026 15 47 -0.000038943 -0.000190307 -0.000123657 16 47 -0.000061866 0.000000770 0.000349965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349965 RMS 0.000085051 Leave Link 716 at Sat May 31 00:48:07 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000204572 RMS 0.000061827 Search for a local minimum. Step number 14 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 Trust test= 1.78D+00 RLast= 7.22D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00069 0.00185 0.00413 0.01531 0.01954 Eigenvalues --- 0.01990 0.02015 0.02023 0.02042 0.02072 Eigenvalues --- 0.02098 0.02121 0.02212 0.02660 0.04641 Eigenvalues --- 0.06186 0.07811 0.09093 0.09171 0.10345 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16020 Eigenvalues --- 0.18674 0.22002 0.22019 0.23500 0.24173 Eigenvalues --- 0.25090 0.35272 0.35364 0.35387 0.35399 Eigenvalues --- 0.35464 0.41134 0.41917 0.44533 0.45260 Eigenvalues --- 0.50266 0.515811000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.73487687D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05766659 RMS(Int)= 0.00427410 Iteration 2 RMS(Cart)= 0.00300864 RMS(Int)= 0.00062445 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00062444 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65102 0.00002 0.00019 -0.00003 0.00016 2.65118 R2 2.57776 -0.00002 -0.00025 0.00010 -0.00015 2.57761 R3 2.05033 0.00000 0.00003 -0.00001 0.00002 2.05035 R4 2.66011 0.00003 -0.00021 0.00009 -0.00012 2.65999 R5 2.05034 0.00000 0.00003 -0.00001 0.00002 2.05036 R6 2.66025 -0.00002 0.00022 -0.00010 0.00012 2.66037 R7 2.05220 0.00000 0.00000 0.00000 0.00000 2.05220 R8 2.65117 0.00002 -0.00031 0.00010 -0.00021 2.65095 R9 2.05034 0.00000 0.00003 0.00000 0.00003 2.05036 R10 2.57718 -0.00003 0.00055 -0.00032 0.00024 2.57742 R11 2.05023 0.00000 -0.00002 0.00000 -0.00001 2.05021 R12 4.23676 0.00008 -0.00245 0.00174 -0.00076 4.23601 R13 5.11508 -0.00006 -0.00644 0.00228 -0.00402 5.11107 R14 5.38760 -0.00009 0.00558 -0.00286 0.00302 5.39062 R15 5.17930 0.00015 -0.00954 0.00394 -0.00610 5.17321 R16 9.79282 0.00014 0.02095 0.04228 0.06329 9.85611 R17 5.36813 -0.00004 -0.01673 0.00624 -0.01101 5.35712 R18 5.35825 0.00020 0.02308 -0.00430 0.01846 5.37671 R19 5.03724 0.00019 0.00446 0.00144 0.00675 5.04399 A1 2.13163 -0.00001 0.00016 -0.00011 0.00005 2.13168 A2 2.11179 0.00001 -0.00013 0.00004 -0.00009 2.11170 A3 2.03976 0.00001 -0.00003 0.00007 0.00004 2.03980 A4 2.07653 0.00000 0.00003 0.00003 0.00007 2.07660 A5 2.08943 0.00000 -0.00021 0.00005 -0.00016 2.08927 A6 2.11723 0.00000 0.00018 -0.00009 0.00009 2.11732 A7 2.07565 0.00000 -0.00009 0.00001 -0.00008 2.07557 A8 2.10365 0.00000 0.00021 -0.00003 0.00019 2.10384 A9 2.10388 0.00000 -0.00012 0.00002 -0.00011 2.10378 A10 2.07662 -0.00001 0.00008 -0.00008 0.00000 2.07662 A11 2.11696 0.00000 -0.00014 0.00008 -0.00006 2.11690 A12 2.08960 0.00001 0.00006 0.00001 0.00006 2.08967 A13 2.13157 0.00000 0.00005 0.00009 0.00015 2.13172 A14 2.11186 0.00000 0.00012 -0.00014 -0.00002 2.11185 A15 2.03975 0.00000 -0.00017 0.00004 -0.00013 2.03962 A16 2.07436 0.00002 -0.00023 0.00006 -0.00018 2.07419 A17 2.09424 0.00011 -0.00070 -0.00260 -0.00330 2.09093 A18 2.11443 -0.00012 0.00094 0.00256 0.00350 2.11793 A19 2.74650 0.00013 -0.01254 -0.01058 -0.02424 2.72226 A20 2.50567 -0.00018 0.01350 0.00879 0.02157 2.52724 A21 1.41070 -0.00009 -0.02033 -0.01885 -0.04016 1.37054 A22 2.55741 -0.00013 -0.04657 -0.03620 -0.08031 2.47710 A23 2.63696 0.00000 -0.02166 -0.01679 -0.03839 2.59857 A24 1.39606 0.00003 -0.00731 -0.01257 -0.02047 1.37559 A25 2.31523 0.00007 0.02273 0.01909 0.04381 2.35905 A26 2.66556 0.00001 0.00865 0.00190 0.01385 2.67941 D1 -0.00069 0.00000 0.00050 -0.00025 0.00026 -0.00044 D2 3.14018 -0.00001 0.00013 0.00012 0.00025 3.14043 D3 -3.14076 0.00001 0.00048 -0.00055 -0.00006 -3.14083 D4 0.00011 0.00000 0.00011 -0.00018 -0.00007 0.00005 D5 0.00008 -0.00001 -0.00007 -0.00039 -0.00046 -0.00038 D6 -3.12275 0.00000 -0.00048 -0.00143 -0.00190 -3.12466 D7 3.14021 -0.00001 -0.00005 -0.00010 -0.00015 3.14005 D8 0.01738 -0.00001 -0.00046 -0.00114 -0.00160 0.01578 D9 0.00042 0.00001 -0.00076 0.00117 0.00041 0.00083 D10 3.14147 -0.00001 -0.00005 -0.00054 -0.00059 3.14087 D11 -3.14045 0.00002 -0.00038 0.00080 0.00041 -3.14004 D12 0.00060 -0.00001 0.00032 -0.00091 -0.00059 0.00001 D13 0.00043 -0.00001 0.00061 -0.00146 -0.00085 -0.00042 D14 3.14015 -0.00001 0.00025 -0.00098 -0.00073 3.13942 D15 -3.14062 0.00001 -0.00010 0.00025 0.00015 -3.14047 D16 -0.00090 0.00001 -0.00046 0.00073 0.00027 -0.00063 D17 -0.00108 0.00001 -0.00018 0.00085 0.00066 -0.00042 D18 3.13836 -0.00001 -0.00023 0.00009 -0.00014 3.13822 D19 -3.14083 0.00001 0.00017 0.00038 0.00055 -3.14028 D20 -0.00139 -0.00001 0.00012 -0.00038 -0.00025 -0.00164 D21 0.00082 0.00000 -0.00009 0.00008 -0.00001 0.00081 D22 3.12343 0.00000 0.00030 0.00108 0.00138 3.12481 D23 -3.13870 0.00002 -0.00005 0.00081 0.00076 -3.13794 D24 -0.01609 0.00001 0.00035 0.00181 0.00216 -0.01394 D25 1.08352 0.00005 -0.06017 -0.04817 -0.10790 0.97563 D26 -1.98012 0.00002 0.01109 -0.00934 0.00131 -1.97881 D27 -2.03887 0.00006 -0.06057 -0.04921 -0.10934 -2.14820 D28 1.18067 0.00003 0.01069 -0.01038 -0.00013 1.18054 D29 2.94806 -0.00006 0.03585 0.01596 0.05245 3.00051 D30 -0.96219 -0.00001 -0.00802 0.00066 -0.00569 -0.96787 D31 1.15001 0.00015 0.08043 0.06006 0.14077 1.29077 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.303037 0.001800 NO RMS Displacement 0.058574 0.001200 NO Predicted change in Energy=-5.190137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 00:48:11 2008, MaxMem= 62914560 cpu: 2.7 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.591434 1.550450 0.417878 2 6 0 5.959079 1.385189 0.683374 3 6 0 6.601750 0.211657 0.246158 4 6 0 5.851255 -0.758561 -0.444746 5 6 0 4.487227 -0.525632 -0.675154 6 7 0 3.863444 0.610714 -0.251044 7 1 0 7.659626 0.057820 0.437408 8 1 0 4.063712 2.442325 0.739271 9 1 0 6.500347 2.158824 1.217933 10 1 0 6.308048 -1.676112 -0.800662 11 1 0 3.878726 -1.249627 -1.206774 12 47 0 1.689242 0.970106 -0.661462 13 47 0 -0.454887 2.310194 -1.621706 14 47 0 -0.966665 0.108518 -0.077410 15 47 0 -2.628687 -2.187587 -0.122592 16 47 0 -2.186763 -1.015255 2.234265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402944 0.000000 3 C 2.421410 1.407609 0.000000 4 C 2.768177 2.424859 1.407805 0.000000 5 C 2.348552 2.768245 2.421491 1.402824 0.000000 6 N 1.364013 2.421701 2.811544 2.421534 1.363912 7 H 3.412057 2.171237 1.085976 2.171377 3.412085 8 H 1.084999 2.170962 3.414774 3.852645 3.314926 9 H 2.157349 1.085005 2.178552 3.420081 3.852627 10 H 3.852571 3.419898 2.178477 1.085005 2.157485 11 H 3.314798 3.852634 3.414854 2.170876 1.084926 12 Ag 3.150317 4.495819 5.052896 4.511940 3.172718 13 Ag 5.495678 6.878080 7.595321 7.111253 5.776017 14 Ag 5.763414 7.083404 7.576031 6.882644 5.523078 15 Ag 8.148324 9.336168 9.544282 8.605540 7.328278 16 Ag 7.471684 8.632621 9.093726 8.476598 7.297027 6 7 8 9 10 6 N 0.000000 7 H 3.897519 0.000000 8 H 2.091801 4.325226 0.000000 9 H 3.392314 2.523364 2.499336 0.000000 10 H 3.392306 2.523113 4.936594 4.338022 0.000000 11 H 2.091536 4.325270 4.177538 4.936562 2.499684 12 Ag 2.241598 6.138833 3.125315 5.300180 5.324961 13 Ag 4.838898 8.669398 5.099942 7.514103 7.893164 14 Ag 4.859249 8.641788 5.605204 7.850983 7.525254 15 Ag 7.070697 10.545370 8.183343 10.199390 8.977005 16 Ag 6.739848 10.066358 7.297829 9.304493 9.044851 11 12 13 14 15 11 H 0.000000 12 Ag 3.165189 0.000000 13 Ag 5.623584 2.704662 0.000000 14 Ag 5.157309 2.852594 2.737543 0.000000 15 Ag 6.663456 5.376422 5.215629 2.834865 0.000000 16 Ag 6.977524 5.229752 5.378338 2.845233 2.669163 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2931750 0.1039985 0.0880275 Leave Link 202 at Sat May 31 00:48:13 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.7315862755 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 00:48:13 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3056 LenP2D= 13221. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1023 NPtTot= 181564 NUsed= 186201 NTot= 186217 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 00:48:24 2008, MaxMem= 62914560 cpu: 10.6 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 00:48:25 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 7488.27300140534 Leave Link 401 at Sat May 31 00:49:01 2008, MaxMem= 62914560 cpu: 28.0 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186201 LGW= 186200. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.060657935504 Grad=2.977D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770606579355D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770613401572D+02 DE=-6.82D-04 ILin= 3 X=4.243D-01 Y=-9.770615594578D+02 DE=-9.02D-04 ILin= 4 X=6.000D-01 Y=-9.770618062902D+02 DE=-1.15D-03 ILin= 5 X=8.485D-01 Y=-9.770620287095D+02 DE=-1.37D-03 ILin= 6 X=1.200D+00 Y=-9.770620898133D+02 DE=-1.43D-03 ILin= 7 X=1.697D+00 Y=-9.770616688957D+02 DE=-1.01D-03 An expanding polynomial of degree 7 produced 1.0966 Iteration 2 EE= -977.062102676087 Delta-E= -0.001444740584 Grad=2.827D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.17D-05 Max=7.56D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.02D-05 Max=6.55D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.65D-05 Max=4.06D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.35D-05 Max=3.20D-04 LinEq1: Iter= 4 NonCon= 1 RMS=7.91D-06 Max=1.74D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.44D-06 Max=1.35D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.21D-06 Max=5.87D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.55D-06 Max=4.67D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.30D-07 Max=1.11D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.95D-07 Max=4.48D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.20D-07 Max=2.89D-06 LinEq1: Iter= 11 NonCon= 1 RMS=5.02D-08 Max=1.19D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.90D-08 Max=5.24D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.10D-08 Max=2.87D-07 LinEq1: Iter= 14 NonCon= 0 RMS=3.50D-09 Max=4.85D-08 Linear equations converged to 1.201D-08 1.201D-07 after 14 iterations. Angle between quadratic step and gradient= 43.81 degrees. ILin= 1 X=0.000D+00 Y=-9.770621026761D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621111565D+02 DE=-8.48D-06 ILin= 3 X=1.414D+00 Y=-9.770621097021D+02 DE=-7.03D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.770621026788D+02 DE=-2.71D-09 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.770620828138D+02 DE= 1.99D-05 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.770620348576D+02 DE= 6.78D-05 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.770619273174D+02 DE= 1.75D-04 An expanding polynomial of degree 7 produced 1.0001 Iteration 3 EE= -977.062111156467 Delta-E= -0.000008480380 Grad=1.474D-05 QCNR: CnvC1=1.47D-10 CnvC2=1.47D-09 LinEq1: Iter= 0 NonCon= 1 RMS=4.04D-08 Max=9.73D-07 LinEq1: Iter= 1 NonCon= 1 RMS=2.60D-08 Max=4.93D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.11D-08 Max=2.78D-07 LinEq1: Iter= 3 NonCon= 1 RMS=8.12D-09 Max=2.07D-07 LinEq1: Iter= 4 NonCon= 1 RMS=5.73D-09 Max=1.11D-07 LinEq1: Iter= 5 NonCon= 1 RMS=3.37D-09 Max=9.94D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.02D-09 Max=2.60D-08 LinEq1: Iter= 7 NonCon= 1 RMS=4.62D-10 Max=1.71D-08 LinEq1: Iter= 8 NonCon= 1 RMS=3.48D-10 Max=1.08D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.44D-10 Max=3.86D-09 LinEq1: Iter= 10 NonCon= 1 RMS=7.87D-11 Max=1.99D-09 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-11 Max=5.34D-10 Linear equations converged to 1.474D-10 1.474D-09 after 11 iterations. Angle between quadratic step and gradient= 66.57 degrees. ILin= 1 X=0.000D+00 Y=-9.770621111565D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621111565D+02 DE=-2.43D-11 Iteration 4 EE= -977.062111156491 Delta-E= -0.000000000025 Grad=1.463D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062111156 a.u. after 4 cycles Convg = 0.1463D-06 41 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 01:11:03 2008, MaxMem= 62914560 cpu: 1316.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3056 LenP2D= 13221. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 01:11:20 2008, MaxMem= 62914560 cpu: 16.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 01:11:21 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 01:13:03 2008, MaxMem= 62914560 cpu: 100.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.98908954D+00-1.79271185D-01 2.97746319D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040858 -0.000037178 0.000070554 2 6 -0.000040346 0.000043046 0.000029742 3 6 -0.000007329 -0.000055730 -0.000079519 4 6 0.000087113 -0.000007097 0.000039765 5 6 -0.000179442 0.000133855 -0.000077513 6 7 0.000227674 -0.000355645 -0.000040317 7 1 -0.000000140 0.000004479 0.000001365 8 1 -0.000000635 -0.000002238 -0.000012061 9 1 0.000006548 -0.000007517 -0.000015680 10 1 -0.000003303 0.000002133 0.000003977 11 1 0.000006015 -0.000010001 -0.000002065 12 47 -0.000109475 0.000369663 0.000277015 13 47 -0.000130672 0.000351749 -0.000420480 14 47 0.000215960 -0.000239129 0.000343860 15 47 -0.000074947 -0.000163314 0.000246205 16 47 -0.000037878 -0.000027076 -0.000364847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420480 RMS 0.000162088 Leave Link 716 at Sat May 31 01:13:03 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000466097 RMS 0.000114221 Search for a local minimum. Step number 15 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 Trust test= 2.95D+00 RLast= 2.53D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00053 0.00203 0.00357 0.01535 0.01899 Eigenvalues --- 0.01990 0.02015 0.02023 0.02042 0.02078 Eigenvalues --- 0.02105 0.02121 0.02200 0.03102 0.04735 Eigenvalues --- 0.06231 0.07694 0.08957 0.09512 0.10389 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16020 Eigenvalues --- 0.18626 0.22002 0.22019 0.23501 0.24569 Eigenvalues --- 0.25549 0.35271 0.35364 0.35387 0.35399 Eigenvalues --- 0.35464 0.41131 0.41917 0.44547 0.45255 Eigenvalues --- 0.50273 0.516141000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.49685418D-06. Quartic linear search produced a step of -0.18949. Iteration 1 RMS(Cart)= 0.00317179 RMS(Int)= 0.00009918 Iteration 2 RMS(Cart)= 0.00001739 RMS(Int)= 0.00009885 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65118 -0.00002 -0.00003 -0.00001 -0.00004 2.65114 R2 2.57761 0.00001 0.00003 0.00000 0.00003 2.57764 R3 2.05035 0.00000 0.00000 -0.00001 -0.00001 2.05034 R4 2.65999 0.00005 0.00002 0.00005 0.00008 2.66007 R5 2.05036 -0.00001 0.00000 0.00000 -0.00001 2.05035 R6 2.66037 -0.00005 -0.00002 -0.00004 -0.00007 2.66030 R7 2.05220 0.00000 0.00000 0.00000 0.00000 2.05220 R8 2.65095 0.00006 0.00004 0.00007 0.00011 2.65106 R9 2.05036 0.00000 0.00000 0.00000 -0.00001 2.05036 R10 2.57742 -0.00011 -0.00004 -0.00012 -0.00017 2.57726 R11 2.05021 0.00000 0.00000 0.00001 0.00001 2.05022 R12 4.23601 0.00017 0.00014 0.00105 0.00120 4.23721 R13 5.11107 0.00026 0.00076 0.00089 0.00163 5.11270 R14 5.39062 -0.00017 -0.00057 -0.00135 -0.00197 5.38866 R15 5.17321 0.00029 0.00116 0.00261 0.00384 5.17705 R16 9.85611 0.00015 -0.01199 0.01756 0.00556 9.86167 R17 5.35712 0.00016 0.00209 0.00312 0.00529 5.36241 R18 5.37671 -0.00016 -0.00350 0.00051 -0.00294 5.37377 R19 5.04399 -0.00025 -0.00128 -0.00150 -0.00291 5.04107 A1 2.13168 -0.00002 -0.00001 -0.00003 -0.00004 2.13164 A2 2.11170 0.00002 0.00002 0.00004 0.00005 2.11176 A3 2.03980 0.00000 -0.00001 0.00000 -0.00001 2.03979 A4 2.07660 -0.00001 -0.00001 0.00000 -0.00002 2.07658 A5 2.08927 0.00001 0.00003 0.00003 0.00006 2.08932 A6 2.11732 -0.00001 -0.00002 -0.00002 -0.00004 2.11728 A7 2.07557 0.00001 0.00002 0.00001 0.00003 2.07559 A8 2.10384 -0.00001 -0.00004 -0.00002 -0.00005 2.10379 A9 2.10378 0.00000 0.00002 0.00001 0.00003 2.10380 A10 2.07662 -0.00001 0.00000 -0.00003 -0.00003 2.07659 A11 2.11690 0.00001 0.00001 0.00001 0.00002 2.11691 A12 2.08967 0.00001 -0.00001 0.00003 0.00001 2.08968 A13 2.13172 0.00000 -0.00003 0.00001 -0.00002 2.13170 A14 2.11185 -0.00001 0.00000 -0.00005 -0.00005 2.11180 A15 2.03962 0.00001 0.00002 0.00004 0.00006 2.03968 A16 2.07419 0.00004 0.00003 0.00005 0.00008 2.07427 A17 2.09093 0.00015 0.00063 -0.00050 0.00013 2.09106 A18 2.11793 -0.00019 -0.00066 0.00045 -0.00021 2.11772 A19 2.72226 0.00042 0.00459 -0.00311 0.00165 2.72391 A20 2.52724 -0.00047 -0.00409 0.00214 -0.00185 2.52539 A21 1.37054 -0.00006 0.00761 -0.00755 0.00020 1.37074 A22 2.47710 -0.00005 0.01522 -0.01302 0.00180 2.47889 A23 2.59857 -0.00002 0.00727 -0.00532 0.00192 2.60049 A24 1.37559 0.00001 0.00388 -0.00404 -0.00008 1.37551 A25 2.35905 0.00026 -0.00830 0.00864 0.00004 2.35908 A26 2.67941 -0.00002 -0.00263 -0.00039 -0.00354 2.67587 D1 -0.00044 0.00000 -0.00005 -0.00005 -0.00010 -0.00054 D2 3.14043 -0.00001 -0.00005 -0.00038 -0.00042 3.14001 D3 -3.14083 0.00001 0.00001 0.00045 0.00046 -3.14036 D4 0.00005 0.00000 0.00001 0.00013 0.00014 0.00019 D5 -0.00038 0.00001 0.00009 0.00001 0.00009 -0.00029 D6 -3.12466 0.00002 0.00036 0.00007 0.00043 -3.12422 D7 3.14005 -0.00001 0.00003 -0.00048 -0.00045 3.13961 D8 0.01578 0.00001 0.00030 -0.00041 -0.00011 0.01567 D9 0.00083 -0.00001 -0.00008 -0.00018 -0.00026 0.00056 D10 3.14087 0.00000 0.00011 0.00000 0.00011 3.14098 D11 -3.14004 0.00000 -0.00008 0.00015 0.00007 -3.13997 D12 0.00001 0.00001 0.00011 0.00033 0.00044 0.00045 D13 -0.00042 0.00001 0.00016 0.00045 0.00061 0.00020 D14 3.13942 0.00001 0.00014 0.00016 0.00030 3.13972 D15 -3.14047 0.00001 -0.00003 0.00027 0.00024 -3.14023 D16 -0.00063 0.00000 -0.00005 -0.00002 -0.00007 -0.00070 D17 -0.00042 -0.00001 -0.00013 -0.00051 -0.00064 -0.00105 D18 3.13822 -0.00001 0.00003 -0.00037 -0.00034 3.13788 D19 -3.14028 -0.00001 -0.00010 -0.00023 -0.00033 -3.14061 D20 -0.00164 0.00000 0.00005 -0.00009 -0.00004 -0.00168 D21 0.00081 0.00000 0.00000 0.00028 0.00028 0.00110 D22 3.12481 -0.00001 -0.00026 0.00020 -0.00006 3.12475 D23 -3.13794 0.00000 -0.00014 0.00014 0.00000 -3.13794 D24 -0.01394 -0.00001 -0.00041 0.00007 -0.00034 -0.01428 D25 0.97563 0.00015 0.02045 -0.00818 0.01219 0.98782 D26 -1.97881 -0.00008 -0.00025 -0.00205 -0.00222 -1.98103 D27 -2.14820 0.00016 0.02072 -0.00811 0.01253 -2.13567 D28 1.18054 -0.00006 0.00002 -0.00198 -0.00188 1.17867 D29 3.00051 -0.00014 -0.00994 0.00077 -0.00929 2.99121 D30 -0.96787 -0.00001 0.00108 0.00431 0.00512 -0.96275 D31 1.29077 0.00012 -0.02667 0.02240 -0.00434 1.28643 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.016385 0.001800 NO RMS Displacement 0.003180 0.001200 NO Predicted change in Energy=-6.107988D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 01:13:06 2008, MaxMem= 62914560 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.591964 1.550799 0.419867 2 6 0 5.959512 1.384181 0.684900 3 6 0 6.601191 0.210615 0.246188 4 6 0 5.849771 -0.758357 -0.445388 5 6 0 4.485923 -0.523879 -0.675638 6 7 0 3.863182 0.612401 -0.250103 7 1 0 7.658965 0.055731 0.437160 8 1 0 4.065041 2.442877 0.741989 9 1 0 6.501597 2.156884 1.219969 10 1 0 6.305714 -1.675980 -0.802198 11 1 0 3.876799 -1.246773 -1.208054 12 47 0 1.688735 0.974075 -0.660695 13 47 0 -0.456405 2.307474 -1.630377 14 47 0 -0.964962 0.108344 -0.077808 15 47 0 -2.627748 -2.190743 -0.118826 16 47 0 -2.182391 -1.014629 2.233750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402923 0.000000 3 C 2.421415 1.407650 0.000000 4 C 2.768203 2.424884 1.407769 0.000000 5 C 2.348545 2.768252 2.421487 1.402882 0.000000 6 N 1.364028 2.421668 2.811481 2.421497 1.363825 7 H 3.412041 2.171243 1.085977 2.171361 3.412105 8 H 1.084995 2.170971 3.414801 3.852665 3.314883 9 H 2.157360 1.085000 2.178562 3.420076 3.852630 10 H 3.852595 3.419928 2.178454 1.085002 2.157543 11 H 3.314815 3.852647 3.414837 2.170905 1.084931 12 Ag 3.151025 4.496482 5.053467 4.512416 3.173066 13 Ag 5.501098 6.883093 7.597893 7.111356 5.775352 14 Ag 5.762619 7.082219 7.573777 6.879454 5.519896 15 Ag 8.149452 9.336332 9.543221 8.603878 7.327537 16 Ag 7.467494 8.628082 9.088615 8.471073 7.291898 6 7 8 9 10 6 N 0.000000 7 H 3.897458 0.000000 8 H 2.091802 4.325237 0.000000 9 H 3.392311 2.523318 2.499412 0.000000 10 H 3.392264 2.523117 4.936610 4.338016 0.000000 11 H 2.091503 4.325277 4.177514 4.936572 2.499713 12 Ag 2.242234 6.139404 3.125977 5.300903 5.325346 13 Ag 4.841205 8.672040 5.107830 7.520701 7.891771 14 Ag 4.857441 8.639449 5.605626 7.850493 7.521389 15 Ag 7.071565 10.543824 8.185650 10.199960 8.974337 16 Ag 6.735406 10.061097 7.294526 9.300424 9.038932 11 12 13 14 15 11 H 0.000000 12 Ag 3.165343 0.000000 13 Ag 5.620293 2.705524 0.000000 14 Ag 5.153295 2.851553 2.739575 0.000000 15 Ag 6.662329 5.379751 5.218570 2.837665 0.000000 16 Ag 6.972352 5.226698 5.380229 2.843677 2.667621 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2927715 0.1040593 0.0880146 Leave Link 202 at Sat May 31 01:13:09 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.6668671184 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 01:13:10 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3056 LenP2D= 13225. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1023 NPtTot= 181564 NUsed= 186201 NTot= 186217 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 01:13:21 2008, MaxMem= 62914560 cpu: 10.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 01:13:22 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 01:13:23 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186201 LGW= 186200. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062115611407 Grad=2.124D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=2.49D-05 Max=4.19D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.37D-06 Max=8.33D-05 LinEq1: Iter= 2 NonCon= 1 RMS=2.04D-06 Max=5.59D-05 LinEq1: Iter= 3 NonCon= 1 RMS=1.30D-06 Max=4.85D-05 LinEq1: Iter= 4 NonCon= 1 RMS=8.05D-07 Max=2.70D-05 LinEq1: Iter= 5 NonCon= 1 RMS=3.93D-07 Max=8.49D-06 LinEq1: Iter= 6 NonCon= 1 RMS=3.29D-07 Max=9.26D-06 LinEq1: Iter= 7 NonCon= 1 RMS=1.54D-07 Max=2.46D-06 LinEq1: Iter= 8 NonCon= 1 RMS=9.51D-08 Max=2.27D-06 LinEq1: Iter= 9 NonCon= 1 RMS=5.73D-08 Max=1.35D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.04D-08 Max=4.24D-07 LinEq1: Iter= 11 NonCon= 1 RMS=9.91D-09 Max=1.80D-07 LinEq1: Iter= 12 NonCon= 0 RMS=4.73D-09 Max=1.08D-07 Linear equations converged to 1.201D-08 1.201D-07 after 12 iterations. Angle between quadratic step and gradient= 37.36 degrees. ILin= 1 X=0.000D+00 Y=-9.770621156114D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621212014D+02 DE=-5.59D-06 ILin= 3 X=1.414D+00 Y=-9.770621202425D+02 DE=-4.63D-06 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.062121201414 Delta-E= -0.000005590007 Grad=1.367D-05 QCNR: CnvC1=1.37D-10 CnvC2=1.37D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.06D-08 Max=2.75D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.29D-08 Max=3.24D-07 LinEq1: Iter= 2 NonCon= 1 RMS=2.22D-09 Max=8.49D-08 LinEq1: Iter= 3 NonCon= 1 RMS=9.29D-10 Max=2.06D-08 LinEq1: Iter= 4 NonCon= 1 RMS=6.23D-10 Max=2.10D-08 LinEq1: Iter= 5 NonCon= 1 RMS=3.88D-10 Max=1.02D-08 LinEq1: Iter= 6 NonCon= 1 RMS=2.63D-10 Max=1.12D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.72D-10 Max=4.65D-09 LinEq1: Iter= 8 NonCon= 1 RMS=8.82D-11 Max=2.02D-09 LinEq1: Iter= 9 NonCon= 1 RMS=6.54D-11 Max=1.68D-09 LinEq1: Iter= 10 NonCon= 0 RMS=1.79D-11 Max=4.43D-10 Linear equations converged to 1.367D-10 1.367D-09 after 10 iterations. Angle between quadratic step and gradient= 40.48 degrees. ILin= 1 X=0.000D+00 Y=-9.770621212014D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621212014D+02 DE=-2.16D-11 Iteration 3 EE= -977.062121201436 Delta-E= -0.000000000022 Grad=1.196D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062121201 a.u. after 3 cycles Convg = 0.1196D-06 27 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 01:27:02 2008, MaxMem= 62914560 cpu: 815.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3056 LenP2D= 13225. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 01:27:19 2008, MaxMem= 62914560 cpu: 16.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 01:27:20 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 01:29:02 2008, MaxMem= 62914560 cpu: 100.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.98924659D+00-1.80146914D-01 2.94411107D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046760 -0.000031408 0.000032662 2 6 -0.000017546 0.000035132 -0.000002197 3 6 -0.000015685 -0.000051280 -0.000014188 4 6 0.000058587 0.000012872 -0.000008228 5 6 -0.000136212 0.000060444 -0.000042628 6 7 0.000126829 -0.000259295 -0.000039545 7 1 0.000001342 0.000005319 -0.000005700 8 1 -0.000003572 -0.000009447 0.000010194 9 1 0.000003704 -0.000008163 -0.000004839 10 1 -0.000001978 0.000003222 -0.000002827 11 1 0.000003662 -0.000005080 -0.000000575 12 47 -0.000064866 0.000354109 0.000225119 13 47 -0.000096734 0.000213607 -0.000302988 14 47 0.000162110 -0.000206009 0.000217990 15 47 -0.000024983 -0.000127783 0.000119448 16 47 -0.000041419 0.000013761 -0.000181699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354109 RMS 0.000114684 Leave Link 716 at Sat May 31 01:29:02 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000427848 RMS 0.000095285 Search for a local minimum. Step number 16 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 Trust test= 1.64D+00 RLast= 2.39D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00054 0.00189 0.00305 0.00582 0.01537 Eigenvalues --- 0.01990 0.02015 0.02027 0.02042 0.02086 Eigenvalues --- 0.02109 0.02155 0.02191 0.02927 0.04921 Eigenvalues --- 0.06209 0.07559 0.08865 0.09088 0.10145 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16019 Eigenvalues --- 0.18197 0.20547 0.22003 0.22020 0.23507 Eigenvalues --- 0.25016 0.35271 0.35364 0.35387 0.35399 Eigenvalues --- 0.35463 0.41131 0.41915 0.44521 0.45251 Eigenvalues --- 0.50254 0.515731000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.68257730D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04048791 RMS(Int)= 0.00268800 Iteration 2 RMS(Cart)= 0.00228888 RMS(Int)= 0.00033225 Iteration 3 RMS(Cart)= 0.00000669 RMS(Int)= 0.00033222 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65114 -0.00001 -0.00008 0.00000 -0.00008 2.65106 R2 2.57764 0.00001 0.00006 -0.00001 0.00005 2.57769 R3 2.05034 0.00000 -0.00002 -0.00001 -0.00003 2.05031 R4 2.66007 0.00003 0.00016 0.00014 0.00029 2.66036 R5 2.05035 -0.00001 -0.00002 -0.00002 -0.00004 2.05032 R6 2.66030 -0.00003 -0.00013 -0.00012 -0.00026 2.66004 R7 2.05220 0.00000 0.00000 0.00000 0.00001 2.05221 R8 2.65106 0.00003 0.00022 0.00014 0.00036 2.65142 R9 2.05036 0.00000 -0.00001 0.00000 -0.00001 2.05035 R10 2.57726 -0.00007 -0.00033 -0.00031 -0.00064 2.57661 R11 2.05022 0.00000 0.00002 0.00000 0.00002 2.05025 R12 4.23721 0.00009 0.00240 0.00256 0.00494 4.24215 R13 5.11270 0.00017 0.00326 0.00389 0.00711 5.11981 R14 5.38866 -0.00013 -0.00393 -0.00307 -0.00692 5.38174 R15 5.17705 0.00021 0.00768 0.00450 0.01239 5.18943 R16 9.86167 0.00009 0.01111 0.04747 0.05832 9.91999 R17 5.36241 0.00008 0.01058 0.00396 0.01457 5.37698 R18 5.37377 -0.00009 -0.00588 0.00531 -0.00078 5.37299 R19 5.04107 -0.00011 -0.00583 -0.00359 -0.00894 5.03214 A1 2.13164 -0.00002 -0.00008 -0.00013 -0.00021 2.13143 A2 2.11176 0.00001 0.00011 0.00009 0.00020 2.11196 A3 2.03979 0.00000 -0.00003 0.00003 0.00001 2.03980 A4 2.07658 0.00000 -0.00003 0.00001 -0.00003 2.07655 A5 2.08932 0.00001 0.00011 0.00006 0.00017 2.08950 A6 2.11728 0.00000 -0.00008 -0.00007 -0.00015 2.11713 A7 2.07559 0.00000 0.00006 0.00004 0.00009 2.07569 A8 2.10379 -0.00001 -0.00011 -0.00003 -0.00013 2.10365 A9 2.10380 0.00000 0.00005 -0.00001 0.00004 2.10385 A10 2.07659 -0.00001 -0.00006 -0.00010 -0.00017 2.07642 A11 2.11691 0.00000 0.00004 0.00003 0.00007 2.11698 A12 2.08968 0.00000 0.00003 0.00007 0.00010 2.08978 A13 2.13170 0.00000 -0.00003 0.00006 0.00002 2.13173 A14 2.11180 -0.00001 -0.00009 -0.00016 -0.00025 2.11155 A15 2.03968 0.00001 0.00013 0.00010 0.00022 2.03991 A16 2.07427 0.00002 0.00016 0.00013 0.00029 2.07456 A17 2.09106 0.00017 0.00025 -0.00122 -0.00096 2.09009 A18 2.11772 -0.00020 -0.00042 0.00109 0.00066 2.11838 A19 2.72391 0.00039 0.00330 -0.01226 -0.00919 2.71472 A20 2.52539 -0.00043 -0.00370 0.01002 0.00648 2.53187 A21 1.37074 -0.00006 0.00039 -0.02928 -0.02901 1.34173 A22 2.47889 -0.00007 0.00360 -0.05755 -0.05290 2.42600 A23 2.60049 -0.00003 0.00385 -0.02362 -0.01978 2.58071 A24 1.37551 0.00000 -0.00016 -0.01338 -0.01364 1.36187 A25 2.35908 0.00022 0.00007 0.04455 0.04561 2.40470 A26 2.67587 -0.00004 -0.00708 0.00013 -0.00516 2.67071 D1 -0.00054 0.00000 -0.00019 0.00003 -0.00016 -0.00070 D2 3.14001 0.00000 -0.00085 0.00008 -0.00076 3.13925 D3 -3.14036 0.00000 0.00093 -0.00028 0.00065 -3.13971 D4 0.00019 0.00000 0.00028 -0.00023 0.00005 0.00023 D5 -0.00029 0.00000 0.00019 0.00002 0.00020 -0.00009 D6 -3.12422 0.00001 0.00087 0.00008 0.00094 -3.12328 D7 3.13961 0.00000 -0.00089 0.00032 -0.00058 3.13903 D8 0.01567 0.00001 -0.00021 0.00038 0.00016 0.01583 D9 0.00056 0.00000 -0.00052 0.00028 -0.00024 0.00032 D10 3.14098 0.00000 0.00022 -0.00027 -0.00006 3.14093 D11 -3.13997 0.00000 0.00014 0.00023 0.00037 -3.13960 D12 0.00045 0.00000 0.00088 -0.00033 0.00056 0.00101 D13 0.00020 0.00000 0.00123 -0.00062 0.00060 0.00080 D14 3.13972 0.00000 0.00060 -0.00020 0.00040 3.14011 D15 -3.14023 0.00000 0.00048 -0.00007 0.00041 -3.13981 D16 -0.00070 0.00000 -0.00014 0.00035 0.00021 -0.00050 D17 -0.00105 0.00000 -0.00128 0.00069 -0.00058 -0.00164 D18 3.13788 0.00000 -0.00069 -0.00010 -0.00079 3.13709 D19 -3.14061 0.00000 -0.00066 0.00028 -0.00038 -3.14099 D20 -0.00168 0.00000 -0.00007 -0.00051 -0.00059 -0.00226 D21 0.00110 0.00000 0.00056 -0.00038 0.00018 0.00128 D22 3.12475 -0.00001 -0.00012 -0.00047 -0.00059 3.12416 D23 -3.13794 0.00000 0.00000 0.00038 0.00037 -3.13756 D24 -0.01428 -0.00001 -0.00069 0.00029 -0.00040 -0.01468 D25 0.98782 0.00013 0.02438 -0.02772 -0.00309 0.98473 D26 -1.98103 -0.00006 -0.00444 -0.00140 -0.00609 -1.98713 D27 -2.13567 0.00014 0.02507 -0.02764 -0.00232 -2.13799 D28 1.17867 -0.00005 -0.00375 -0.00132 -0.00533 1.17334 D29 2.99121 -0.00012 -0.01858 0.00018 -0.01767 2.97355 D30 -0.96275 0.00002 0.01025 0.00740 0.01897 -0.94378 D31 1.28643 0.00015 -0.00868 0.10156 0.09295 1.37938 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.232477 0.001800 NO RMS Displacement 0.041902 0.001200 NO Predicted change in Energy=-2.002701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 01:29:06 2008, MaxMem= 62914560 cpu: 2.7 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.597697 1.550972 0.420003 2 6 0 5.967030 1.384188 0.675312 3 6 0 6.604798 0.209024 0.234687 4 6 0 5.847799 -0.761281 -0.448608 5 6 0 4.482346 -0.526191 -0.669686 6 7 0 3.863689 0.611274 -0.242452 7 1 0 7.663886 0.054098 0.418218 8 1 0 4.073648 2.444331 0.743208 9 1 0 6.513778 2.158011 1.203941 10 1 0 6.300464 -1.680217 -0.806197 11 1 0 3.869110 -1.249896 -1.196277 12 47 0 1.684465 0.975968 -0.639106 13 47 0 -0.453377 2.331681 -1.604459 14 47 0 -0.969473 0.124070 -0.054836 15 47 0 -2.523561 -2.258497 -0.120839 16 47 0 -2.305412 -0.974513 2.201829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402881 0.000000 3 C 2.421492 1.407803 0.000000 4 C 2.768349 2.424964 1.407633 0.000000 5 C 2.348475 2.768187 2.421412 1.403070 0.000000 6 N 1.364055 2.421514 2.811253 2.421384 1.363486 7 H 3.412060 2.171303 1.085980 2.171267 3.412106 8 H 1.084979 2.171039 3.414954 3.852789 3.314711 9 H 2.157411 1.084981 2.178598 3.420046 3.852550 10 H 3.852734 3.420033 2.178368 1.084997 2.157768 11 H 3.314824 3.852598 3.414688 2.170936 1.084944 12 Ag 3.152659 4.498300 5.055828 4.515271 3.175776 13 Ag 5.497390 6.878716 7.596444 7.113875 5.779498 14 Ag 5.766706 7.087742 7.580278 6.885790 5.524782 15 Ag 8.094249 9.273249 9.462663 8.510508 7.237738 16 Ag 7.563457 8.736534 9.201209 8.575846 7.383783 6 7 8 9 10 6 N 0.000000 7 H 3.897233 0.000000 8 H 2.091819 4.325349 0.000000 9 H 3.392258 2.523204 2.499697 0.000000 10 H 3.392139 2.523086 4.936726 4.337989 0.000000 11 H 2.091355 4.325196 4.177409 4.936511 2.499764 12 Ag 2.244851 6.141763 3.126512 5.302482 5.328291 13 Ag 4.842718 8.669981 5.100803 7.513889 7.896006 14 Ag 4.861278 8.646593 5.608347 7.856238 7.528079 15 Ag 7.003381 10.460533 8.147781 10.145643 8.869472 16 Ag 6.822539 10.179696 7.382986 9.412045 9.143705 11 12 13 14 15 11 H 0.000000 12 Ag 3.168214 0.000000 13 Ag 5.628338 2.709286 0.000000 14 Ag 5.157766 2.847892 2.746130 0.000000 15 Ag 6.560494 5.332715 5.249431 2.845377 0.000000 16 Ag 7.053203 5.272040 5.371105 2.843265 2.662891 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2922704 0.1035407 0.0880998 Leave Link 202 at Sat May 31 01:29:07 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1122.9627591311 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 01:29:08 2008, MaxMem= 62914560 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= 3240 NPrTT= 20363 LenC2= 3053 LenP2D= 13218. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1023 NPtTot= 181564 NUsed= 186201 NTot= 186217 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 01:29:19 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 01:29:20 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 01:29:21 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186201 LGW= 186200. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.061426562185 Grad=2.029D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770614265622D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770617514590D+02 DE=-3.25D-04 ILin= 3 X=4.243D-01 Y=-9.770618556040D+02 DE=-4.29D-04 ILin= 4 X=6.000D-01 Y=-9.770619724430D+02 DE=-5.46D-04 ILin= 5 X=8.485D-01 Y=-9.770620767648D+02 DE=-6.50D-04 ILin= 6 X=1.200D+00 Y=-9.770621023935D+02 DE=-6.76D-04 ILin= 7 X=1.697D+00 Y=-9.770618945826D+02 DE=-4.68D-04 An expanding polynomial of degree 7 produced 1.0873 Iteration 2 EE= -977.062109737828 Delta-E= -0.000683175643 Grad=2.084D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.25D-05 Max=8.14D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.03D-05 Max=3.97D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.25D-05 Max=3.40D-04 LinEq1: Iter= 3 NonCon= 1 RMS=9.29D-06 Max=2.82D-04 LinEq1: Iter= 4 NonCon= 1 RMS=6.05D-06 Max=1.52D-04 LinEq1: Iter= 5 NonCon= 1 RMS=3.30D-06 Max=1.28D-04 LinEq1: Iter= 6 NonCon= 1 RMS=1.44D-06 Max=3.75D-05 LinEq1: Iter= 7 NonCon= 1 RMS=8.54D-07 Max=3.59D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.44D-07 Max=1.43D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.24D-07 Max=5.30D-06 LinEq1: Iter= 10 NonCon= 1 RMS=9.73D-08 Max=1.75D-06 LinEq1: Iter= 11 NonCon= 1 RMS=4.23D-08 Max=8.96D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.42D-08 Max=2.56D-07 LinEq1: Iter= 13 NonCon= 1 RMS=9.62D-09 Max=1.95D-07 LinEq1: Iter= 14 NonCon= 0 RMS=2.35D-09 Max=4.96D-08 Linear equations converged to 1.201D-08 1.201D-07 after 14 iterations. Angle between quadratic step and gradient= 45.15 degrees. ILin= 1 X=0.000D+00 Y=-9.770621097378D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621142710D+02 DE=-4.53D-06 ILin= 3 X=1.414D+00 Y=-9.770621134936D+02 DE=-3.76D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.770621097392D+02 DE=-1.37D-09 An expanding polynomial of degree 4 produced 1.0001 Iteration 3 EE= -977.062114270991 Delta-E= -0.000004533163 Grad=1.652D-05 QCNR: CnvC1=1.65D-10 CnvC2=1.65D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.18D-08 Max=7.50D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.87D-08 Max=4.59D-07 LinEq1: Iter= 2 NonCon= 1 RMS=6.54D-09 Max=1.34D-07 LinEq1: Iter= 3 NonCon= 1 RMS=4.71D-09 Max=1.16D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.64D-09 Max=1.00D-07 LinEq1: Iter= 5 NonCon= 1 RMS=2.58D-09 Max=7.28D-08 LinEq1: Iter= 6 NonCon= 1 RMS=8.13D-10 Max=1.88D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.99D-10 Max=6.97D-09 LinEq1: Iter= 8 NonCon= 1 RMS=2.09D-10 Max=5.11D-09 LinEq1: Iter= 9 NonCon= 1 RMS=8.48D-11 Max=3.68D-09 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-11 Max=1.30D-09 Linear equations converged to 1.652D-10 1.652D-09 after 10 iterations. Angle between quadratic step and gradient= 57.07 degrees. ILin= 1 X=0.000D+00 Y=-9.770621142710D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621142710D+02 DE=-3.16D-11 Iteration 4 EE= -977.062114271022 Delta-E= -0.000000000032 Grad=1.177D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062114271 a.u. after 4 cycles Convg = 0.1177D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 01:49:12 2008, MaxMem= 62914560 cpu: 1186.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3053 LenP2D= 13218. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 01:49:31 2008, MaxMem= 62914560 cpu: 18.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 01:49:32 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 01:51:13 2008, MaxMem= 62914560 cpu: 101.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.98235174D+00-1.78010106D-01 2.82826360D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081738 -0.000056309 -0.000029432 2 6 0.000037553 -0.000023589 -0.000068398 3 6 -0.000008373 0.000045760 0.000094898 4 6 -0.000071228 0.000020065 -0.000062013 5 6 0.000053611 -0.000130796 -0.000071444 6 7 -0.000281979 -0.000037965 -0.000019647 7 1 -0.000000002 0.000003898 -0.000005763 8 1 -0.000008817 -0.000018907 0.000047887 9 1 -0.000004084 -0.000005420 0.000025030 10 1 -0.000001125 0.000005831 -0.000016830 11 1 -0.000007560 -0.000001238 0.000022315 12 47 0.000114798 0.000519606 0.000156660 13 47 0.000005418 -0.000300185 0.000073675 14 47 -0.000020504 -0.000236891 -0.000167369 15 47 0.000023375 -0.000012517 -0.000280655 16 47 0.000087179 0.000228657 0.000301087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519606 RMS 0.000134354 Leave Link 716 at Sat May 31 01:51:14 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000446811 RMS 0.000102210 Search for a local minimum. Step number 17 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 17 16 Trust test=-3.46D-01 RLast= 1.41D-01 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.63259. Iteration 1 RMS(Cart)= 0.02632524 RMS(Int)= 0.00111454 Iteration 2 RMS(Cart)= 0.00075717 RMS(Int)= 0.00007718 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00007718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65106 -0.00001 0.00005 0.00000 0.00005 2.65111 R2 2.57769 0.00000 -0.00003 0.00000 -0.00003 2.57766 R3 2.05031 0.00000 0.00002 0.00000 0.00002 2.05033 R4 2.66036 -0.00006 -0.00018 0.00000 -0.00018 2.66018 R5 2.05032 0.00001 0.00002 0.00000 0.00002 2.05034 R6 2.66004 0.00005 0.00016 0.00000 0.00016 2.66020 R7 2.05221 0.00000 0.00000 0.00000 0.00000 2.05220 R8 2.65142 -0.00005 -0.00022 0.00000 -0.00022 2.65119 R9 2.05035 0.00000 0.00001 0.00000 0.00001 2.05035 R10 2.57661 0.00010 0.00041 0.00000 0.00041 2.57702 R11 2.05025 -0.00001 -0.00002 0.00000 -0.00002 2.05023 R12 4.24215 -0.00018 -0.00313 0.00000 -0.00312 4.23903 R13 5.11981 -0.00014 -0.00450 0.00000 -0.00448 5.11532 R14 5.38174 -0.00001 0.00438 0.00000 0.00436 5.38610 R15 5.18943 -0.00006 -0.00784 0.00000 -0.00789 5.18154 R16 9.91999 -0.00009 -0.03689 0.00000 -0.03683 9.88316 R17 5.37698 -0.00009 -0.00922 0.00000 -0.00923 5.36776 R18 5.37299 -0.00005 0.00049 0.00000 0.00054 5.37353 R19 5.03214 0.00035 0.00565 0.00000 0.00554 5.03768 A1 2.13143 0.00003 0.00013 0.00000 0.00013 2.13156 A2 2.11196 -0.00002 -0.00013 0.00000 -0.00013 2.11183 A3 2.03980 -0.00001 -0.00001 0.00000 -0.00001 2.03979 A4 2.07655 0.00000 0.00002 0.00000 0.00002 2.07657 A5 2.08950 -0.00001 -0.00011 0.00000 -0.00011 2.08939 A6 2.11713 0.00000 0.00009 0.00000 0.00009 2.11723 A7 2.07569 0.00000 -0.00006 0.00000 -0.00006 2.07563 A8 2.10365 -0.00001 0.00008 0.00000 0.00008 2.10374 A9 2.10385 0.00000 -0.00003 0.00000 -0.00003 2.10382 A10 2.07642 0.00002 0.00011 0.00000 0.00011 2.07653 A11 2.11698 -0.00001 -0.00004 0.00000 -0.00004 2.11694 A12 2.08978 -0.00001 -0.00006 0.00000 -0.00006 2.08972 A13 2.13173 -0.00002 -0.00002 0.00000 -0.00002 2.13171 A14 2.11155 0.00002 0.00016 0.00000 0.00016 2.11171 A15 2.03991 0.00000 -0.00014 0.00000 -0.00014 2.03976 A16 2.07456 -0.00003 -0.00018 0.00000 -0.00018 2.07437 A17 2.09009 0.00016 0.00061 0.00000 0.00061 2.09070 A18 2.11838 -0.00013 -0.00042 0.00000 -0.00042 2.11796 A19 2.71472 0.00045 0.00582 0.00000 0.00586 2.72058 A20 2.53187 -0.00044 -0.00410 0.00000 -0.00414 2.52773 A21 1.34173 0.00004 0.01835 0.00000 0.01838 1.36011 A22 2.42600 0.00010 0.03346 0.00000 0.03323 2.45923 A23 2.58071 -0.00006 0.01251 0.00000 0.01252 2.59323 A24 1.36187 -0.00004 0.00863 0.00000 0.00865 1.37052 A25 2.40470 -0.00008 -0.02885 0.00000 -0.02910 2.37560 A26 2.67071 -0.00020 0.00326 0.00000 0.00285 2.67356 D1 -0.00070 0.00000 0.00010 0.00000 0.00010 -0.00060 D2 3.13925 0.00002 0.00048 0.00000 0.00048 3.13973 D3 -3.13971 -0.00003 -0.00041 0.00000 -0.00041 -3.14012 D4 0.00023 -0.00001 -0.00003 0.00000 -0.00003 0.00020 D5 -0.00009 0.00000 -0.00013 0.00000 -0.00013 -0.00021 D6 -3.12328 -0.00001 -0.00060 0.00000 -0.00060 -3.12388 D7 3.13903 0.00003 0.00037 0.00000 0.00037 3.13939 D8 0.01583 0.00002 -0.00010 0.00000 -0.00010 0.01573 D9 0.00032 0.00001 0.00015 0.00000 0.00015 0.00047 D10 3.14093 0.00000 0.00003 0.00000 0.00003 3.14096 D11 -3.13960 -0.00001 -0.00023 0.00000 -0.00023 -3.13983 D12 0.00101 -0.00002 -0.00035 0.00000 -0.00035 0.00066 D13 0.00080 -0.00002 -0.00038 0.00000 -0.00038 0.00042 D14 3.14011 -0.00001 -0.00025 0.00000 -0.00025 3.13986 D15 -3.13981 -0.00001 -0.00026 0.00000 -0.00026 -3.14007 D16 -0.00050 0.00000 -0.00013 0.00000 -0.00013 -0.00063 D17 -0.00164 0.00002 0.00037 0.00000 0.00037 -0.00127 D18 3.13709 0.00002 0.00050 0.00000 0.00050 3.13759 D19 -3.14099 0.00001 0.00024 0.00000 0.00024 -3.14075 D20 -0.00226 0.00001 0.00037 0.00000 0.00037 -0.00189 D21 0.00128 -0.00001 -0.00011 0.00000 -0.00011 0.00116 D22 3.12416 0.00000 0.00038 0.00000 0.00038 3.12454 D23 -3.13756 -0.00001 -0.00024 0.00000 -0.00024 -3.13780 D24 -0.01468 0.00000 0.00025 0.00000 0.00025 -0.01443 D25 0.98473 0.00010 0.00195 0.00000 0.00189 0.98662 D26 -1.98713 0.00000 0.00385 0.00000 0.00392 -1.98321 D27 -2.13799 0.00010 0.00147 0.00000 0.00141 -2.13658 D28 1.17334 -0.00001 0.00337 0.00000 0.00343 1.17677 D29 2.97355 0.00005 0.01118 0.00000 0.01100 2.98455 D30 -0.94378 0.00017 -0.01200 0.00000 -0.01230 -0.95608 D31 1.37938 -0.00013 -0.05880 0.00000 -0.05883 1.32055 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.147512 0.001800 NO RMS Displacement 0.026532 0.001200 NO Predicted change in Energy=-1.611113D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 01:51:16 2008, MaxMem= 62914560 cpu: 1.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.594073 1.550862 0.419917 2 6 0 5.962275 1.384161 0.681416 3 6 0 6.602514 0.210006 0.241996 4 6 0 5.849043 -0.759435 -0.446582 5 6 0 4.484607 -0.524710 -0.673499 6 7 0 3.863370 0.612007 -0.247334 7 1 0 7.660769 0.055090 0.430263 8 1 0 4.068210 2.443414 0.742440 9 1 0 6.506075 2.157260 1.214153 10 1 0 6.303778 -1.677541 -0.803685 11 1 0 3.873972 -1.247885 -1.203809 12 47 0 1.687171 0.974827 -0.652867 13 47 0 -0.455354 2.316429 -1.620888 14 47 0 -0.966603 0.114177 -0.069428 15 47 0 -2.589663 -2.216371 -0.120645 16 47 0 -2.227352 -0.999269 2.223286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402907 0.000000 3 C 2.421443 1.407706 0.000000 4 C 2.768257 2.424914 1.407719 0.000000 5 C 2.348519 2.768228 2.421460 1.402951 0.000000 6 N 1.364038 2.421611 2.811397 2.421456 1.363700 7 H 3.412048 2.171265 1.085978 2.171327 3.412105 8 H 1.084989 2.170996 3.414857 3.852711 3.314820 9 H 2.157379 1.084993 2.178575 3.420065 3.852600 10 H 3.852646 3.419966 2.178422 1.085000 2.157626 11 H 3.314818 3.852629 3.414782 2.170917 1.084936 12 Ag 3.151628 4.497153 5.054337 4.513468 3.174065 13 Ag 5.499790 6.881548 7.597424 7.112338 5.776923 14 Ag 5.764081 7.084206 7.576126 6.881749 5.521663 15 Ag 8.129595 9.313581 9.513934 8.569752 7.294701 16 Ag 7.502476 8.667647 9.129863 8.509634 7.325774 6 7 8 9 10 6 N 0.000000 7 H 3.897375 0.000000 8 H 2.091808 4.325278 0.000000 9 H 3.392292 2.523276 2.499517 0.000000 10 H 3.392218 2.523106 4.936652 4.338006 0.000000 11 H 2.091448 4.325248 4.177476 4.936550 2.499732 12 Ag 2.243198 6.140274 3.126176 5.301486 5.326430 13 Ag 4.841806 8.671352 5.105299 7.518264 7.893383 14 Ag 4.858819 8.642033 5.606587 7.852559 7.523817 15 Ag 7.046802 10.513534 8.172257 10.180511 8.935893 16 Ag 6.767354 10.104531 7.326600 9.341027 9.077598 11 12 13 14 15 11 H 0.000000 12 Ag 3.166399 0.000000 13 Ag 5.623288 2.706913 0.000000 14 Ag 5.154920 2.850199 2.741955 0.000000 15 Ag 6.624937 5.362678 5.229942 2.840494 0.000000 16 Ag 7.002353 5.243358 5.376942 2.843552 2.665824 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2925321 0.1038523 0.0880614 Leave Link 202 at Sat May 31 01:51:18 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.4014510736 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 01:51:19 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3054 LenP2D= 13216. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1023 NPtTot= 181564 NUsed= 186201 NTot= 186217 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 01:51:30 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 01:51:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 01:51:32 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186201 LGW= 186200. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.061852624225 Grad=1.286D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770618526242D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770619830185D+02 DE=-1.30D-04 ILin= 3 X=4.243D-01 Y=-9.770620248412D+02 DE=-1.72D-04 ILin= 4 X=6.000D-01 Y=-9.770620717960D+02 DE=-2.19D-04 ILin= 5 X=8.485D-01 Y=-9.770621138115D+02 DE=-2.61D-04 ILin= 6 X=1.200D+00 Y=-9.770621244358D+02 DE=-2.72D-04 ILin= 7 X=1.697D+00 Y=-9.770620418181D+02 DE=-1.89D-04 An expanding polynomial of degree 7 produced 1.0896 Iteration 2 EE= -977.062127258131 Delta-E= -0.000274633907 Grad=1.235D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.91D-05 Max=5.26D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-05 Max=2.70D-04 LinEq1: Iter= 2 NonCon= 1 RMS=6.60D-06 Max=1.67D-04 LinEq1: Iter= 3 NonCon= 1 RMS=5.08D-06 Max=1.45D-04 LinEq1: Iter= 4 NonCon= 1 RMS=3.31D-06 Max=7.33D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.71D-06 Max=4.38D-05 LinEq1: Iter= 6 NonCon= 1 RMS=7.95D-07 Max=2.28D-05 LinEq1: Iter= 7 NonCon= 1 RMS=5.31D-07 Max=2.18D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.11D-07 Max=7.51D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-07 Max=2.56D-06 LinEq1: Iter= 10 NonCon= 1 RMS=5.85D-08 Max=1.14D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.13D-08 Max=4.63D-07 LinEq1: Iter= 12 NonCon= 1 RMS=7.71D-09 Max=1.29D-07 LinEq1: Iter= 13 NonCon= 0 RMS=5.25D-09 Max=1.13D-07 Linear equations converged to 1.201D-08 1.201D-07 after 13 iterations. Angle between quadratic step and gradient= 45.27 degrees. ILin= 1 X=0.000D+00 Y=-9.770621272581D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621288765D+02 DE=-1.62D-06 ILin= 3 X=1.414D+00 Y=-9.770621285992D+02 DE=-1.34D-06 An expanding polynomial of degree 3 produced 1.0002 Iteration 3 EE= -977.062128876513 Delta-E= -0.000001618382 Grad=1.802D-05 QCNR: CnvC1=1.80D-10 CnvC2=1.80D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.26D-08 Max=2.02D-07 LinEq1: Iter= 1 NonCon= 1 RMS=7.00D-09 Max=1.41D-07 LinEq1: Iter= 2 NonCon= 1 RMS=2.52D-09 Max=6.32D-08 LinEq1: Iter= 3 NonCon= 1 RMS=1.56D-09 Max=3.92D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.31D-09 Max=3.47D-08 LinEq1: Iter= 5 NonCon= 1 RMS=8.86D-10 Max=1.76D-08 LinEq1: Iter= 6 NonCon= 1 RMS=3.57D-10 Max=8.79D-09 LinEq1: Iter= 7 NonCon= 1 RMS=1.18D-10 Max=2.53D-09 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-11 Max=1.54D-09 Linear equations converged to 1.802D-10 1.802D-09 after 8 iterations. Angle between quadratic step and gradient= 40.76 degrees. ILin= 1 X=0.000D+00 Y=-9.770621288765D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621288765D+02 DE=-3.68D-11 Iteration 4 EE= -977.062128876550 Delta-E= -0.000000000037 Grad=1.264D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062128877 a.u. after 4 cycles Convg = 0.1264D-06 33 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 02:09:15 2008, MaxMem= 62914560 cpu: 1058.3 (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= 3240 NPrTT= 20363 LenC2= 3054 LenP2D= 13216. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 02:09:32 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 02:09:33 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 02:11:14 2008, MaxMem= 62914560 cpu: 100.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.98671978D+00-1.79419491D-01 2.90189950D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059792 -0.000040593 0.000009822 2 6 0.000002734 0.000013613 -0.000026415 3 6 -0.000013294 -0.000015811 0.000025852 4 6 0.000011081 0.000015658 -0.000028070 5 6 -0.000066745 -0.000009819 -0.000053166 6 7 -0.000023862 -0.000177555 -0.000033617 7 1 0.000000855 0.000004799 -0.000005713 8 1 -0.000005512 -0.000012933 0.000024025 9 1 0.000000808 -0.000007173 0.000006153 10 1 -0.000001706 0.000004164 -0.000007916 11 1 -0.000000522 -0.000003734 0.000008014 12 47 0.000001221 0.000414204 0.000200917 13 47 -0.000058723 0.000025449 -0.000163991 14 47 0.000092058 -0.000210832 0.000080439 15 47 -0.000022675 -0.000055283 -0.000015474 16 47 0.000024490 0.000055845 -0.000020859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414204 RMS 0.000086654 Leave Link 716 at Sat May 31 02:11:15 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000426510 RMS 0.000078951 Search for a local minimum. Step number 18 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 17 16 18 Eigenvalues --- 0.00077 0.00269 0.00340 0.00632 0.01533 Eigenvalues --- 0.01989 0.02015 0.02026 0.02042 0.02087 Eigenvalues --- 0.02093 0.02168 0.02171 0.02540 0.04810 Eigenvalues --- 0.06210 0.07464 0.08651 0.09098 0.10073 Eigenvalues --- 0.15998 0.16000 0.16000 0.16003 0.16019 Eigenvalues --- 0.18504 0.19951 0.22004 0.22023 0.23504 Eigenvalues --- 0.24986 0.35271 0.35364 0.35387 0.35399 Eigenvalues --- 0.35463 0.41136 0.41914 0.44508 0.45249 Eigenvalues --- 0.50244 0.515531000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.60686703D-05. Quartic linear search produced a step of 0.05268. Iteration 1 RMS(Cart)= 0.04018253 RMS(Int)= 0.00106189 Iteration 2 RMS(Cart)= 0.00116396 RMS(Int)= 0.00016052 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00016052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65111 -0.00001 0.00000 -0.00015 -0.00015 2.65096 R2 2.57766 0.00000 0.00000 0.00008 0.00008 2.57774 R3 2.05033 0.00000 0.00000 -0.00003 -0.00004 2.05030 R4 2.66018 -0.00001 0.00001 0.00024 0.00025 2.66043 R5 2.05034 0.00000 0.00000 -0.00003 -0.00003 2.05031 R6 2.66020 0.00000 0.00000 -0.00021 -0.00021 2.65999 R7 2.05220 0.00000 0.00000 0.00001 0.00001 2.05221 R8 2.65119 0.00001 0.00001 0.00037 0.00038 2.65157 R9 2.05035 0.00000 0.00000 -0.00002 -0.00002 2.05033 R10 2.57702 0.00000 -0.00001 -0.00050 -0.00051 2.57651 R11 2.05023 0.00000 0.00000 0.00003 0.00003 2.05026 R12 4.23903 -0.00001 0.00010 0.00377 0.00386 4.24289 R13 5.11532 0.00006 0.00014 0.00465 0.00487 5.12019 R14 5.38610 -0.00009 -0.00013 -0.00883 -0.00888 5.37721 R15 5.18154 0.00012 0.00024 0.01707 0.01693 5.19847 R16 9.88316 0.00002 0.00113 -0.01289 -0.01150 9.87165 R17 5.36776 0.00003 0.00028 0.02001 0.01999 5.38774 R18 5.37353 -0.00007 -0.00001 -0.00850 -0.00847 5.36507 R19 5.03768 0.00004 -0.00018 -0.01046 -0.01063 5.02705 A1 2.13156 0.00000 0.00000 -0.00012 -0.00013 2.13143 A2 2.11183 0.00000 0.00000 0.00019 0.00019 2.11202 A3 2.03979 0.00000 0.00000 -0.00006 -0.00006 2.03973 A4 2.07657 0.00000 0.00000 -0.00010 -0.00010 2.07647 A5 2.08939 0.00000 0.00000 0.00024 0.00024 2.08963 A6 2.11723 0.00000 0.00000 -0.00014 -0.00015 2.11708 A7 2.07563 0.00000 0.00000 0.00013 0.00013 2.07576 A8 2.10374 -0.00001 0.00000 -0.00023 -0.00023 2.10351 A9 2.10382 0.00000 0.00000 0.00010 0.00010 2.10392 A10 2.07653 0.00000 0.00000 -0.00008 -0.00009 2.07644 A11 2.11694 0.00000 0.00000 0.00006 0.00006 2.11700 A12 2.08972 0.00000 0.00000 0.00002 0.00003 2.08974 A13 2.13171 -0.00001 0.00000 -0.00014 -0.00014 2.13157 A14 2.11171 0.00000 0.00000 -0.00010 -0.00011 2.11160 A15 2.03976 0.00001 0.00000 0.00024 0.00024 2.04001 A16 2.07437 0.00000 0.00001 0.00031 0.00032 2.07469 A17 2.09070 0.00014 -0.00002 0.00301 0.00299 2.09369 A18 2.11796 -0.00015 0.00001 -0.00335 -0.00334 2.11463 A19 2.72058 0.00040 -0.00018 0.01593 0.01525 2.73582 A20 2.52773 -0.00043 0.00012 -0.01594 -0.01637 2.51136 A21 1.36011 -0.00001 -0.00056 0.01543 0.01474 1.37484 A22 2.45923 0.00002 -0.00104 0.03054 0.02994 2.48917 A23 2.59323 -0.00002 -0.00038 0.01768 0.01687 2.61010 A24 1.37052 0.00000 -0.00026 0.00998 0.00943 1.37995 A25 2.37560 0.00009 0.00087 -0.00519 -0.00451 2.37109 A26 2.67356 -0.00007 -0.00012 -0.01835 -0.01791 2.65565 D1 -0.00060 0.00000 0.00000 -0.00033 -0.00033 -0.00093 D2 3.13973 0.00001 -0.00001 -0.00080 -0.00082 3.13891 D3 -3.14012 -0.00001 0.00001 0.00056 0.00058 -3.13955 D4 0.00020 0.00000 0.00000 0.00009 0.00009 0.00029 D5 -0.00021 0.00000 0.00000 0.00019 0.00019 -0.00002 D6 -3.12388 0.00000 0.00002 0.00194 0.00196 -3.12191 D7 3.13939 0.00001 -0.00001 -0.00067 -0.00068 3.13871 D8 0.01573 0.00001 0.00000 0.00109 0.00109 0.01682 D9 0.00047 0.00001 0.00000 -0.00009 -0.00010 0.00038 D10 3.14096 0.00000 0.00000 0.00013 0.00013 3.14109 D11 -3.13983 0.00000 0.00001 0.00039 0.00039 -3.13944 D12 0.00066 -0.00001 0.00001 0.00061 0.00062 0.00128 D13 0.00042 -0.00001 0.00001 0.00063 0.00064 0.00106 D14 3.13986 0.00000 0.00001 0.00048 0.00049 3.14035 D15 -3.14007 0.00000 0.00001 0.00041 0.00041 -3.13966 D16 -0.00063 0.00000 0.00000 0.00026 0.00026 -0.00037 D17 -0.00127 0.00001 -0.00001 -0.00080 -0.00081 -0.00207 D18 3.13759 0.00001 -0.00002 -0.00023 -0.00025 3.13734 D19 -3.14075 0.00000 -0.00001 -0.00065 -0.00066 -3.14140 D20 -0.00189 0.00000 -0.00001 -0.00009 -0.00010 -0.00199 D21 0.00116 0.00000 0.00000 0.00038 0.00039 0.00155 D22 3.12454 0.00000 -0.00001 -0.00133 -0.00134 3.12319 D23 -3.13780 -0.00001 0.00001 -0.00015 -0.00015 -3.13795 D24 -0.01443 -0.00001 -0.00001 -0.00187 -0.00188 -0.01630 D25 0.98662 0.00011 -0.00006 0.11375 0.11371 1.10033 D26 -1.98321 -0.00005 -0.00011 0.02324 0.02311 -1.96010 D27 -2.13658 0.00011 -0.00005 0.11551 0.11549 -2.02110 D28 1.17677 -0.00005 -0.00010 0.02500 0.02488 1.20165 D29 2.98455 -0.00006 -0.00035 -0.05603 -0.05682 2.92773 D30 -0.95608 0.00006 0.00035 0.01119 0.01130 -0.94478 D31 1.32055 -0.00001 0.00180 -0.05498 -0.05309 1.26746 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.186571 0.001800 NO RMS Displacement 0.040883 0.001200 NO Predicted change in Energy=-2.420827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 02:11:18 2008, MaxMem= 62914560 cpu: 2.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.589413 1.543564 0.443453 2 6 0 5.955597 1.370063 0.710594 3 6 0 6.598103 0.205363 0.249440 4 6 0 5.848907 -0.747932 -0.465606 5 6 0 4.486178 -0.506774 -0.697215 6 7 0 3.862993 0.620409 -0.249955 7 1 0 7.654922 0.045566 0.441681 8 1 0 4.061817 2.429260 0.781606 9 1 0 6.496475 2.130746 1.263756 10 1 0 6.305421 -1.658403 -0.839557 11 1 0 3.878870 -1.217463 -1.247869 12 47 0 1.688400 0.989756 -0.669295 13 47 0 -0.464308 2.256249 -1.719617 14 47 0 -0.950098 0.106845 -0.072924 15 47 0 -2.617329 -2.205914 -0.063643 16 47 0 -2.178475 -0.968315 2.249886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402828 0.000000 3 C 2.421417 1.407836 0.000000 4 C 2.768333 2.425022 1.407607 0.000000 5 C 2.348546 2.768327 2.421471 1.403150 0.000000 6 N 1.364081 2.421493 2.811137 2.421305 1.363431 7 H 3.411942 2.171246 1.085982 2.171289 3.412199 8 H 1.084970 2.171023 3.414918 3.852762 3.314707 9 H 2.157444 1.084977 2.178593 3.420062 3.852689 10 H 3.852712 3.420080 2.178348 1.084990 2.157813 11 H 3.314923 3.852748 3.414762 2.171047 1.084953 12 Ag 3.156071 4.500855 5.056138 4.513410 3.173002 13 Ag 5.543184 6.921448 7.613211 7.103122 5.760809 14 Ag 5.746040 7.063868 7.555724 6.863768 5.506302 15 Ag 8.139586 9.321058 9.530818 8.600259 7.331324 16 Ag 7.441575 8.602357 9.077865 8.477106 7.301782 6 7 8 9 10 6 N 0.000000 7 H 3.897118 0.000000 8 H 2.091791 4.325268 0.000000 9 H 3.392295 2.523050 2.499827 0.000000 10 H 3.392060 2.523139 4.936690 4.337981 0.000000 11 H 2.091378 4.325320 4.177419 4.936661 2.499860 12 Ag 2.245243 6.142080 3.132155 5.306235 5.325281 13 Ag 4.854010 8.687936 5.174154 7.574218 7.869450 14 Ag 4.843648 8.620611 5.589555 7.831624 7.506422 15 Ag 7.072298 10.528232 8.173756 10.179884 8.973143 16 Ag 6.728490 10.049540 7.255384 9.264523 9.055240 11 12 13 14 15 11 H 0.000000 12 Ag 3.163024 0.000000 13 Ag 5.581436 2.709490 0.000000 14 Ag 5.143269 2.845498 2.750914 0.000000 15 Ag 6.676828 5.396150 5.223854 2.851071 0.000000 16 Ag 6.999128 5.225742 5.393806 2.839071 2.660200 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2908201 0.1042126 0.0879495 Leave Link 202 at Sat May 31 02:11:20 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.1759326212 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 02:11:21 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3056 LenP2D= 13218. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1023 NPtTot= 181564 NUsed= 186201 NTot= 186217 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 02:11:32 2008, MaxMem= 62914560 cpu: 10.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 02:11:33 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 02:11:34 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186201 LGW= 186200. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.060917082446 Grad=2.835D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770609170824D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770614858972D+02 DE=-5.69D-04 ILin= 3 X=4.243D-01 Y=-9.770616695662D+02 DE=-7.52D-04 ILin= 4 X=6.000D-01 Y=-9.770618773688D+02 DE=-9.60D-04 ILin= 5 X=8.485D-01 Y=-9.770620673536D+02 DE=-1.15D-03 ILin= 6 X=1.200D+00 Y=-9.770621282402D+02 DE=-1.21D-03 ILin= 7 X=1.697D+00 Y=-9.770617987550D+02 DE=-8.82D-04 An expanding polynomial of degree 7 produced 1.1122 Iteration 2 EE= -977.062135841708 Delta-E= -0.001218759263 Grad=2.281D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=2.95D-05 Max=6.41D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.71D-05 Max=6.35D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.08D-05 Max=2.97D-04 LinEq1: Iter= 3 NonCon= 1 RMS=7.46D-06 Max=1.97D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.37D-06 Max=1.07D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.48D-06 Max=6.67D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.43D-06 Max=2.62D-05 LinEq1: Iter= 7 NonCon= 1 RMS=6.38D-07 Max=2.24D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.04D-07 Max=5.22D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.18D-07 Max=2.48D-06 LinEq1: Iter= 10 NonCon= 1 RMS=5.93D-08 Max=7.10D-07 LinEq1: Iter= 11 NonCon= 1 RMS=3.08D-08 Max=1.04D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.33D-08 Max=2.41D-07 LinEq1: Iter= 13 NonCon= 1 RMS=7.29D-09 Max=1.78D-07 LinEq1: Iter= 14 NonCon= 0 RMS=2.01D-09 Max=3.17D-08 Linear equations converged to 1.201D-08 1.201D-07 after 14 iterations. Angle between quadratic step and gradient= 36.68 degrees. ILin= 1 X=0.000D+00 Y=-9.770621358417D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621417333D+02 DE=-5.89D-06 ILin= 3 X=1.414D+00 Y=-9.770621407224D+02 DE=-4.88D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.770621358417D+02 DE= 9.55D-12 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.770621220369D+02 DE= 1.38D-05 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.770620887093D+02 DE= 4.71D-05 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.770620139679D+02 DE= 1.22D-04 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.770618530505D+02 DE= 2.83D-04 An expanding polynomial of degree 8 produced 1.0000 Iteration 3 EE= -977.062141733270 Delta-E= -0.000005891562 Grad=1.434D-05 QCNR: CnvC1=1.43D-10 CnvC2=1.43D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.99D-08 Max=2.76D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.12D-08 Max=2.81D-07 LinEq1: Iter= 2 NonCon= 1 RMS=6.67D-09 Max=2.32D-07 LinEq1: Iter= 3 NonCon= 1 RMS=3.42D-09 Max=1.15D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.54D-09 Max=5.43D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.02D-09 Max=2.96D-08 LinEq1: Iter= 6 NonCon= 1 RMS=4.07D-10 Max=6.44D-09 LinEq1: Iter= 7 NonCon= 1 RMS=1.76D-10 Max=4.28D-09 LinEq1: Iter= 8 NonCon= 0 RMS=7.71D-11 Max=1.29D-09 Linear equations converged to 1.434D-10 1.434D-09 after 8 iterations. Angle between quadratic step and gradient= 46.24 degrees. ILin= 1 X=0.000D+00 Y=-9.770621417333D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621417333D+02 DE=-2.21D-11 Iteration 4 EE= -977.062141733292 Delta-E= -0.000000000022 Grad=1.165D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062141733 a.u. after 4 cycles Convg = 0.1165D-06 39 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 02:32:43 2008, MaxMem= 62914560 cpu: 1264.1 (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= 3240 NPrTT= 20363 LenC2= 3056 LenP2D= 13218. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 02:33:01 2008, MaxMem= 62914560 cpu: 16.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 02:33:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 02:34:43 2008, MaxMem= 62914560 cpu: 100.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.98588245D+00-1.79836588D-01 2.82638026D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034718 -0.000025050 -0.000065750 2 6 0.000069956 -0.000041410 -0.000071881 3 6 -0.000007048 0.000053397 0.000114865 4 6 -0.000109443 0.000030134 -0.000088453 5 6 0.000135954 -0.000214972 -0.000003387 6 7 -0.000368335 0.000167176 -0.000001883 7 1 0.000002333 -0.000005411 -0.000015416 8 1 -0.000005343 -0.000015557 0.000051871 9 1 -0.000007599 -0.000002377 0.000027380 10 1 0.000003970 0.000005278 -0.000027269 11 1 -0.000011596 0.000014704 0.000006524 12 47 0.000172119 0.000259775 -0.000041417 13 47 0.000101303 -0.000469596 0.000375061 14 47 -0.000235775 -0.000049556 -0.000388732 15 47 0.000192271 0.000016075 -0.000485659 16 47 0.000032515 0.000277390 0.000614146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614146 RMS 0.000187971 Leave Link 716 at Sat May 31 02:34:44 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000578208 RMS 0.000114926 Search for a local minimum. Step number 19 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 17 16 18 19 Trust test= 5.31D-01 RLast= 1.93D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00065 0.00197 0.00331 0.00540 0.01537 Eigenvalues --- 0.01990 0.02015 0.02029 0.02041 0.02087 Eigenvalues --- 0.02107 0.02171 0.02193 0.02737 0.04636 Eigenvalues --- 0.06188 0.07388 0.08796 0.09838 0.10450 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16019 Eigenvalues --- 0.18737 0.19303 0.22002 0.22024 0.23505 Eigenvalues --- 0.24984 0.35271 0.35364 0.35387 0.35399 Eigenvalues --- 0.35463 0.41138 0.41919 0.44530 0.45258 Eigenvalues --- 0.50271 0.515641000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.52300265D-05. Quartic linear search produced a step of -0.30524. Iteration 1 RMS(Cart)= 0.02467518 RMS(Int)= 0.00061608 Iteration 2 RMS(Cart)= 0.00048700 RMS(Int)= 0.00006781 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00006781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65096 0.00004 0.00005 0.00004 0.00009 2.65105 R2 2.57774 0.00000 -0.00002 -0.00011 -0.00014 2.57760 R3 2.05030 0.00001 0.00001 0.00000 0.00001 2.05031 R4 2.66043 -0.00005 -0.00008 -0.00006 -0.00014 2.66029 R5 2.05031 0.00001 0.00001 0.00001 0.00001 2.05032 R6 2.65999 0.00005 0.00006 0.00006 0.00013 2.66012 R7 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R8 2.65157 -0.00010 -0.00011 -0.00006 -0.00018 2.65139 R9 2.05033 0.00001 0.00001 0.00000 0.00001 2.05034 R10 2.57651 0.00016 0.00016 0.00020 0.00035 2.57686 R11 2.05026 -0.00001 -0.00001 0.00000 -0.00001 2.05025 R12 4.24289 -0.00025 -0.00118 -0.00049 -0.00167 4.24123 R13 5.12019 -0.00030 -0.00149 -0.00087 -0.00239 5.11781 R14 5.37721 0.00012 0.00271 -0.00127 0.00143 5.37864 R15 5.19847 -0.00026 -0.00517 0.00138 -0.00363 5.19485 R16 9.87165 -0.00014 0.00351 0.00371 0.00708 9.87874 R17 5.38774 -0.00027 -0.00610 -0.00237 -0.00834 5.37940 R18 5.36507 0.00011 0.00258 0.00977 0.01231 5.37737 R19 5.02705 0.00058 0.00324 -0.00002 0.00328 5.03033 A1 2.13143 0.00001 0.00004 0.00003 0.00007 2.13150 A2 2.11202 -0.00001 -0.00006 0.00002 -0.00004 2.11198 A3 2.03973 0.00001 0.00002 -0.00005 -0.00003 2.03969 A4 2.07647 0.00001 0.00003 -0.00003 0.00000 2.07648 A5 2.08963 -0.00002 -0.00007 0.00000 -0.00008 2.08956 A6 2.11708 0.00000 0.00004 0.00003 0.00007 2.11715 A7 2.07576 0.00000 -0.00004 0.00003 -0.00001 2.07575 A8 2.10351 0.00001 0.00007 -0.00001 0.00006 2.10357 A9 2.10392 -0.00001 -0.00003 -0.00002 -0.00005 2.10387 A10 2.07644 0.00001 0.00003 0.00002 0.00005 2.07648 A11 2.11700 0.00000 -0.00002 -0.00005 -0.00007 2.11694 A12 2.08974 -0.00001 -0.00001 0.00003 0.00002 2.08976 A13 2.13157 0.00000 0.00004 -0.00007 -0.00003 2.13155 A14 2.11160 0.00002 0.00003 0.00004 0.00007 2.11167 A15 2.04001 -0.00002 -0.00007 0.00003 -0.00005 2.03996 A16 2.07469 -0.00004 -0.00010 0.00001 -0.00008 2.07461 A17 2.09369 0.00017 -0.00091 0.00255 0.00164 2.09533 A18 2.11463 -0.00013 0.00102 -0.00259 -0.00157 2.11306 A19 2.73582 0.00022 -0.00465 0.00338 -0.00115 2.73467 A20 2.51136 -0.00018 0.00500 -0.00340 0.00178 2.51314 A21 1.37484 -0.00004 -0.00450 -0.00597 -0.01047 1.36437 A22 2.48917 -0.00017 -0.00914 -0.01312 -0.02226 2.46690 A23 2.61010 -0.00005 -0.00515 -0.00233 -0.00730 2.60279 A24 1.37995 -0.00006 -0.00288 0.00090 -0.00189 1.37806 A25 2.37109 -0.00010 0.00138 0.01196 0.01355 2.38464 A26 2.65565 -0.00013 0.00547 -0.00724 -0.00174 2.65390 D1 -0.00093 0.00001 0.00010 -0.00008 0.00003 -0.00090 D2 3.13891 0.00002 0.00025 0.00019 0.00044 3.13936 D3 -3.13955 -0.00003 -0.00018 -0.00038 -0.00056 -3.14010 D4 0.00029 -0.00001 -0.00003 -0.00011 -0.00014 0.00016 D5 -0.00002 0.00000 -0.00006 0.00012 0.00007 0.00004 D6 -3.12191 -0.00001 -0.00060 0.00130 0.00070 -3.12121 D7 3.13871 0.00003 0.00021 0.00042 0.00062 3.13934 D8 0.01682 0.00002 -0.00033 0.00159 0.00126 0.01808 D9 0.00038 0.00001 0.00003 0.00009 0.00012 0.00050 D10 3.14109 0.00000 -0.00004 0.00006 0.00002 3.14112 D11 -3.13944 -0.00001 -0.00012 -0.00018 -0.00030 -3.13974 D12 0.00128 -0.00002 -0.00019 -0.00021 -0.00040 0.00088 D13 0.00106 -0.00003 -0.00020 -0.00016 -0.00036 0.00070 D14 3.14035 -0.00001 -0.00015 0.00004 -0.00011 3.14024 D15 -3.13966 -0.00002 -0.00013 -0.00013 -0.00026 -3.13992 D16 -0.00037 0.00000 -0.00008 0.00007 -0.00001 -0.00038 D17 -0.00207 0.00003 0.00025 0.00022 0.00047 -0.00161 D18 3.13734 0.00002 0.00008 0.00044 0.00052 3.13785 D19 -3.14140 0.00002 0.00020 0.00002 0.00022 -3.14118 D20 -0.00199 0.00000 0.00003 0.00024 0.00027 -0.00172 D21 0.00155 -0.00002 -0.00012 -0.00020 -0.00032 0.00123 D22 3.12319 -0.00001 0.00041 -0.00133 -0.00092 3.12228 D23 -3.13795 0.00000 0.00005 -0.00041 -0.00036 -3.13831 D24 -0.01630 0.00001 0.00057 -0.00154 -0.00097 -0.01727 D25 1.10033 0.00002 -0.03471 0.05753 0.02286 1.12319 D26 -1.96010 0.00003 -0.00705 0.03420 0.02711 -1.93299 D27 -2.02110 0.00001 -0.03525 0.05870 0.02349 -1.99761 D28 1.20165 0.00003 -0.00760 0.03537 0.02774 1.22939 D29 2.92773 0.00002 0.01734 -0.02038 -0.00276 2.92497 D30 -0.94478 0.00022 -0.00345 0.01185 0.00865 -0.93613 D31 1.26746 0.00018 0.01620 0.02063 0.03683 1.30429 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.095634 0.001800 NO RMS Displacement 0.024925 0.001200 NO Predicted change in Energy=-1.073236D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 02:34:47 2008, MaxMem= 62914560 cpu: 2.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.584281 1.534655 0.453679 2 6 0 5.950295 1.362098 0.722539 3 6 0 6.597635 0.205093 0.249163 4 6 0 5.853354 -0.741727 -0.479619 5 6 0 4.490555 -0.502145 -0.711876 6 7 0 3.862586 0.617837 -0.252803 7 1 0 7.654399 0.046140 0.442407 8 1 0 4.052936 2.414353 0.801496 9 1 0 6.487136 2.117543 1.286718 10 1 0 6.313790 -1.646144 -0.863343 11 1 0 3.886856 -1.208119 -1.272460 12 47 0 1.689036 0.983013 -0.676458 13 47 0 -0.460222 2.240093 -1.741791 14 47 0 -0.952680 0.115171 -0.068722 15 47 0 -2.570016 -2.227132 -0.032843 16 47 0 -2.223055 -0.917707 2.258649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402874 0.000000 3 C 2.421396 1.407762 0.000000 4 C 2.768304 2.425008 1.407674 0.000000 5 C 2.348586 2.768355 2.421481 1.403055 0.000000 6 N 1.364008 2.421518 2.811196 2.421367 1.363617 7 H 3.411954 2.171219 1.085983 2.171320 3.412168 8 H 1.084976 2.171048 3.414879 3.852740 3.314780 9 H 2.157445 1.084985 2.178576 3.420095 3.852723 10 H 3.852691 3.420040 2.178375 1.084995 2.157744 11 H 3.314931 3.852768 3.414796 2.170999 1.084946 12 Ag 3.156575 4.501025 5.055322 4.511654 3.171035 13 Ag 5.546597 6.923766 7.610419 7.095461 5.752459 14 Ag 5.739842 7.059178 7.557540 6.872061 5.515754 15 Ag 8.097637 9.276254 9.488998 8.564999 7.299886 16 Ag 7.457334 8.623271 9.116101 8.529799 7.353181 6 7 8 9 10 6 N 0.000000 7 H 3.897179 0.000000 8 H 2.091710 4.325265 0.000000 9 H 3.392272 2.523108 2.499774 0.000000 10 H 3.392163 2.523102 4.936678 4.337989 0.000000 11 H 2.091507 4.325311 4.177460 4.936687 2.499851 12 Ag 2.244361 6.141266 3.133863 5.306881 5.323133 13 Ag 4.851337 8.685115 5.183364 7.579754 7.858864 14 Ag 4.844930 8.622519 5.576711 7.822889 7.518992 15 Ag 7.037088 10.484860 8.130375 10.131607 8.941437 16 Ag 6.760201 10.089194 7.253549 9.274957 9.118946 11 12 13 14 15 11 H 0.000000 12 Ag 3.160172 0.000000 13 Ag 5.568439 2.708227 0.000000 14 Ag 5.159572 2.846253 2.748994 0.000000 15 Ag 6.653287 5.372039 5.227603 2.846655 0.000000 16 Ag 7.062866 5.247099 5.392847 2.845584 2.661937 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2901605 0.1041125 0.0881250 Leave Link 202 at Sat May 31 02:34:49 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.1650617706 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 02:34:49 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3054 LenP2D= 13213. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1023 NPtTot= 181564 NUsed= 186201 NTot= 186217 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 02:35:01 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 02:35:01 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 02:35:03 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186201 LGW= 186200. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.061725129950 Grad=1.663D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770617251299D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770619250776D+02 DE=-2.00D-04 ILin= 3 X=4.243D-01 Y=-9.770619895201D+02 DE=-2.64D-04 ILin= 4 X=6.000D-01 Y=-9.770620622765D+02 DE=-3.37D-04 ILin= 5 X=8.485D-01 Y=-9.770621284112D+02 DE=-4.03D-04 ILin= 6 X=1.200D+00 Y=-9.770621484213D+02 DE=-4.23D-04 ILin= 7 X=1.697D+00 Y=-9.770620296781D+02 DE=-3.05D-04 An expanding polynomial of degree 7 produced 1.1059 Iteration 2 EE= -977.062151507254 Delta-E= -0.000426377304 Grad=1.350D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=2.07D-05 Max=6.70D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.15D-05 Max=4.11D-04 LinEq1: Iter= 2 NonCon= 1 RMS=5.99D-06 Max=1.46D-04 LinEq1: Iter= 3 NonCon= 1 RMS=4.46D-06 Max=1.18D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.99D-06 Max=5.72D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.18D-06 Max=3.14D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.59D-07 Max=2.93D-05 LinEq1: Iter= 7 NonCon= 1 RMS=3.86D-07 Max=9.37D-06 LinEq1: Iter= 8 NonCon= 1 RMS=2.28D-07 Max=6.35D-06 LinEq1: Iter= 9 NonCon= 1 RMS=8.54D-08 Max=2.00D-06 LinEq1: Iter= 10 NonCon= 1 RMS=4.50D-08 Max=1.34D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.61D-08 Max=2.59D-07 LinEq1: Iter= 12 NonCon= 0 RMS=8.69D-09 Max=1.09D-07 Linear equations converged to 1.201D-08 1.201D-07 after 12 iterations. Angle between quadratic step and gradient= 37.39 degrees. ILin= 1 X=0.000D+00 Y=-9.770621515073D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621537119D+02 DE=-2.20D-06 ILin= 3 X=1.414D+00 Y=-9.770621533337D+02 DE=-1.83D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.770621515074D+02 DE=-1.48D-10 An expanding polynomial of degree 4 produced 1.0000 Iteration 3 EE= -977.062153711893 Delta-E= -0.000002204639 Grad=1.748D-05 QCNR: CnvC1=1.75D-10 CnvC2=1.75D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.24D-08 Max=1.90D-07 LinEq1: Iter= 1 NonCon= 1 RMS=5.95D-09 Max=1.60D-07 LinEq1: Iter= 2 NonCon= 1 RMS=3.65D-09 Max=1.13D-07 LinEq1: Iter= 3 NonCon= 1 RMS=2.01D-09 Max=4.44D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.24D-09 Max=3.45D-08 LinEq1: Iter= 5 NonCon= 1 RMS=8.04D-10 Max=2.85D-08 LinEq1: Iter= 6 NonCon= 1 RMS=4.04D-10 Max=9.29D-09 LinEq1: Iter= 7 NonCon= 1 RMS=1.94D-10 Max=6.21D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-10 Max=2.22D-09 LinEq1: Iter= 9 NonCon= 0 RMS=4.83D-11 Max=1.52D-09 Linear equations converged to 1.748D-10 1.748D-09 after 9 iterations. Angle between quadratic step and gradient= 41.27 degrees. ILin= 1 X=0.000D+00 Y=-9.770621537119D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621537119D+02 DE=-3.62D-11 Iteration 4 EE= -977.062153711929 Delta-E= -0.000000000036 Grad=1.357D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062153712 a.u. after 4 cycles Convg = 0.1357D-06 34 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 02:53:08 2008, MaxMem= 62914560 cpu: 1080.7 (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= 3240 NPrTT= 20363 LenC2= 3054 LenP2D= 13213. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 02:53:25 2008, MaxMem= 62914560 cpu: 16.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 02:53:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 02:55:07 2008, MaxMem= 62914560 cpu: 100.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.99127390D+00-1.74283068D-01 2.92610926D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012088 0.000006114 -0.000020809 2 6 0.000033296 -0.000024475 -0.000032034 3 6 -0.000004896 0.000022016 0.000058098 4 6 -0.000055918 0.000019820 -0.000050291 5 6 0.000090986 -0.000107849 0.000016291 6 7 -0.000241587 -0.000030016 -0.000055808 7 1 0.000001641 -0.000003380 -0.000014058 8 1 0.000000300 -0.000006879 0.000024104 9 1 -0.000003218 -0.000003148 0.000010442 10 1 0.000000920 0.000005443 -0.000021105 11 1 -0.000007894 0.000015658 -0.000006272 12 47 0.000140396 0.000302187 0.000040566 13 47 0.000033871 -0.000319881 0.000262362 14 47 -0.000231312 -0.000160618 -0.000122436 15 47 0.000078588 -0.000047459 -0.000369432 16 47 0.000152740 0.000332468 0.000280383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369432 RMS 0.000131837 Leave Link 716 at Sat May 31 02:55:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000453806 RMS 0.000085029 Search for a local minimum. Step number 20 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 17 16 18 19 20 Trust test= 1.12D+00 RLast= 7.20D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00052 0.00229 0.00378 0.00623 0.01516 Eigenvalues --- 0.01923 0.01995 0.02016 0.02036 0.02056 Eigenvalues --- 0.02087 0.02145 0.02179 0.02278 0.04904 Eigenvalues --- 0.06197 0.07330 0.08615 0.09117 0.10080 Eigenvalues --- 0.15998 0.15999 0.16001 0.16001 0.16019 Eigenvalues --- 0.17396 0.19288 0.22002 0.22025 0.23497 Eigenvalues --- 0.25039 0.35271 0.35364 0.35387 0.35399 Eigenvalues --- 0.35463 0.41140 0.41913 0.44494 0.45249 Eigenvalues --- 0.50233 0.515311000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.06360467D-05. Quartic linear search produced a step of 0.59165. Iteration 1 RMS(Cart)= 0.05651239 RMS(Int)= 0.00140775 Iteration 2 RMS(Cart)= 0.00150945 RMS(Int)= 0.00004606 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00004605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65105 0.00001 0.00005 0.00004 0.00009 2.65114 R2 2.57760 0.00001 -0.00008 -0.00007 -0.00016 2.57745 R3 2.05031 0.00000 0.00001 0.00000 0.00000 2.05031 R4 2.66029 -0.00003 -0.00008 -0.00007 -0.00015 2.66013 R5 2.05032 0.00000 0.00001 0.00000 0.00001 2.05033 R6 2.66012 0.00003 0.00008 0.00007 0.00014 2.66026 R7 2.05221 0.00000 0.00000 0.00000 0.00001 2.05222 R8 2.65139 -0.00005 -0.00011 -0.00008 -0.00019 2.65121 R9 2.05034 0.00000 0.00001 0.00000 0.00001 2.05035 R10 2.57686 0.00008 0.00021 0.00027 0.00047 2.57734 R11 2.05025 0.00000 -0.00001 0.00000 -0.00001 2.05024 R12 4.24123 -0.00016 -0.00099 -0.00149 -0.00248 4.23875 R13 5.11781 -0.00018 -0.00141 -0.00233 -0.00373 5.11407 R14 5.37864 0.00008 0.00084 -0.00056 0.00031 5.37895 R15 5.19485 -0.00018 -0.00215 -0.00023 -0.00246 5.19238 R16 9.87874 -0.00010 0.00419 -0.00475 -0.00049 9.87824 R17 5.37940 -0.00015 -0.00494 -0.00319 -0.00821 5.37119 R18 5.37737 -0.00016 0.00728 0.00237 0.00966 5.38703 R19 5.03033 0.00045 0.00194 0.00266 0.00461 5.03494 A1 2.13150 0.00001 0.00004 0.00005 0.00010 2.13160 A2 2.11198 -0.00001 -0.00002 0.00001 -0.00001 2.11198 A3 2.03969 0.00000 -0.00002 -0.00007 -0.00009 2.03961 A4 2.07648 0.00001 0.00000 -0.00003 -0.00003 2.07644 A5 2.08956 -0.00001 -0.00005 -0.00003 -0.00007 2.08948 A6 2.11715 0.00000 0.00004 0.00006 0.00010 2.11726 A7 2.07575 0.00000 -0.00001 0.00003 0.00002 2.07577 A8 2.10357 0.00000 0.00004 0.00000 0.00003 2.10360 A9 2.10387 0.00000 -0.00003 -0.00003 -0.00006 2.10381 A10 2.07648 0.00001 0.00003 0.00005 0.00007 2.07656 A11 2.11694 0.00000 -0.00004 -0.00007 -0.00011 2.11682 A12 2.08976 -0.00001 0.00001 0.00003 0.00004 2.08980 A13 2.13155 0.00000 -0.00002 -0.00009 -0.00010 2.13145 A14 2.11167 0.00001 0.00004 0.00012 0.00017 2.11184 A15 2.03996 -0.00001 -0.00003 -0.00004 -0.00006 2.03990 A16 2.07461 -0.00002 -0.00005 -0.00001 -0.00006 2.07455 A17 2.09533 0.00002 0.00097 0.00320 0.00417 2.09951 A18 2.11306 0.00000 -0.00093 -0.00322 -0.00415 2.10891 A19 2.73467 0.00023 -0.00068 0.01073 0.00994 2.74461 A20 2.51314 -0.00019 0.00105 -0.00997 -0.00902 2.50412 A21 1.36437 0.00000 -0.00620 0.00384 -0.00240 1.36197 A22 2.46690 -0.00004 -0.01317 0.00979 -0.00325 2.46366 A23 2.60279 -0.00006 -0.00432 0.00925 0.00477 2.60756 A24 1.37806 -0.00010 -0.00112 0.00385 0.00264 1.38070 A25 2.38464 -0.00012 0.00802 -0.01342 -0.00545 2.37919 A26 2.65390 -0.00015 -0.00103 -0.01197 -0.01279 2.64111 D1 -0.00090 0.00001 0.00002 0.00005 0.00007 -0.00084 D2 3.13936 0.00001 0.00026 -0.00025 0.00001 3.13936 D3 -3.14010 -0.00001 -0.00033 0.00033 0.00001 -3.14009 D4 0.00016 0.00000 -0.00008 0.00003 -0.00005 0.00010 D5 0.00004 0.00000 0.00004 0.00000 0.00004 0.00009 D6 -3.12121 -0.00001 0.00041 0.00154 0.00196 -3.11925 D7 3.13934 0.00001 0.00037 -0.00027 0.00010 3.13944 D8 0.01808 0.00001 0.00074 0.00127 0.00202 0.02010 D9 0.00050 0.00001 0.00007 -0.00012 -0.00005 0.00045 D10 3.14112 0.00000 0.00001 -0.00010 -0.00008 3.14103 D11 -3.13974 0.00000 -0.00018 0.00019 0.00001 -3.13972 D12 0.00088 -0.00001 -0.00024 0.00021 -0.00002 0.00086 D13 0.00070 -0.00002 -0.00021 0.00014 -0.00007 0.00063 D14 3.14024 -0.00001 -0.00007 -0.00005 -0.00011 3.14013 D15 -3.13992 -0.00001 -0.00015 0.00011 -0.00004 -3.13996 D16 -0.00038 0.00000 -0.00001 -0.00007 -0.00008 -0.00046 D17 -0.00161 0.00002 0.00028 -0.00009 0.00019 -0.00142 D18 3.13785 0.00001 0.00030 -0.00006 0.00025 3.13810 D19 -3.14118 0.00001 0.00013 0.00010 0.00023 -3.14095 D20 -0.00172 0.00000 0.00016 0.00013 0.00029 -0.00143 D21 0.00123 -0.00001 -0.00019 0.00001 -0.00017 0.00106 D22 3.12228 0.00000 -0.00054 -0.00146 -0.00200 3.12027 D23 -3.13831 0.00000 -0.00022 -0.00001 -0.00023 -3.13854 D24 -0.01727 0.00001 -0.00057 -0.00149 -0.00206 -0.01933 D25 1.12319 0.00002 0.01352 0.08815 0.10168 1.22487 D26 -1.93299 0.00002 0.01604 0.04510 0.06114 -1.87186 D27 -1.99761 0.00001 0.01390 0.08969 0.10358 -1.89403 D28 1.22939 0.00001 0.01641 0.04663 0.06304 1.29243 D29 2.92497 0.00004 -0.00163 -0.02486 -0.02662 2.89835 D30 -0.93613 0.00017 0.00512 0.02087 0.02596 -0.91017 D31 1.30429 0.00002 0.02179 -0.02519 -0.00338 1.30091 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.187361 0.001800 NO RMS Displacement 0.057322 0.001200 NO Predicted change in Energy=-4.959061D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 02:55:11 2008, MaxMem= 62914560 cpu: 2.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.567140 1.512695 0.483852 2 6 0 5.930645 1.338007 0.764074 3 6 0 6.590461 0.201798 0.258862 4 6 0 5.860840 -0.722856 -0.512130 5 6 0 4.499802 -0.482626 -0.753285 6 7 0 3.859628 0.617522 -0.263400 7 1 0 7.645601 0.041712 0.459904 8 1 0 4.026414 2.376846 0.855384 9 1 0 6.455912 2.076086 1.361178 10 1 0 6.331389 -1.610738 -0.921365 11 1 0 3.907150 -1.171747 -1.345712 12 47 0 1.691455 0.979731 -0.709605 13 47 0 -0.458524 2.171986 -1.840938 14 47 0 -0.948108 0.120932 -0.079324 15 47 0 -2.536694 -2.231900 0.059614 16 47 0 -2.206223 -0.824428 2.297629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402921 0.000000 3 C 2.421343 1.407682 0.000000 4 C 2.768272 2.425021 1.407751 0.000000 5 C 2.348691 2.768464 2.421515 1.402957 0.000000 6 N 1.363926 2.421552 2.811234 2.421431 1.363868 7 H 3.411933 2.171169 1.085986 2.171356 3.412156 8 H 1.084978 2.171087 3.414822 3.852709 3.314890 9 H 2.157446 1.084988 2.178568 3.420156 3.852834 10 H 3.852667 3.420000 2.178380 1.084999 2.157683 11 H 3.314985 3.852869 3.414886 2.171006 1.084940 12 Ag 3.158790 4.502313 5.054045 4.507945 3.166577 13 Ag 5.576434 6.950042 7.614394 7.076737 5.728434 14 Ag 5.715953 7.036322 7.546584 6.874668 5.522520 15 Ag 8.041544 9.216091 9.448151 8.551180 7.296097 16 Ag 7.391236 8.557835 9.087979 8.542983 7.375342 6 7 8 9 10 6 N 0.000000 7 H 3.897219 0.000000 8 H 2.091583 4.325248 0.000000 9 H 3.392249 2.523158 2.499749 0.000000 10 H 3.392295 2.523024 4.936656 4.337992 0.000000 11 H 2.091684 4.325362 4.177507 4.936787 2.499944 12 Ag 2.243049 6.139991 3.138974 5.309443 5.318304 13 Ag 4.852980 8.689579 5.237059 7.620510 7.826719 14 Ag 4.836818 8.610974 5.541542 7.792123 7.529859 15 Ag 7.009742 10.440722 8.059043 10.055833 8.943772 16 Ag 6.740374 10.059118 7.153600 9.182729 9.158112 11 12 13 14 15 11 H 0.000000 12 Ag 3.153220 0.000000 13 Ag 5.521314 2.706251 0.000000 14 Ag 5.181533 2.846415 2.747690 0.000000 15 Ag 6.679969 5.365027 5.227342 2.842311 0.000000 16 Ag 7.125159 5.243123 5.400064 2.850696 2.664376 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2873855 0.1046932 0.0884421 Leave Link 202 at Sat May 31 02:55:13 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.6412899339 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 02:55:14 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13221. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1023 NPtTot= 181564 NUsed= 186201 NTot= 186217 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 02:55:25 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 02:55:26 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 02:55:27 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186201 LGW= 186200. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.059335068644 Grad=4.321D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770593350686D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770606492220D+02 DE=-1.31D-03 ILin= 3 X=4.243D-01 Y=-9.770610736361D+02 DE=-1.74D-03 ILin= 4 X=6.000D-01 Y=-9.770615539022D+02 DE=-2.22D-03 ILin= 5 X=8.485D-01 Y=-9.770619931806D+02 DE=-2.66D-03 ILin= 6 X=1.200D+00 Y=-9.770621345191D+02 DE=-2.80D-03 ILin= 7 X=1.697D+00 Y=-9.770613745590D+02 DE=-2.04D-03 An expanding polynomial of degree 7 produced 1.1126 Iteration 2 EE= -977.062151896772 Delta-E= -0.002816828128 Grad=3.574D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=5.34D-05 Max=1.89D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.28D-05 Max=9.85D-04 LinEq1: Iter= 2 NonCon= 1 RMS=2.18D-05 Max=6.61D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.56D-05 Max=4.59D-04 LinEq1: Iter= 4 NonCon= 1 RMS=8.63D-06 Max=1.52D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.78D-06 Max=6.39D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.94D-06 Max=6.26D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.04D-06 Max=3.22D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.17D-07 Max=1.24D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.05D-07 Max=3.96D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-07 Max=2.49D-06 LinEq1: Iter= 11 NonCon= 1 RMS=4.65D-08 Max=1.83D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.45D-08 Max=2.78D-07 LinEq1: Iter= 13 NonCon= 1 RMS=8.87D-09 Max=2.48D-07 LinEq1: Iter= 14 NonCon= 0 RMS=3.58D-09 Max=6.18D-08 Linear equations converged to 1.201D-08 1.201D-07 after 14 iterations. Angle between quadratic step and gradient= 35.20 degrees. ILin= 1 X=0.000D+00 Y=-9.770621518968D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621669125D+02 DE=-1.50D-05 ILin= 3 X=1.414D+00 Y=-9.770621643379D+02 DE=-1.24D-05 An expanding polynomial of degree 3 produced 1.0001 Iteration 3 EE= -977.062166912463 Delta-E= -0.000015015692 Grad=1.159D-05 QCNR: CnvC1=1.16D-10 CnvC2=1.16D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.59D-08 Max=9.94D-07 LinEq1: Iter= 1 NonCon= 1 RMS=2.18D-08 Max=5.53D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.61D-08 Max=5.41D-07 LinEq1: Iter= 3 NonCon= 1 RMS=8.64D-09 Max=2.96D-07 LinEq1: Iter= 4 NonCon= 1 RMS=5.37D-09 Max=1.49D-07 LinEq1: Iter= 5 NonCon= 1 RMS=2.57D-09 Max=4.08D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.12D-09 Max=3.04D-08 LinEq1: Iter= 7 NonCon= 1 RMS=5.95D-10 Max=2.19D-08 LinEq1: Iter= 8 NonCon= 1 RMS=3.82D-10 Max=1.67D-08 LinEq1: Iter= 9 NonCon= 1 RMS=2.21D-10 Max=5.82D-09 LinEq1: Iter= 10 NonCon= 0 RMS=5.98D-11 Max=1.07D-09 Linear equations converged to 1.159D-10 1.159D-09 after 10 iterations. Angle between quadratic step and gradient= 63.34 degrees. ILin= 1 X=0.000D+00 Y=-9.770621669125D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621669125D+02 DE=-1.98D-11 Iteration 4 EE= -977.062166912483 Delta-E= -0.000000000020 Grad=1.681D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062166912 a.u. after 4 cycles Convg = 0.1681D-06 36 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 03:14:45 2008, MaxMem= 62914560 cpu: 1153.7 (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= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13221. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 03:15:03 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 03:15:04 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 03:16:46 2008, MaxMem= 62914560 cpu: 101.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.01075071D+00-1.65669035D-01 3.13428679D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031697 0.000057290 0.000011204 2 6 -0.000005409 0.000003629 -0.000009780 3 6 -0.000006793 -0.000021920 0.000024936 4 6 0.000008310 0.000022805 -0.000035974 5 6 0.000053302 0.000005271 0.000076449 6 7 -0.000058730 -0.000184253 -0.000155407 7 1 0.000001484 -0.000002789 -0.000016028 8 1 0.000004160 -0.000004319 0.000007341 9 1 0.000003373 -0.000009119 0.000002050 10 1 -0.000004557 0.000004051 -0.000017924 11 1 -0.000007473 0.000013035 -0.000013491 12 47 0.000094542 0.000215500 0.000077101 13 47 -0.000017650 -0.000143767 0.000201308 14 47 -0.000246271 -0.000195294 0.000128024 15 47 0.000009668 -0.000122843 -0.000197721 16 47 0.000203743 0.000362723 -0.000082088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362723 RMS 0.000107157 Leave Link 716 at Sat May 31 03:16:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000392608 RMS 0.000074826 Search for a local minimum. Step number 21 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 17 16 18 19 20 21 Trust test= 2.66D+00 RLast= 1.76D-01 DXMaxT set to 5.27D-01 Eigenvalues --- 0.00015 0.00222 0.00376 0.00621 0.01528 Eigenvalues --- 0.01956 0.01996 0.02016 0.02040 0.02054 Eigenvalues --- 0.02088 0.02154 0.02180 0.02262 0.06029 Eigenvalues --- 0.06475 0.07292 0.08530 0.08908 0.10123 Eigenvalues --- 0.15997 0.15999 0.16001 0.16004 0.16019 Eigenvalues --- 0.17301 0.20096 0.22005 0.22028 0.23500 Eigenvalues --- 0.25147 0.35271 0.35364 0.35387 0.35399 Eigenvalues --- 0.35464 0.41144 0.41915 0.44515 0.45250 Eigenvalues --- 0.50246 0.515981000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.49005594D-05. Quartic linear search produced a step of 0.64610. Iteration 1 RMS(Cart)= 0.09229226 RMS(Int)= 0.00417526 Iteration 2 RMS(Cart)= 0.00488312 RMS(Int)= 0.00008139 Iteration 3 RMS(Cart)= 0.00000848 RMS(Int)= 0.00008102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65114 0.00000 0.00006 0.00006 0.00011 2.65125 R2 2.57745 0.00003 -0.00010 -0.00009 -0.00019 2.57726 R3 2.05031 0.00000 0.00000 -0.00001 -0.00001 2.05031 R4 2.66013 0.00001 -0.00010 -0.00006 -0.00016 2.65997 R5 2.05033 0.00000 0.00000 0.00001 0.00001 2.05034 R6 2.66026 -0.00001 0.00009 0.00007 0.00017 2.66043 R7 2.05222 0.00000 0.00000 0.00001 0.00001 2.05223 R8 2.65121 -0.00001 -0.00012 -0.00008 -0.00020 2.65101 R9 2.05035 0.00000 0.00001 0.00001 0.00001 2.05037 R10 2.57734 -0.00002 0.00031 0.00022 0.00053 2.57786 R11 2.05024 0.00000 -0.00001 0.00001 0.00000 2.05024 R12 4.23875 -0.00004 -0.00160 -0.00113 -0.00273 4.23601 R13 5.11407 -0.00006 -0.00241 -0.00297 -0.00538 5.10869 R14 5.37895 0.00009 0.00020 -0.00069 -0.00042 5.37852 R15 5.19238 -0.00015 -0.00159 -0.00066 -0.00239 5.18999 R16 9.87824 -0.00003 -0.00032 0.03324 0.03299 9.91124 R17 5.37119 -0.00004 -0.00530 -0.00373 -0.00910 5.36208 R18 5.38703 -0.00039 0.00624 0.00332 0.00960 5.39664 R19 5.03494 0.00028 0.00298 0.00413 0.00705 5.04199 A1 2.13160 -0.00001 0.00006 0.00005 0.00012 2.13172 A2 2.11198 0.00000 0.00000 0.00003 0.00003 2.11200 A3 2.03961 0.00001 -0.00006 -0.00008 -0.00014 2.03946 A4 2.07644 0.00000 -0.00002 -0.00003 -0.00005 2.07639 A5 2.08948 0.00000 -0.00005 -0.00001 -0.00006 2.08943 A6 2.11726 0.00000 0.00007 0.00004 0.00011 2.11736 A7 2.07577 0.00000 0.00002 0.00002 0.00003 2.07580 A8 2.10360 0.00001 0.00002 0.00003 0.00006 2.10366 A9 2.10381 0.00000 -0.00004 -0.00005 -0.00009 2.10372 A10 2.07656 0.00000 0.00005 0.00003 0.00008 2.07663 A11 2.11682 0.00000 -0.00007 -0.00006 -0.00014 2.11669 A12 2.08980 0.00000 0.00002 0.00004 0.00006 2.08986 A13 2.13145 0.00001 -0.00007 -0.00005 -0.00011 2.13134 A14 2.11184 0.00000 0.00011 0.00012 0.00023 2.11207 A15 2.03990 -0.00001 -0.00004 -0.00007 -0.00012 2.03978 A16 2.07455 -0.00001 -0.00004 -0.00002 -0.00006 2.07449 A17 2.09951 -0.00014 0.00270 0.00218 0.00488 2.10439 A18 2.10891 0.00014 -0.00268 -0.00218 -0.00486 2.10405 A19 2.74461 0.00009 0.00642 0.00417 0.01036 2.75497 A20 2.50412 -0.00006 -0.00583 -0.00411 -0.01016 2.49396 A21 1.36197 0.00001 -0.00155 -0.01693 -0.01866 1.34332 A22 2.46366 -0.00001 -0.00210 -0.02816 -0.03019 2.43347 A23 2.60756 -0.00013 0.00308 -0.00613 -0.00339 2.60417 A24 1.38070 -0.00016 0.00171 -0.00759 -0.00601 1.37469 A25 2.37919 -0.00004 -0.00352 0.00741 0.00361 2.38280 A26 2.64111 -0.00018 -0.00826 -0.01399 -0.02209 2.61902 D1 -0.00084 0.00001 0.00004 0.00046 0.00051 -0.00033 D2 3.13936 0.00001 0.00001 0.00025 0.00025 3.13962 D3 -3.14009 0.00000 0.00001 0.00015 0.00016 -3.13994 D4 0.00010 0.00000 -0.00003 -0.00006 -0.00009 0.00001 D5 0.00009 -0.00001 0.00003 -0.00025 -0.00022 -0.00013 D6 -3.11925 -0.00002 0.00127 0.00069 0.00197 -3.11728 D7 3.13944 0.00001 0.00006 0.00005 0.00011 3.13955 D8 0.02010 0.00000 0.00130 0.00099 0.00230 0.02240 D9 0.00045 0.00000 -0.00003 -0.00008 -0.00012 0.00033 D10 3.14103 -0.00001 -0.00005 -0.00033 -0.00039 3.14065 D11 -3.13972 0.00000 0.00001 0.00013 0.00014 -3.13959 D12 0.00086 -0.00001 -0.00001 -0.00012 -0.00013 0.00073 D13 0.00063 -0.00002 -0.00005 -0.00047 -0.00052 0.00010 D14 3.14013 -0.00001 -0.00007 -0.00022 -0.00029 3.13984 D15 -3.13996 -0.00001 -0.00003 -0.00023 -0.00025 -3.14021 D16 -0.00046 0.00000 -0.00005 0.00003 -0.00002 -0.00048 D17 -0.00142 0.00002 0.00012 0.00071 0.00083 -0.00059 D18 3.13810 0.00000 0.00016 0.00028 0.00044 3.13855 D19 -3.14095 0.00001 0.00015 0.00046 0.00060 -3.14035 D20 -0.00143 -0.00001 0.00019 0.00003 0.00021 -0.00122 D21 0.00106 -0.00001 -0.00011 -0.00035 -0.00046 0.00060 D22 3.12027 0.00000 -0.00129 -0.00124 -0.00252 3.11775 D23 -3.13854 0.00001 -0.00015 0.00007 -0.00008 -3.13863 D24 -0.01933 0.00001 -0.00133 -0.00082 -0.00215 -0.02147 D25 1.22487 0.00001 0.06569 0.08710 0.15284 1.37771 D26 -1.87186 0.00004 0.03950 0.06296 0.10242 -1.76943 D27 -1.89403 0.00001 0.06692 0.08804 0.15500 -1.73903 D28 1.29243 0.00003 0.04073 0.06389 0.10459 1.39702 D29 2.89835 0.00004 -0.01720 -0.02033 -0.03767 2.86068 D30 -0.91017 0.00011 0.01677 0.03705 0.05357 -0.85660 D31 1.30091 0.00008 -0.00218 0.03830 0.03616 1.33707 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.333475 0.001800 NO RMS Displacement 0.095731 0.001200 NO Predicted change in Energy=-1.201250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 03:16:50 2008, MaxMem= 62914560 cpu: 2.8 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.536121 1.470358 0.530155 2 6 0 5.895869 1.294648 0.827754 3 6 0 6.579136 0.196830 0.271633 4 6 0 5.876058 -0.689767 -0.566004 5 6 0 4.517175 -0.451383 -0.820183 6 7 0 3.854192 0.612008 -0.281158 7 1 0 7.632031 0.037017 0.484357 8 1 0 3.977760 2.305726 0.939503 9 1 0 6.400258 2.002853 1.476791 10 1 0 6.365488 -1.547168 -1.016073 11 1 0 3.944462 -1.111753 -1.462838 12 47 0 1.693347 0.968752 -0.758926 13 47 0 -0.452237 2.071086 -1.979466 14 47 0 -0.945942 0.137647 -0.092426 15 47 0 -2.437155 -2.255870 0.221784 16 47 0 -2.219676 -0.647961 2.339834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402981 0.000000 3 C 2.421285 1.407597 0.000000 4 C 2.768237 2.425048 1.407838 0.000000 5 C 2.348800 2.768595 2.421554 1.402853 0.000000 6 N 1.363826 2.421597 2.811275 2.421507 1.364146 7 H 3.411923 2.171132 1.085992 2.171385 3.412138 8 H 1.084976 2.171155 3.414770 3.852670 3.314983 9 H 2.157470 1.084993 2.178560 3.420234 3.852968 10 H 3.852645 3.419965 2.178385 1.085007 2.157633 11 H 3.315023 3.852995 3.415009 2.171047 1.084939 12 Ag 3.161440 4.503883 5.052608 4.503663 3.161415 13 Ag 5.616296 6.984397 7.617118 7.047517 5.692262 14 Ag 5.675979 6.999698 7.534112 6.888293 5.542764 15 Ag 7.912423 9.078142 9.344074 8.496045 7.259791 16 Ag 7.307735 8.480695 9.078007 8.601543 7.443756 6 7 8 9 10 6 N 0.000000 7 H 3.897267 0.000000 8 H 2.091402 4.325262 0.000000 9 H 3.392239 2.523232 2.499782 0.000000 10 H 3.392455 2.522907 4.936630 4.337998 0.000000 11 H 2.091857 4.325437 4.177501 4.936914 2.500111 12 Ag 2.241602 6.138554 3.144949 5.312514 5.312710 13 Ag 4.853709 8.692712 5.310396 7.675093 7.778256 14 Ag 4.827207 8.597931 5.477982 7.740032 7.559679 15 Ag 6.932440 10.330284 7.904075 9.889976 8.917459 16 Ag 6.734166 10.048289 7.006668 9.059520 9.261518 11 12 13 14 15 11 H 0.000000 12 Ag 3.145077 0.000000 13 Ag 5.452369 2.703403 0.000000 14 Ag 5.230208 2.846191 2.746425 0.000000 15 Ag 6.698655 5.331136 5.244802 2.837493 0.000000 16 Ag 7.257548 5.246696 5.401241 2.855778 2.668109 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2826627 0.1056095 0.0890832 Leave Link 202 at Sat May 31 03:16:52 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.4527956309 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 03:16:52 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3060 LenP2D= 13227. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 03:17:03 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 03:17:04 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 03:17:05 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.054344068939 Grad=7.187D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770543440689D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770579847328D+02 DE=-3.64D-03 ILin= 3 X=4.243D-01 Y=-9.770591599936D+02 DE=-4.82D-03 ILin= 4 X=6.000D-01 Y=-9.770604891562D+02 DE=-6.15D-03 ILin= 5 X=8.485D-01 Y=-9.770617028371D+02 DE=-7.36D-03 ILin= 6 X=1.200D+00 Y=-9.770620867056D+02 DE=-7.74D-03 ILin= 7 X=1.697D+00 Y=-9.770599639281D+02 DE=-5.62D-03 An expanding polynomial of degree 7 produced 1.1107 Iteration 2 EE= -977.062137134128 Delta-E= -0.007793065188 Grad=6.135D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=8.91D-05 Max=2.89D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.33D-05 Max=1.75D-03 LinEq1: Iter= 2 NonCon= 1 RMS=4.59D-05 Max=1.30D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.83D-05 Max=8.80D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.34D-05 Max=2.29D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.04D-06 Max=1.45D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.60D-06 Max=4.56D-05 LinEq1: Iter= 7 NonCon= 1 RMS=9.31D-07 Max=1.97D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.43D-07 Max=1.84D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.82D-07 Max=9.15D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.08D-07 Max=7.16D-06 LinEq1: Iter= 11 NonCon= 1 RMS=7.64D-08 Max=2.11D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.74D-08 Max=4.40D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.36D-08 Max=4.20D-07 LinEq1: Iter= 14 NonCon= 1 RMS=6.60D-09 Max=1.51D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.18D-09 Max=6.85D-08 Linear equations converged to 1.201D-08 1.201D-07 after 15 iterations. Angle between quadratic step and gradient= 36.43 degrees. ILin= 1 X=0.000D+00 Y=-9.770621371341D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621792143D+02 DE=-4.21D-05 ILin= 3 X=1.414D+00 Y=-9.770621720056D+02 DE=-3.49D-05 An expanding polynomial of degree 3 produced 1.0002 Iteration 3 EE= -977.062179214288 Delta-E= -0.000042080160 Grad=1.064D-05 QCNR: CnvC1=1.06D-10 CnvC2=1.06D-09 LinEq1: Iter= 0 NonCon= 1 RMS=9.68D-08 Max=2.54D-06 LinEq1: Iter= 1 NonCon= 1 RMS=5.91D-08 Max=1.66D-06 LinEq1: Iter= 2 NonCon= 1 RMS=4.17D-08 Max=1.43D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.53D-08 Max=8.02D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.51D-08 Max=3.62D-07 LinEq1: Iter= 5 NonCon= 1 RMS=6.99D-09 Max=1.42D-07 LinEq1: Iter= 6 NonCon= 1 RMS=3.03D-09 Max=5.92D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.50D-09 Max=5.89D-08 LinEq1: Iter= 8 NonCon= 1 RMS=8.34D-10 Max=3.97D-08 LinEq1: Iter= 9 NonCon= 1 RMS=5.46D-10 Max=1.44D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.00D-10 Max=4.55D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.05D-10 Max=2.09D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.17D-11 Max=7.82D-10 Linear equations converged to 1.064D-10 1.064D-09 after 12 iterations. Angle between quadratic step and gradient= 63.13 degrees. ILin= 1 X=0.000D+00 Y=-9.770621792143D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621792143D+02 DE=-4.87D-11 Iteration 4 EE= -977.062179214337 Delta-E= -0.000000000049 Grad=1.755D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062179214 a.u. after 4 cycles Convg = 0.1755D-06 39 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 03:37:54 2008, MaxMem= 62914560 cpu: 1244.1 (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= 3240 NPrTT= 20363 LenC2= 3060 LenP2D= 13227. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 03:38:12 2008, MaxMem= 62914560 cpu: 16.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 03:38:13 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 03:39:55 2008, MaxMem= 62914560 cpu: 101.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.04323315D+00-1.46725844D-01 3.50071470D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077154 0.000069306 0.000081449 2 6 -0.000060029 0.000029298 0.000003149 3 6 0.000008427 -0.000051955 -0.000036114 4 6 0.000065085 0.000014426 0.000012377 5 6 0.000016554 0.000150254 0.000104493 6 7 0.000146422 -0.000324925 -0.000278611 7 1 -0.000003022 -0.000002527 -0.000014136 8 1 0.000013733 0.000011042 -0.000017079 9 1 0.000010605 -0.000016329 -0.000002416 10 1 -0.000012979 0.000001686 -0.000016682 11 1 -0.000002803 0.000005815 -0.000012743 12 47 0.000137186 0.000094126 0.000173718 13 47 -0.000195512 0.000041675 0.000086703 14 47 -0.000209513 -0.000201550 0.000414966 15 47 -0.000016781 0.000014016 0.000132650 16 47 0.000179784 0.000165641 -0.000631724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631724 RMS 0.000152053 Leave Link 716 at Sat May 31 03:39:55 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000574464 RMS 0.000103866 Search for a local minimum. Step number 22 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 19 20 21 22 Trust test= 1.02D+00 RLast= 2.79D-01 DXMaxT set to 7.45D-01 Eigenvalues --- 0.00014 0.00110 0.00339 0.00588 0.01521 Eigenvalues --- 0.01920 0.01994 0.02016 0.02036 0.02051 Eigenvalues --- 0.02090 0.02146 0.02182 0.02259 0.05799 Eigenvalues --- 0.06497 0.07724 0.07832 0.09138 0.10094 Eigenvalues --- 0.15996 0.15999 0.16001 0.16005 0.16020 Eigenvalues --- 0.17267 0.20290 0.22004 0.22031 0.23495 Eigenvalues --- 0.24983 0.35272 0.35364 0.35387 0.35399 Eigenvalues --- 0.35464 0.41143 0.41913 0.44508 0.45245 Eigenvalues --- 0.50249 0.515861000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.06691191D-05. Quartic linear search produced a step of -0.09511. Iteration 1 RMS(Cart)= 0.08407371 RMS(Int)= 0.00795104 Iteration 2 RMS(Cart)= 0.00950493 RMS(Int)= 0.00068088 Iteration 3 RMS(Cart)= 0.00008362 RMS(Int)= 0.00067564 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00067564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65125 -0.00003 -0.00001 0.00009 0.00008 2.65133 R2 2.57726 0.00004 0.00002 -0.00019 -0.00017 2.57709 R3 2.05031 0.00000 0.00000 -0.00001 -0.00001 2.05030 R4 2.65997 0.00004 0.00002 -0.00006 -0.00004 2.65993 R5 2.05034 -0.00001 0.00000 0.00001 0.00001 2.05035 R6 2.66043 -0.00004 -0.00002 0.00007 0.00005 2.66048 R7 2.05223 0.00000 0.00000 0.00001 0.00001 2.05224 R8 2.65101 0.00003 0.00002 -0.00008 -0.00006 2.65094 R9 2.05037 0.00000 0.00000 0.00003 0.00003 2.05039 R10 2.57786 -0.00012 -0.00005 0.00028 0.00023 2.57809 R11 2.05024 0.00000 0.00000 0.00000 0.00000 2.05023 R12 4.23601 0.00009 0.00026 -0.00086 -0.00065 4.23537 R13 5.10869 0.00018 0.00051 -0.00129 -0.00079 5.10790 R14 5.37852 0.00011 0.00004 -0.00021 -0.00005 5.37848 R15 5.18999 -0.00009 0.00023 -0.00267 -0.00189 5.18810 R16 9.91124 -0.00004 -0.00314 0.05590 0.05204 9.96328 R17 5.36208 0.00009 0.00087 -0.00913 -0.00794 5.35414 R18 5.39664 -0.00057 -0.00091 0.01202 0.01060 5.40724 R19 5.04199 -0.00016 -0.00067 0.00396 0.00428 5.04627 A1 2.13172 -0.00002 -0.00001 0.00007 0.00006 2.13178 A2 2.11200 0.00000 0.00000 0.00005 0.00005 2.11205 A3 2.03946 0.00001 0.00001 -0.00013 -0.00011 2.03935 A4 2.07639 0.00000 0.00000 -0.00002 -0.00002 2.07637 A5 2.08943 0.00001 0.00001 -0.00005 -0.00004 2.08939 A6 2.11736 -0.00001 -0.00001 0.00007 0.00006 2.11742 A7 2.07580 -0.00001 0.00000 0.00000 0.00000 2.07580 A8 2.10366 0.00001 -0.00001 0.00008 0.00007 2.10373 A9 2.10372 0.00000 0.00001 -0.00008 -0.00007 2.10365 A10 2.07663 -0.00001 -0.00001 0.00002 0.00002 2.07665 A11 2.11669 0.00002 0.00001 -0.00012 -0.00011 2.11658 A12 2.08986 -0.00001 -0.00001 0.00010 0.00009 2.08996 A13 2.13134 0.00002 0.00001 -0.00004 -0.00002 2.13131 A14 2.11207 -0.00001 -0.00002 0.00008 0.00005 2.11212 A15 2.03978 -0.00001 0.00001 -0.00004 -0.00003 2.03975 A16 2.07449 0.00001 0.00001 -0.00004 -0.00003 2.07445 A17 2.10439 -0.00030 -0.00046 0.00243 0.00197 2.10635 A18 2.10405 0.00029 0.00046 -0.00243 -0.00196 2.10209 A19 2.75497 -0.00007 -0.00099 -0.00269 -0.00399 2.75098 A20 2.49396 0.00012 0.00097 0.00309 0.00424 2.49821 A21 1.34332 0.00006 0.00177 -0.04393 -0.04246 1.30086 A22 2.43347 0.00005 0.00287 -0.08491 -0.07985 2.35362 A23 2.60417 -0.00021 0.00032 -0.02715 -0.02623 2.57795 A24 1.37469 -0.00018 0.00057 -0.01649 -0.01581 1.35888 A25 2.38280 0.00018 -0.00034 0.05582 0.05708 2.43988 A26 2.61902 -0.00017 0.00210 -0.01822 -0.01289 2.60613 D1 -0.00033 0.00000 -0.00005 0.00020 0.00015 -0.00018 D2 3.13962 0.00000 -0.00002 -0.00034 -0.00036 3.13925 D3 -3.13994 0.00001 -0.00002 0.00086 0.00085 -3.13909 D4 0.00001 0.00001 0.00001 0.00032 0.00033 0.00034 D5 -0.00013 0.00000 0.00002 -0.00011 -0.00009 -0.00022 D6 -3.11728 -0.00001 -0.00019 0.00156 0.00138 -3.11591 D7 3.13955 -0.00001 -0.00001 -0.00074 -0.00076 3.13879 D8 0.02240 -0.00002 -0.00022 0.00092 0.00071 0.02311 D9 0.00033 0.00000 0.00001 -0.00017 -0.00016 0.00017 D10 3.14065 0.00000 0.00004 -0.00036 -0.00032 3.14032 D11 -3.13959 0.00000 -0.00001 0.00037 0.00036 -3.13923 D12 0.00073 0.00000 0.00001 0.00018 0.00020 0.00093 D13 0.00010 0.00000 0.00005 0.00007 0.00012 0.00022 D14 3.13984 0.00000 0.00003 -0.00008 -0.00005 3.13978 D15 -3.14021 0.00000 0.00002 0.00026 0.00028 -3.13993 D16 -0.00048 0.00000 0.00000 0.00011 0.00011 -0.00037 D17 -0.00059 0.00000 -0.00008 0.00002 -0.00006 -0.00064 D18 3.13855 0.00000 -0.00004 0.00006 0.00001 3.13856 D19 -3.14035 0.00000 -0.00006 0.00017 0.00011 -3.14024 D20 -0.00122 0.00000 -0.00002 0.00020 0.00018 -0.00104 D21 0.00060 0.00000 0.00004 0.00000 0.00004 0.00064 D22 3.11775 0.00000 0.00024 -0.00160 -0.00136 3.11639 D23 -3.13863 0.00000 0.00001 -0.00004 -0.00003 -3.13866 D24 -0.02147 0.00000 0.00020 -0.00164 -0.00143 -0.02290 D25 1.37771 0.00000 -0.01454 0.11719 0.10329 1.48100 D26 -1.76943 0.00001 -0.00974 0.09397 0.08359 -1.68584 D27 -1.73903 -0.00001 -0.01474 0.11885 0.10475 -1.63428 D28 1.39702 0.00001 -0.00995 0.09564 0.08505 1.48207 D29 2.86068 0.00002 0.00358 -0.03488 -0.02918 2.83150 D30 -0.85660 -0.00001 -0.00510 0.05260 0.05033 -0.80627 D31 1.33707 0.00018 -0.00344 0.13964 0.13641 1.47349 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.351468 0.001800 NO RMS Displacement 0.091656 0.001200 NO Predicted change in Energy=-1.176065D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 03:39:59 2008, MaxMem= 62914560 cpu: 2.8 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.516858 1.431132 0.564918 2 6 0 5.876104 1.258391 0.866721 3 6 0 6.577163 0.194049 0.269258 4 6 0 5.891808 -0.663226 -0.612478 5 6 0 4.532369 -0.429806 -0.868101 6 7 0 3.852107 0.601284 -0.289032 7 1 0 7.630151 0.037445 0.483918 8 1 0 3.945205 2.241637 1.004759 9 1 0 6.366525 1.943602 1.550239 10 1 0 6.395396 -1.494275 -1.095206 11 1 0 3.972994 -1.068058 -1.543988 12 47 0 1.692291 0.951497 -0.774615 13 47 0 -0.442967 2.009268 -2.050510 14 47 0 -0.954111 0.168603 -0.078698 15 47 0 -2.251166 -2.309386 0.373792 16 47 0 -2.383841 -0.479136 2.313760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403023 0.000000 3 C 2.421290 1.407575 0.000000 4 C 2.768227 2.425053 1.407867 0.000000 5 C 2.348803 2.768616 2.421562 1.402819 0.000000 6 N 1.363735 2.421594 2.811309 2.421567 1.364267 7 H 3.411967 2.171158 1.085997 2.171373 3.412115 8 H 1.084973 2.171221 3.414788 3.852655 3.314962 9 H 2.157487 1.085000 2.178582 3.420271 3.852994 10 H 3.852651 3.419940 2.178357 1.085021 2.157670 11 H 3.315000 3.853012 3.415036 2.171048 1.084937 12 Ag 3.162686 4.504715 5.052264 4.502173 3.159554 13 Ag 5.636894 7.000336 7.613052 7.024211 5.665787 14 Ag 5.651524 6.980923 7.539350 6.916897 5.575187 15 Ag 7.735254 8.889574 9.177009 8.366038 7.147830 16 Ag 7.370701 8.563855 9.215897 8.779700 7.613189 6 7 8 9 10 6 N 0.000000 7 H 3.897305 0.000000 8 H 2.091248 4.325340 0.000000 9 H 3.392202 2.523337 2.499833 0.000000 10 H 3.392581 2.522779 4.936631 4.337996 0.000000 11 H 2.091944 4.325429 4.177435 4.936935 2.500220 12 Ag 2.241259 6.138207 3.147420 5.313914 5.310723 13 Ag 4.851070 8.688305 5.352076 7.703174 7.742779 14 Ag 4.830236 8.603679 5.429055 7.706865 7.603532 15 Ag 6.794209 10.156779 7.713945 9.681763 8.808257 16 Ag 6.843163 10.192901 7.012340 9.111615 9.472411 11 12 13 14 15 11 H 0.000000 12 Ag 3.141996 0.000000 13 Ag 5.406220 2.702983 0.000000 14 Ag 5.287037 2.846167 2.745425 0.000000 15 Ag 6.630153 5.244335 5.272342 2.833290 0.000000 16 Ag 7.459115 5.310332 5.385721 2.861389 2.670373 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2810019 0.1056796 0.0894764 Leave Link 202 at Sat May 31 03:40:00 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.6271055891 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 03:40:01 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3060 LenP2D= 13229. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1021 NPtTot= 181564 NUsed= 186192 NTot= 186208 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 03:40:12 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 03:40:13 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 03:40:14 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186192 LGW= 186191. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.056493446795 Grad=6.034D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770564934468D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770591470605D+02 DE=-2.65D-03 ILin= 3 X=4.243D-01 Y=-9.770600015295D+02 DE=-3.51D-03 ILin= 4 X=6.000D-01 Y=-9.770609650616D+02 DE=-4.47D-03 ILin= 5 X=8.485D-01 Y=-9.770618376389D+02 DE=-5.34D-03 ILin= 6 X=1.200D+00 Y=-9.770620906015D+02 DE=-5.60D-03 ILin= 7 X=1.697D+00 Y=-9.770604836147D+02 DE=-3.99D-03 An expanding polynomial of degree 7 produced 1.1016 Iteration 2 EE= -977.062135699226 Delta-E= -0.005642252431 Grad=6.006D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=7.99D-05 Max=1.51D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.89D-05 Max=1.15D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.53D-05 Max=1.05D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.75D-05 Max=6.60D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.20D-05 Max=4.08D-04 LinEq1: Iter= 5 NonCon= 1 RMS=6.33D-06 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.87D-06 Max=6.59D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.21D-06 Max=3.33D-05 LinEq1: Iter= 8 NonCon= 1 RMS=8.65D-07 Max=3.21D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.93D-07 Max=1.03D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.64D-07 Max=6.45D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-07 Max=2.81D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.31D-08 Max=5.86D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.28D-08 Max=6.41D-07 LinEq1: Iter= 14 NonCon= 1 RMS=6.64D-09 Max=1.22D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.06D-09 Max=4.07D-08 Linear equations converged to 1.201D-08 1.201D-07 after 15 iterations. Angle between quadratic step and gradient= 40.89 degrees. ILin= 1 X=0.000D+00 Y=-9.770621356992D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621713254D+02 DE=-3.56D-05 ILin= 3 X=1.414D+00 Y=-9.770621652276D+02 DE=-2.95D-05 An expanding polynomial of degree 3 produced 1.0004 Iteration 3 EE= -977.062171325412 Delta-E= -0.000035626185 Grad=1.332D-05 QCNR: CnvC1=1.33D-10 CnvC2=1.33D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.09D-07 Max=3.37D-06 LinEq1: Iter= 1 NonCon= 1 RMS=6.43D-08 Max=2.16D-06 LinEq1: Iter= 2 NonCon= 1 RMS=3.08D-08 Max=8.82D-07 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-08 Max=6.81D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.46D-08 Max=2.65D-07 LinEq1: Iter= 5 NonCon= 1 RMS=8.84D-09 Max=2.93D-07 LinEq1: Iter= 6 NonCon= 1 RMS=4.15D-09 Max=1.01D-07 LinEq1: Iter= 7 NonCon= 1 RMS=1.78D-09 Max=7.06D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.16D-09 Max=3.55D-08 LinEq1: Iter= 9 NonCon= 1 RMS=6.08D-10 Max=1.55D-08 LinEq1: Iter= 10 NonCon= 1 RMS=3.24D-10 Max=6.42D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.09D-10 Max=1.55D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.49D-11 Max=5.98D-10 Linear equations converged to 1.332D-10 1.332D-09 after 12 iterations. Angle between quadratic step and gradient= 67.37 degrees. ILin= 1 X=0.000D+00 Y=-9.770621713254D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621713255D+02 DE=-5.68D-11 Iteration 4 EE= -977.062171325468 Delta-E= -0.000000000057 Grad=2.074D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062171325 a.u. after 4 cycles Convg = 0.2074D-06 39 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 04:01:15 2008, MaxMem= 62914560 cpu: 1256.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3060 LenP2D= 13229. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 04:01:33 2008, MaxMem= 62914560 cpu: 17.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 04:01:34 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 04:03:19 2008, MaxMem= 62914560 cpu: 101.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.05524092D+00-1.24601627D-01 3.74755666D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062440 0.000110204 0.000082097 2 6 -0.000079322 0.000044288 -0.000014696 3 6 0.000017657 -0.000061945 -0.000048983 4 6 0.000079019 0.000029669 0.000012628 5 6 -0.000004292 0.000171888 0.000169534 6 7 0.000193343 -0.000408318 -0.000347797 7 1 -0.000009741 -0.000001892 -0.000006657 8 1 0.000017522 0.000001439 0.000009558 9 1 0.000008199 -0.000033860 0.000011063 10 1 -0.000024955 0.000004108 -0.000023205 11 1 0.000002292 0.000008165 -0.000020304 12 47 0.000163758 0.000144887 0.000222821 13 47 -0.000276150 0.000135308 0.000004314 14 47 -0.000178474 -0.000232862 0.000534147 15 47 -0.000181339 0.000032992 0.000347496 16 47 0.000334923 0.000055927 -0.000932015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932015 RMS 0.000210857 Leave Link 716 at Sat May 31 04:03:20 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000749914 RMS 0.000140804 Search for a local minimum. Step number 23 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 19 20 21 23 22 Trust test=-6.71D-01 RLast= 2.71D-01 DXMaxT set to 3.73D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.81246. Iteration 1 RMS(Cart)= 0.07149296 RMS(Int)= 0.00564510 Iteration 2 RMS(Cart)= 0.00489383 RMS(Int)= 0.00010409 Iteration 3 RMS(Cart)= 0.00001882 RMS(Int)= 0.00010279 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65133 -0.00004 -0.00006 0.00000 -0.00006 2.65126 R2 2.57709 0.00007 0.00014 0.00000 0.00014 2.57722 R3 2.05030 0.00000 0.00000 0.00000 0.00000 2.05031 R4 2.65993 0.00004 0.00003 0.00000 0.00003 2.65996 R5 2.05035 -0.00001 -0.00001 0.00000 -0.00001 2.05034 R6 2.66048 -0.00006 -0.00004 0.00000 -0.00004 2.66044 R7 2.05224 -0.00001 -0.00001 0.00000 -0.00001 2.05223 R8 2.65094 0.00003 0.00005 0.00000 0.00005 2.65100 R9 2.05039 -0.00001 -0.00002 0.00000 -0.00002 2.05037 R10 2.57809 -0.00017 -0.00019 0.00000 -0.00019 2.57791 R11 2.05023 0.00000 0.00000 0.00000 0.00000 2.05024 R12 4.23537 0.00013 0.00053 0.00000 0.00053 4.23590 R13 5.10790 0.00028 0.00065 0.00000 0.00066 5.10855 R14 5.37848 0.00009 0.00004 0.00000 0.00002 5.37849 R15 5.18810 -0.00008 0.00154 0.00000 0.00145 5.18955 R16 9.96328 0.00003 -0.04228 0.00000 -0.04217 9.92111 R17 5.35414 0.00021 0.00645 0.00000 0.00640 5.36055 R18 5.40724 -0.00075 -0.00862 0.00000 -0.00854 5.39870 R19 5.04627 -0.00037 -0.00348 0.00000 -0.00363 5.04265 A1 2.13178 -0.00002 -0.00005 0.00000 -0.00005 2.13173 A2 2.11205 0.00000 -0.00004 0.00000 -0.00004 2.11201 A3 2.03935 0.00003 0.00009 0.00000 0.00009 2.03944 A4 2.07637 0.00001 0.00001 0.00000 0.00001 2.07639 A5 2.08939 0.00001 0.00003 0.00000 0.00003 2.08942 A6 2.11742 -0.00002 -0.00005 0.00000 -0.00005 2.11738 A7 2.07580 -0.00002 0.00000 0.00000 0.00000 2.07580 A8 2.10373 0.00001 -0.00006 0.00000 -0.00006 2.10367 A9 2.10365 0.00001 0.00006 0.00000 0.00006 2.10371 A10 2.07665 -0.00001 -0.00001 0.00000 -0.00001 2.07664 A11 2.11658 0.00003 0.00009 0.00000 0.00009 2.11667 A12 2.08996 -0.00002 -0.00007 0.00000 -0.00007 2.08988 A13 2.13131 0.00004 0.00002 0.00000 0.00002 2.13133 A14 2.11212 -0.00002 -0.00004 0.00000 -0.00004 2.11208 A15 2.03975 -0.00001 0.00002 0.00000 0.00002 2.03978 A16 2.07445 0.00000 0.00003 0.00000 0.00003 2.07448 A17 2.10635 -0.00032 -0.00160 0.00000 -0.00160 2.10475 A18 2.10209 0.00032 0.00160 0.00000 0.00160 2.10368 A19 2.75098 -0.00004 0.00324 0.00000 0.00330 2.75427 A20 2.49821 0.00009 -0.00345 0.00000 -0.00347 2.49473 A21 1.30086 0.00014 0.03449 0.00000 0.03455 1.33541 A22 2.35362 0.00026 0.06487 0.00000 0.06456 2.41818 A23 2.57795 -0.00032 0.02131 0.00000 0.02123 2.59917 A24 1.35888 -0.00025 0.01284 0.00000 0.01283 1.37171 A25 2.43988 0.00023 -0.04638 0.00000 -0.04664 2.39324 A26 2.60613 -0.00026 0.01047 0.00000 0.00997 2.61610 D1 -0.00018 0.00001 -0.00012 0.00000 -0.00012 -0.00030 D2 3.13925 0.00002 0.00029 0.00000 0.00029 3.13955 D3 -3.13909 0.00000 -0.00069 0.00000 -0.00069 -3.13978 D4 0.00034 0.00001 -0.00027 0.00000 -0.00027 0.00007 D5 -0.00022 0.00000 0.00007 0.00000 0.00007 -0.00015 D6 -3.11591 -0.00002 -0.00112 0.00000 -0.00112 -3.11703 D7 3.13879 0.00001 0.00061 0.00000 0.00061 3.13941 D8 0.02311 -0.00001 -0.00057 0.00000 -0.00057 0.02253 D9 0.00017 0.00000 0.00013 0.00000 0.00013 0.00030 D10 3.14032 0.00000 0.00026 0.00000 0.00026 3.14059 D11 -3.13923 -0.00001 -0.00029 0.00000 -0.00029 -3.13952 D12 0.00093 -0.00001 -0.00016 0.00000 -0.00016 0.00077 D13 0.00022 -0.00001 -0.00009 0.00000 -0.00009 0.00012 D14 3.13978 0.00000 0.00004 0.00000 0.00004 3.13983 D15 -3.13993 -0.00001 -0.00023 0.00000 -0.00023 -3.14016 D16 -0.00037 -0.00001 -0.00009 0.00000 -0.00009 -0.00046 D17 -0.00064 0.00001 0.00004 0.00000 0.00004 -0.00060 D18 3.13856 0.00000 -0.00001 0.00000 -0.00001 3.13855 D19 -3.14024 0.00001 -0.00009 0.00000 -0.00009 -3.14033 D20 -0.00104 -0.00001 -0.00015 0.00000 -0.00015 -0.00118 D21 0.00064 -0.00001 -0.00003 0.00000 -0.00003 0.00061 D22 3.11639 0.00000 0.00111 0.00000 0.00111 3.11750 D23 -3.13866 0.00001 0.00002 0.00000 0.00002 -3.13863 D24 -0.02290 0.00001 0.00116 0.00000 0.00116 -0.02174 D25 1.48100 0.00003 -0.08392 0.00000 -0.08402 1.39698 D26 -1.68584 0.00005 -0.06792 0.00000 -0.06782 -1.75365 D27 -1.63428 0.00002 -0.08510 0.00000 -0.08520 -1.71948 D28 1.48207 0.00004 -0.06910 0.00000 -0.06900 1.41307 D29 2.83150 0.00009 0.02371 0.00000 0.02340 2.85489 D30 -0.80627 -0.00001 -0.04089 0.00000 -0.04131 -0.84758 D31 1.47349 0.00008 -0.11083 0.00000 -0.11091 1.36258 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.285941 0.001800 NO RMS Displacement 0.074515 0.001200 NO Predicted change in Energy=-2.302426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 04:03:22 2008, MaxMem= 62914560 cpu: 1.8 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.532528 1.463177 0.536754 2 6 0 5.892170 1.287987 0.835181 3 6 0 6.578753 0.196262 0.271214 4 6 0 5.878992 -0.684976 -0.574822 5 6 0 4.520018 -0.447476 -0.829304 6 7 0 3.853814 0.610037 -0.282681 7 1 0 7.631656 0.037017 0.484328 8 1 0 3.971689 2.294019 0.951885 9 1 0 6.393945 1.991990 1.490783 10 1 0 6.371063 -1.537579 -1.031090 11 1 0 3.949801 -1.103801 -1.478290 12 47 0 1.693172 0.965595 -0.761967 13 47 0 -0.450500 2.059845 -1.992933 14 47 0 -0.947468 0.143570 -0.089652 15 47 0 -2.402479 -2.267981 0.248153 16 47 0 -2.250265 -0.614666 2.337179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402989 0.000000 3 C 2.421286 1.407593 0.000000 4 C 2.768236 2.425049 1.407844 0.000000 5 C 2.348801 2.768599 2.421556 1.402847 0.000000 6 N 1.363809 2.421596 2.811282 2.421518 1.364169 7 H 3.411932 2.171137 1.085993 2.171383 3.412134 8 H 1.084975 2.171167 3.414773 3.852667 3.314980 9 H 2.157473 1.084995 2.178564 3.420241 3.852973 10 H 3.852646 3.419960 2.178379 1.085010 2.157640 11 H 3.315019 3.852998 3.415014 2.171047 1.084939 12 Ag 3.161678 4.504043 5.052548 4.503387 3.161070 13 Ag 5.620133 6.987379 7.616410 7.043263 5.687419 14 Ag 5.671340 6.996117 7.535052 6.893652 5.548858 15 Ag 7.880301 9.043822 9.313193 8.471479 7.238516 16 Ag 7.318828 8.495607 9.103701 8.635364 7.476048 6 7 8 9 10 6 N 0.000000 7 H 3.897274 0.000000 8 H 2.091373 4.325277 0.000000 9 H 3.392232 2.523252 2.499791 0.000000 10 H 3.392479 2.522883 4.936630 4.337998 0.000000 11 H 2.091874 4.325435 4.177488 4.936918 2.500132 12 Ag 2.241542 6.138493 3.145416 5.312781 5.312341 13 Ag 4.853249 8.691945 5.318134 7.680320 7.771764 14 Ag 4.827749 8.598964 5.468760 7.733743 7.567923 15 Ag 6.906951 10.298187 7.870013 9.852338 8.896347 16 Ag 6.754506 10.075223 7.006583 9.068264 9.301844 11 12 13 14 15 11 H 0.000000 12 Ag 3.144502 0.000000 13 Ag 5.443911 2.703329 0.000000 14 Ag 5.240944 2.846175 2.746191 0.000000 15 Ag 6.684862 5.315140 5.250025 2.836679 0.000000 16 Ag 7.296429 5.258576 5.398336 2.856871 2.668454 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2822594 0.1055993 0.0891823 Leave Link 202 at Sat May 31 04:03:24 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.4766882842 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 04:03:25 2008, MaxMem= 62914560 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= 3240 NPrTT= 20363 LenC2= 3060 LenP2D= 13228. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 04:03:36 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 04:03:36 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 04:03:38 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.058431324278 Grad=4.904D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770584313243D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770601838269D+02 DE=-1.75D-03 ILin= 3 X=4.243D-01 Y=-9.770607482658D+02 DE=-2.32D-03 ILin= 4 X=6.000D-01 Y=-9.770613849457D+02 DE=-2.95D-03 ILin= 5 X=8.485D-01 Y=-9.770619620748D+02 DE=-3.53D-03 ILin= 6 X=1.200D+00 Y=-9.770621312640D+02 DE=-3.70D-03 ILin= 7 X=1.697D+00 Y=-9.770610752594D+02 DE=-2.64D-03 An expanding polynomial of degree 7 produced 1.1027 Iteration 2 EE= -977.062160335777 Delta-E= -0.003729011499 Grad=4.716D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=6.31D-05 Max=1.35D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.58D-05 Max=9.09D-04 LinEq1: Iter= 2 NonCon= 1 RMS=2.02D-05 Max=5.18D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.78D-05 Max=4.83D-04 LinEq1: Iter= 4 NonCon= 1 RMS=9.49D-06 Max=2.39D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.87D-06 Max=1.78D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.35D-06 Max=6.82D-05 LinEq1: Iter= 7 NonCon= 1 RMS=9.54D-07 Max=2.35D-05 LinEq1: Iter= 8 NonCon= 1 RMS=6.49D-07 Max=2.52D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.17D-07 Max=9.21D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.09D-07 Max=4.28D-06 LinEq1: Iter= 11 NonCon= 1 RMS=7.71D-08 Max=1.88D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.67D-08 Max=5.56D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.62D-08 Max=4.14D-07 LinEq1: Iter= 14 NonCon= 0 RMS=4.78D-09 Max=9.23D-08 Linear equations converged to 1.201D-08 1.201D-07 after 14 iterations. Angle between quadratic step and gradient= 40.63 degrees. ILin= 1 X=0.000D+00 Y=-9.770621603358D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621827911D+02 DE=-2.25D-05 ILin= 3 X=1.414D+00 Y=-9.770621789423D+02 DE=-1.86D-05 An expanding polynomial of degree 3 produced 1.0002 Iteration 3 EE= -977.062182791051 Delta-E= -0.000022455273 Grad=1.333D-05 QCNR: CnvC1=1.33D-10 CnvC2=1.33D-09 LinEq1: Iter= 0 NonCon= 1 RMS=8.36D-08 Max=3.45D-06 LinEq1: Iter= 1 NonCon= 1 RMS=4.82D-08 Max=1.59D-06 LinEq1: Iter= 2 NonCon= 1 RMS=2.46D-08 Max=8.10D-07 LinEq1: Iter= 3 NonCon= 1 RMS=1.78D-08 Max=4.63D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.07D-08 Max=1.80D-07 LinEq1: Iter= 5 NonCon= 1 RMS=6.91D-09 Max=2.83D-07 LinEq1: Iter= 6 NonCon= 1 RMS=3.13D-09 Max=7.59D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.28D-09 Max=5.17D-08 LinEq1: Iter= 8 NonCon= 1 RMS=8.89D-10 Max=2.92D-08 LinEq1: Iter= 9 NonCon= 1 RMS=4.24D-10 Max=8.35D-09 LinEq1: Iter= 10 NonCon= 1 RMS=2.30D-10 Max=5.69D-09 LinEq1: Iter= 11 NonCon= 0 RMS=7.64D-11 Max=1.32D-09 Linear equations converged to 1.333D-10 1.333D-09 after 11 iterations. Angle between quadratic step and gradient= 70.59 degrees. ILin= 1 X=0.000D+00 Y=-9.770621827911D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621827911D+02 DE=-3.62D-11 Iteration 4 EE= -977.062182791087 Delta-E= -0.000000000036 Grad=1.889D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062182791 a.u. after 4 cycles Convg = 0.1889D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 04:23:39 2008, MaxMem= 62914560 cpu: 1197.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3060 LenP2D= 13228. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 04:23:57 2008, MaxMem= 62914560 cpu: 17.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 04:23:58 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 04:25:41 2008, MaxMem= 62914560 cpu: 101.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.04561386D+00-1.42711232D-01 3.54714045D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074633 0.000077018 0.000081847 2 6 -0.000063788 0.000031671 0.000000089 3 6 0.000009290 -0.000052835 -0.000037609 4 6 0.000068223 0.000017105 0.000011411 5 6 0.000012992 0.000154977 0.000116207 6 7 0.000154635 -0.000341739 -0.000292915 7 1 -0.000004214 -0.000002408 -0.000012626 8 1 0.000014137 0.000009099 -0.000012405 9 1 0.000010342 -0.000019494 0.000000066 10 1 -0.000015038 0.000002194 -0.000017680 11 1 -0.000002103 0.000006018 -0.000013797 12 47 0.000143376 0.000104149 0.000184248 13 47 -0.000209952 0.000059400 0.000072358 14 47 -0.000205317 -0.000214958 0.000442324 15 47 -0.000052563 0.000054595 0.000184379 16 47 0.000214615 0.000115208 -0.000705897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705897 RMS 0.000164461 Leave Link 716 at Sat May 31 04:25:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000603227 RMS 0.000110391 Search for a local minimum. Step number 24 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 19 20 21 23 22 24 Eigenvalues --- 0.00054 0.00235 0.00313 0.00607 0.01530 Eigenvalues --- 0.01989 0.02016 0.02029 0.02046 0.02062 Eigenvalues --- 0.02094 0.02148 0.02198 0.02712 0.04603 Eigenvalues --- 0.06226 0.07209 0.07621 0.08730 0.10082 Eigenvalues --- 0.15979 0.15999 0.16000 0.16005 0.16019 Eigenvalues --- 0.16143 0.20058 0.22004 0.22032 0.23499 Eigenvalues --- 0.24741 0.35271 0.35364 0.35387 0.35399 Eigenvalues --- 0.35462 0.41140 0.41914 0.44493 0.45247 Eigenvalues --- 0.50237 0.515101000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.01517898D-05. Quartic linear search produced a step of 0.22480. Iteration 1 RMS(Cart)= 0.01992476 RMS(Int)= 0.00021253 Iteration 2 RMS(Cart)= 0.00018428 RMS(Int)= 0.00003244 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65126 -0.00003 0.00000 -0.00009 -0.00009 2.65117 R2 2.57722 0.00004 -0.00001 0.00018 0.00017 2.57740 R3 2.05031 0.00000 0.00000 0.00000 0.00000 2.05030 R4 2.65996 0.00003 0.00000 0.00016 0.00015 2.66012 R5 2.05034 -0.00001 0.00000 0.00000 0.00000 2.05034 R6 2.66044 -0.00004 0.00000 -0.00015 -0.00015 2.66029 R7 2.05223 -0.00001 0.00000 -0.00001 -0.00001 2.05222 R8 2.65100 0.00004 0.00000 0.00016 0.00016 2.65115 R9 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R10 2.57791 -0.00012 0.00001 -0.00042 -0.00041 2.57750 R11 2.05024 0.00000 0.00000 0.00001 0.00001 2.05024 R12 4.23590 0.00010 -0.00003 0.00166 0.00163 4.23753 R13 5.10855 0.00020 -0.00003 0.00312 0.00308 5.11163 R14 5.37849 0.00011 -0.00001 -0.00016 -0.00014 5.37835 R15 5.18955 -0.00007 -0.00010 0.00147 0.00138 5.19093 R16 9.92111 -0.00004 0.00222 -0.00111 0.00109 9.92220 R17 5.36055 0.00011 -0.00035 0.00630 0.00595 5.36649 R18 5.39870 -0.00060 0.00046 -0.01485 -0.01439 5.38432 R19 5.04265 -0.00023 0.00015 -0.00235 -0.00218 5.04047 A1 2.13173 -0.00001 0.00000 -0.00008 -0.00007 2.13166 A2 2.11201 0.00000 0.00000 -0.00002 -0.00002 2.11200 A3 2.03944 0.00001 0.00000 0.00009 0.00009 2.03953 A4 2.07639 0.00000 0.00000 0.00004 0.00004 2.07643 A5 2.08942 0.00001 0.00000 0.00006 0.00005 2.08947 A6 2.11738 -0.00001 0.00000 -0.00010 -0.00010 2.11728 A7 2.07580 -0.00001 0.00000 -0.00005 -0.00005 2.07576 A8 2.10367 0.00001 0.00000 0.00000 0.00000 2.10368 A9 2.10371 0.00001 0.00000 0.00005 0.00005 2.10375 A10 2.07664 -0.00001 0.00000 -0.00004 -0.00004 2.07659 A11 2.11667 0.00002 0.00000 0.00010 0.00010 2.11676 A12 2.08988 -0.00001 0.00000 -0.00006 -0.00005 2.08983 A13 2.13133 0.00002 0.00000 0.00011 0.00011 2.13144 A14 2.11208 -0.00001 0.00000 -0.00011 -0.00011 2.11197 A15 2.03978 -0.00001 0.00000 0.00000 0.00000 2.03978 A16 2.07448 0.00001 0.00000 0.00002 0.00001 2.07450 A17 2.10475 -0.00033 0.00008 -0.00336 -0.00328 2.10147 A18 2.10368 0.00033 -0.00008 0.00339 0.00330 2.10698 A19 2.75427 -0.00007 -0.00016 -0.00512 -0.00530 2.74897 A20 2.49473 0.00012 0.00017 0.00512 0.00530 2.50003 A21 1.33541 0.00009 -0.00178 -0.00122 -0.00301 1.33240 A22 2.41818 0.00012 -0.00344 -0.00622 -0.00961 2.40857 A23 2.59917 -0.00021 -0.00112 -0.00602 -0.00727 2.59190 A24 1.37171 -0.00018 -0.00067 -0.00411 -0.00483 1.36688 A25 2.39324 0.00016 0.00235 0.01482 0.01722 2.41046 A26 2.61610 -0.00018 -0.00066 0.00433 0.00387 2.61997 D1 -0.00030 0.00000 0.00001 -0.00002 -0.00001 -0.00031 D2 3.13955 0.00000 -0.00002 -0.00001 -0.00003 3.13952 D3 -3.13978 0.00001 0.00004 0.00039 0.00043 -3.13935 D4 0.00007 0.00001 0.00001 0.00040 0.00041 0.00048 D5 -0.00015 0.00000 0.00000 -0.00008 -0.00008 -0.00023 D6 -3.11703 -0.00001 0.00006 -0.00184 -0.00178 -3.11881 D7 3.13941 -0.00001 -0.00003 -0.00047 -0.00050 3.13891 D8 0.02253 -0.00002 0.00003 -0.00223 -0.00220 0.02033 D9 0.00030 0.00000 -0.00001 0.00009 0.00009 0.00039 D10 3.14059 0.00000 -0.00001 0.00001 -0.00001 3.14058 D11 -3.13952 0.00000 0.00002 0.00009 0.00010 -3.13942 D12 0.00077 0.00000 0.00001 0.00000 0.00001 0.00078 D13 0.00012 0.00000 0.00000 -0.00007 -0.00007 0.00006 D14 3.13983 0.00000 0.00000 -0.00004 -0.00004 3.13979 D15 -3.14016 0.00000 0.00001 0.00002 0.00003 -3.14013 D16 -0.00046 0.00000 0.00000 0.00005 0.00005 -0.00041 D17 -0.00060 0.00000 0.00000 -0.00003 -0.00003 -0.00062 D18 3.13855 0.00000 0.00000 -0.00023 -0.00022 3.13832 D19 -3.14033 0.00000 0.00000 -0.00006 -0.00005 -3.14038 D20 -0.00118 0.00000 0.00001 -0.00026 -0.00025 -0.00143 D21 0.00061 0.00000 0.00000 0.00010 0.00010 0.00071 D22 3.11750 0.00001 -0.00006 0.00177 0.00171 3.11921 D23 -3.13863 0.00000 0.00000 0.00029 0.00029 -3.13834 D24 -0.02174 0.00000 -0.00006 0.00196 0.00190 -0.01984 D25 1.39698 0.00000 0.00433 -0.03193 -0.02759 1.36938 D26 -1.75365 0.00001 0.00355 -0.01860 -0.01506 -1.76871 D27 -1.71948 -0.00001 0.00439 -0.03368 -0.02928 -1.74876 D28 1.41307 0.00000 0.00361 -0.02034 -0.01674 1.39633 D29 2.85489 0.00004 -0.00130 0.00500 0.00369 2.85859 D30 -0.84758 -0.00002 0.00203 -0.01338 -0.01125 -0.85883 D31 1.36258 0.00011 0.00573 0.01749 0.02317 1.38576 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.077852 0.001800 NO RMS Displacement 0.019938 0.001200 NO Predicted change in Energy=-1.009339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 04:25:44 2008, MaxMem= 62914560 cpu: 2.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.539265 1.469064 0.528239 2 6 0 5.900085 1.295801 0.822167 3 6 0 6.583328 0.197847 0.266089 4 6 0 5.879076 -0.691198 -0.567835 5 6 0 4.519055 -0.455100 -0.818456 6 7 0 3.856185 0.608152 -0.279508 7 1 0 7.637075 0.039949 0.475985 8 1 0 3.981083 2.304722 0.937231 9 1 0 6.405456 2.005950 1.468310 10 1 0 6.368313 -1.548760 -1.017816 11 1 0 3.945487 -1.117353 -1.458409 12 47 0 1.691992 0.964820 -0.745814 13 47 0 -0.451928 2.082749 -1.958510 14 47 0 -0.950021 0.146049 -0.075247 15 47 0 -2.396101 -2.279803 0.222584 16 47 0 -2.291463 -0.629866 2.315728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402941 0.000000 3 C 2.421344 1.407674 0.000000 4 C 2.768249 2.425017 1.407764 0.000000 5 C 2.348702 2.768490 2.421528 1.402929 0.000000 6 N 1.363900 2.421585 2.811287 2.421472 1.363952 7 H 3.411968 2.171207 1.085988 2.171335 3.412140 8 H 1.084973 2.171112 3.414826 3.852679 3.314886 9 H 2.157464 1.084995 2.178580 3.420171 3.852865 10 H 3.852657 3.419986 2.178366 1.085011 2.157683 11 H 3.314950 3.852893 3.414945 2.171058 1.084942 12 Ag 3.159816 4.502905 5.053450 4.506189 3.164448 13 Ag 5.610039 6.978504 7.615545 7.050558 5.696584 14 Ag 5.678629 7.003658 7.541256 6.897839 5.551984 15 Ag 7.889660 9.053791 9.315084 8.463272 7.227219 16 Ag 7.366102 8.546366 9.145930 8.664664 7.499120 6 7 8 9 10 6 N 0.000000 7 H 3.897275 0.000000 8 H 2.091508 4.325300 0.000000 9 H 3.392269 2.523243 2.499779 0.000000 10 H 3.392367 2.522933 4.936639 4.337991 0.000000 11 H 2.091685 4.325395 4.177434 4.936816 2.500064 12 Ag 2.242406 6.139396 3.141324 5.310653 5.316018 13 Ag 4.853176 8.690901 5.299640 7.666336 7.783859 14 Ag 4.832688 8.605424 5.477296 7.742405 7.570920 15 Ag 6.905321 10.300974 7.886512 9.868481 8.881890 16 Ag 6.786863 10.119741 7.060941 9.126995 9.324624 11 12 13 14 15 11 H 0.000000 12 Ag 3.149837 0.000000 13 Ag 5.461503 2.704957 0.000000 14 Ag 5.241691 2.846099 2.746922 0.000000 15 Ag 6.662790 5.308284 5.250604 2.839826 0.000000 16 Ag 7.306251 5.271051 5.386212 2.849259 2.667301 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2839046 0.1051600 0.0890899 Leave Link 202 at Sat May 31 04:25:46 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.2609698391 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 04:25:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13224. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 04:25:58 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 04:25:59 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 04:26:07 2008, MaxMem= 62914560 cpu: 1.7 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.061928772034 Grad=1.318D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770619287720D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770620534482D+02 DE=-1.25D-04 ILin= 3 X=4.243D-01 Y=-9.770620936582D+02 DE=-1.65D-04 ILin= 4 X=6.000D-01 Y=-9.770621390910D+02 DE=-2.10D-04 ILin= 5 X=8.485D-01 Y=-9.770621804765D+02 DE=-2.52D-04 ILin= 6 X=1.200D+00 Y=-9.770621932703D+02 DE=-2.64D-04 ILin= 7 X=1.697D+00 Y=-9.770621198916D+02 DE=-1.91D-04 An expanding polynomial of degree 7 produced 1.1082 Iteration 2 EE= -977.062195098493 Delta-E= -0.000266326459 Grad=1.264D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=2.37D-05 Max=1.01D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.37D-05 Max=3.25D-04 LinEq1: Iter= 2 NonCon= 1 RMS=7.66D-06 Max=2.53D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.93D-06 Max=1.19D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.47D-06 Max=5.48D-05 LinEq1: Iter= 5 NonCon= 1 RMS=7.60D-07 Max=1.98D-05 LinEq1: Iter= 6 NonCon= 1 RMS=5.15D-07 Max=1.20D-05 LinEq1: Iter= 7 NonCon= 1 RMS=4.00D-07 Max=1.20D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.20D-07 Max=3.62D-06 LinEq1: Iter= 9 NonCon= 1 RMS=8.91D-08 Max=2.38D-06 LinEq1: Iter= 10 NonCon= 1 RMS=4.90D-08 Max=9.93D-07 LinEq1: Iter= 11 NonCon= 1 RMS=2.10D-08 Max=3.75D-07 LinEq1: Iter= 12 NonCon= 1 RMS=9.49D-09 Max=1.78D-07 LinEq1: Iter= 13 NonCon= 0 RMS=4.94D-09 Max=1.12D-07 Linear equations converged to 1.201D-08 1.201D-07 after 13 iterations. Angle between quadratic step and gradient= 37.21 degrees. ILin= 1 X=0.000D+00 Y=-9.770621950985D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621970232D+02 DE=-1.92D-06 ILin= 3 X=1.414D+00 Y=-9.770621966930D+02 DE=-1.59D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.770621950985D+02 DE= 3.23D-11 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.770621905885D+02 DE= 4.51D-06 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.770621797004D+02 DE= 1.54D-05 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.770621552823D+02 DE= 3.98D-05 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.770621027094D+02 DE= 9.24D-05 An expanding polynomial of degree 8 produced 1.0000 Iteration 3 EE= -977.062197023208 Delta-E= -0.000001924715 Grad=1.904D-05 QCNR: CnvC1=1.90D-10 CnvC2=1.90D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.31D-08 Max=2.47D-07 LinEq1: Iter= 1 NonCon= 1 RMS=4.86D-09 Max=1.07D-07 LinEq1: Iter= 2 NonCon= 1 RMS=3.10D-09 Max=9.34D-08 LinEq1: Iter= 3 NonCon= 1 RMS=2.05D-09 Max=3.62D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.41D-09 Max=5.17D-08 LinEq1: Iter= 5 NonCon= 1 RMS=7.96D-10 Max=2.01D-08 LinEq1: Iter= 6 NonCon= 1 RMS=3.86D-10 Max=1.32D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.18D-10 Max=6.92D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.34D-10 Max=2.34D-09 LinEq1: Iter= 9 NonCon= 0 RMS=4.66D-11 Max=1.13D-09 Linear equations converged to 1.904D-10 1.904D-09 after 9 iterations. Angle between quadratic step and gradient= 40.61 degrees. ILin= 1 X=0.000D+00 Y=-9.770621970232D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621970232D+02 DE=-3.87D-11 Iteration 4 EE= -977.062197023246 Delta-E= -0.000000000039 Grad=1.519D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062197023 a.u. after 4 cycles Convg = 0.1519D-06 39 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 04:47:16 2008, MaxMem= 62914560 cpu: 1264.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13224. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 04:47:34 2008, MaxMem= 62914560 cpu: 17.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 04:47:35 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 04:49:17 2008, MaxMem= 62914560 cpu: 101.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.03141443D+00-1.46753329D-01 3.45426773D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025496 0.000056681 0.000039031 2 6 -0.000019070 0.000010951 -0.000007187 3 6 -0.000006150 -0.000002076 -0.000003955 4 6 0.000022023 0.000002816 -0.000011649 5 6 0.000027769 0.000052018 0.000036491 6 7 0.000025311 -0.000182266 -0.000153278 7 1 -0.000002126 -0.000002173 -0.000007296 8 1 0.000004531 -0.000008118 0.000009984 9 1 0.000006017 -0.000015804 0.000000337 10 1 -0.000012267 0.000007197 -0.000016445 11 1 -0.000006405 0.000000998 -0.000004871 12 47 0.000134029 0.000145985 0.000084590 13 47 -0.000099914 -0.000030988 0.000168169 14 47 -0.000148465 -0.000229817 0.000084562 15 47 0.000001149 0.000121596 0.000106685 16 47 0.000099064 0.000073001 -0.000325169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325169 RMS 0.000089507 Leave Link 716 at Sat May 31 04:49:18 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000270657 RMS 0.000064985 Search for a local minimum. Step number 25 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 23 22 24 25 Trust test= 1.41D+00 RLast= 6.04D-02 DXMaxT set to 3.73D-01 Eigenvalues --- 0.00001 0.00155 0.00325 0.00616 0.01547 Eigenvalues --- 0.01990 0.02015 0.02031 0.02050 0.02081 Eigenvalues --- 0.02103 0.02159 0.02213 0.02967 0.04058 Eigenvalues --- 0.06180 0.06898 0.07710 0.08795 0.10045 Eigenvalues --- 0.15797 0.15999 0.16000 0.16004 0.16018 Eigenvalues --- 0.16023 0.19003 0.22003 0.22056 0.23513 Eigenvalues --- 0.24564 0.35272 0.35364 0.35387 0.35399 Eigenvalues --- 0.35461 0.41161 0.41913 0.44493 0.45247 Eigenvalues --- 0.50232 0.515131000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.03897353D-05. Quartic linear search produced a step of 0.59256. Maximum step size ( 0.373) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.12398841 RMS(Int)= 0.01257153 Iteration 2 RMS(Cart)= 0.01192886 RMS(Int)= 0.00063156 Iteration 3 RMS(Cart)= 0.00011047 RMS(Int)= 0.00062542 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00062542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65117 -0.00003 -0.00005 -0.00024 -0.00029 2.65088 R2 2.57740 0.00003 0.00010 0.00048 0.00058 2.57798 R3 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R4 2.66012 0.00000 0.00009 0.00026 0.00035 2.66047 R5 2.05034 -0.00001 0.00000 -0.00002 -0.00002 2.05032 R6 2.66029 0.00000 -0.00009 -0.00027 -0.00036 2.65993 R7 2.05222 0.00000 -0.00001 -0.00002 -0.00003 2.05219 R8 2.65115 0.00001 0.00009 0.00030 0.00039 2.65155 R9 2.05037 -0.00001 0.00000 -0.00003 -0.00003 2.05034 R10 2.57750 -0.00004 -0.00024 -0.00086 -0.00111 2.57639 R11 2.05024 0.00000 0.00000 0.00002 0.00002 2.05027 R12 4.23753 0.00001 0.00097 0.00307 0.00400 4.24153 R13 5.11163 0.00004 0.00182 0.00510 0.00677 5.11840 R14 5.37835 0.00012 -0.00009 0.00142 0.00157 5.37992 R15 5.19093 -0.00010 0.00082 0.00270 0.00419 5.19512 R16 9.92220 -0.00005 0.00065 -0.06563 -0.06587 9.85634 R17 5.36649 -0.00001 0.00352 0.01738 0.02150 5.38799 R18 5.38432 -0.00027 -0.00852 -0.03416 -0.04314 5.34117 R19 5.04047 -0.00013 -0.00129 -0.00963 -0.01009 5.03038 A1 2.13166 0.00000 -0.00004 -0.00018 -0.00022 2.13144 A2 2.11200 0.00000 -0.00001 -0.00010 -0.00011 2.11189 A3 2.03953 0.00000 0.00005 0.00027 0.00033 2.03986 A4 2.07643 0.00000 0.00002 0.00007 0.00009 2.07652 A5 2.08947 0.00001 0.00003 0.00014 0.00018 2.08965 A6 2.11728 0.00000 -0.00006 -0.00021 -0.00027 2.11701 A7 2.07576 0.00000 -0.00003 -0.00005 -0.00008 2.07568 A8 2.10368 -0.00001 0.00000 -0.00010 -0.00010 2.10358 A9 2.10375 0.00000 0.00003 0.00015 0.00018 2.10393 A10 2.07659 0.00000 -0.00002 -0.00007 -0.00010 2.07650 A11 2.11676 0.00001 0.00006 0.00028 0.00034 2.11710 A12 2.08983 -0.00001 -0.00003 -0.00021 -0.00024 2.08959 A13 2.13144 -0.00001 0.00006 0.00015 0.00022 2.13165 A14 2.11197 0.00000 -0.00006 -0.00020 -0.00027 2.11170 A15 2.03978 0.00000 0.00000 0.00005 0.00005 2.03983 A16 2.07450 0.00001 0.00001 0.00008 0.00009 2.07458 A17 2.10147 -0.00019 -0.00195 -0.00696 -0.00891 2.09256 A18 2.10698 0.00019 0.00196 0.00696 0.00891 2.11590 A19 2.74897 -0.00001 -0.00314 -0.00017 -0.00375 2.74522 A20 2.50003 0.00005 0.00314 0.00022 0.00342 2.50345 A21 1.33240 0.00008 -0.00178 0.05218 0.04961 1.38201 A22 2.40857 0.00014 -0.00569 0.09515 0.09118 2.49975 A23 2.59190 -0.00018 -0.00431 0.02604 0.02239 2.61429 A24 1.36688 -0.00011 -0.00286 0.01398 0.01135 1.37824 A25 2.41046 0.00007 0.01021 -0.05679 -0.04502 2.36544 A26 2.61997 -0.00019 0.00230 0.01923 0.02413 2.64410 D1 -0.00031 0.00000 -0.00001 -0.00026 -0.00026 -0.00057 D2 3.13952 0.00000 -0.00002 0.00039 0.00037 3.13989 D3 -3.13935 0.00000 0.00025 -0.00049 -0.00023 -3.13958 D4 0.00048 0.00000 0.00024 0.00016 0.00040 0.00089 D5 -0.00023 0.00000 -0.00005 0.00001 -0.00004 -0.00027 D6 -3.11881 0.00000 -0.00105 -0.00399 -0.00502 -3.12383 D7 3.13891 0.00000 -0.00030 0.00023 -0.00008 3.13883 D8 0.02033 0.00000 -0.00130 -0.00377 -0.00506 0.01527 D9 0.00039 0.00000 0.00005 0.00036 0.00041 0.00080 D10 3.14058 0.00000 0.00000 0.00044 0.00044 3.14102 D11 -3.13942 0.00000 0.00006 -0.00029 -0.00023 -3.13964 D12 0.00078 0.00000 0.00001 -0.00021 -0.00021 0.00057 D13 0.00006 0.00000 -0.00004 -0.00023 -0.00027 -0.00022 D14 3.13979 0.00000 -0.00002 0.00001 -0.00002 3.13977 D15 -3.14013 0.00000 0.00002 -0.00031 -0.00030 -3.14043 D16 -0.00041 0.00000 0.00003 -0.00007 -0.00004 -0.00044 D17 -0.00062 0.00000 -0.00002 -0.00002 -0.00003 -0.00065 D18 3.13832 0.00000 -0.00013 -0.00032 -0.00044 3.13788 D19 -3.14038 0.00000 -0.00003 -0.00025 -0.00029 -3.14067 D20 -0.00143 0.00000 -0.00015 -0.00055 -0.00070 -0.00213 D21 0.00071 0.00000 0.00006 0.00013 0.00019 0.00090 D22 3.11921 0.00000 0.00101 0.00396 0.00500 3.12420 D23 -3.13834 0.00000 0.00017 0.00042 0.00059 -3.13776 D24 -0.01984 -0.00001 0.00113 0.00425 0.00539 -0.01445 D25 1.36938 -0.00002 -0.01635 -0.16142 -0.17699 1.19240 D26 -1.76871 0.00000 -0.00892 -0.12550 -0.13520 -1.90392 D27 -1.74876 -0.00002 -0.01735 -0.16540 -0.18196 -1.93072 D28 1.39633 0.00000 -0.00992 -0.12948 -0.14018 1.25615 D29 2.85859 0.00008 0.00219 0.04227 0.04685 2.90544 D30 -0.85883 0.00006 -0.00666 -0.07341 -0.07790 -0.93672 D31 1.38576 0.00005 0.01373 -0.15303 -0.13843 1.24732 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.485963 0.001800 NO RMS Displacement 0.131875 0.001200 NO Predicted change in Energy=-1.955290D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 04:49:21 2008, MaxMem= 62914560 cpu: 2.9 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.572541 1.522529 0.467261 2 6 0 5.936149 1.350576 0.748004 3 6 0 6.593783 0.205306 0.260207 4 6 0 5.861819 -0.730412 -0.494730 5 6 0 4.500387 -0.492462 -0.736969 6 7 0 3.862552 0.615842 -0.264109 7 1 0 7.649037 0.047180 0.462124 8 1 0 4.033785 2.393596 0.825239 9 1 0 6.463490 2.097314 1.332369 10 1 0 6.330302 -1.625374 -0.890684 11 1 0 3.905997 -1.190100 -1.317593 12 47 0 1.691095 0.982780 -0.697713 13 47 0 -0.466913 2.192376 -1.800468 14 47 0 -0.944991 0.106377 -0.074836 15 47 0 -2.625134 -2.195481 0.014146 16 47 0 -2.147012 -0.887027 2.282490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402787 0.000000 3 C 2.421439 1.407861 0.000000 4 C 2.768286 2.424959 1.407576 0.000000 5 C 2.348523 2.768274 2.421476 1.403138 0.000000 6 N 1.364209 2.421572 2.811239 2.421291 1.363366 7 H 3.411966 2.171303 1.085973 2.171260 3.412189 8 H 1.084972 2.170908 3.414888 3.852720 3.314746 9 H 2.157424 1.084983 2.178578 3.419991 3.852644 10 H 3.852666 3.420079 2.178385 1.084995 2.157709 11 H 3.314866 3.852693 3.414792 2.171096 1.084954 12 Ag 3.154556 4.499539 5.055534 4.513443 3.173327 13 Ag 5.566631 6.942805 7.618941 7.092284 5.745734 14 Ag 5.722107 7.040964 7.546863 6.870894 5.518077 15 Ag 8.113904 9.295624 9.529573 8.627500 7.364612 16 Ag 7.365691 8.526371 9.037938 8.478139 7.311685 6 7 8 9 10 6 N 0.000000 7 H 3.897212 0.000000 8 H 2.091987 4.325224 0.000000 9 H 3.392400 2.523073 2.499685 0.000000 10 H 3.391967 2.523210 4.936649 4.337985 0.000000 11 H 2.091206 4.325345 4.177432 4.936615 2.499795 12 Ag 2.244523 6.141469 3.130172 5.304636 5.325594 13 Ag 4.856967 8.694242 5.214510 7.606194 7.848889 14 Ag 4.838166 8.610990 5.552451 7.799335 7.522929 15 Ag 7.076089 10.525627 8.127651 10.137499 9.019068 16 Ag 6.697660 10.007450 7.147610 9.162410 9.081798 11 12 13 14 15 11 H 0.000000 12 Ag 3.164087 0.000000 13 Ag 5.549473 2.708540 0.000000 14 Ag 5.172753 2.846929 2.749137 0.000000 15 Ag 6.740919 5.407210 5.215748 2.851202 0.000000 16 Ag 7.049210 5.206616 5.382936 2.826428 2.661962 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2900658 0.1046153 0.0881817 Leave Link 202 at Sat May 31 04:49:23 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.8951265556 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 04:49:24 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3055 LenP2D= 13220. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1023 NPtTot= 181564 NUsed= 186201 NTot= 186217 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 04:49:35 2008, MaxMem= 62914560 cpu: 10.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 04:49:36 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 04:49:37 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186201 LGW= 186200. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.048913055440 Grad=9.275D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770489130554D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770550873974D+02 DE=-6.17D-03 ILin= 3 X=4.243D-01 Y=-9.770570761766D+02 DE=-8.16D-03 ILin= 4 X=6.000D-01 Y=-9.770593193594D+02 DE=-1.04D-02 ILin= 5 X=8.485D-01 Y=-9.770613518367D+02 DE=-1.24D-02 ILin= 6 X=1.200D+00 Y=-9.770619436081D+02 DE=-1.30D-02 ILin= 7 X=1.697D+00 Y=-9.770582083709D+02 DE=-9.30D-03 An expanding polynomial of degree 7 produced 1.1020 Iteration 2 EE= -977.062047677039 Delta-E= -0.013134621599 Grad=1.014D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770620476770D+02 DE= 0.00D+00 ILin= 2 X=1.102D+00 Y=-9.770620758000D+02 DE=-2.81D-05 ILin= 3 X=1.558D+00 Y=-9.770619314119D+02 DE= 1.16D-04 An expanding polynomial of degree 3 produced 0.6092 Iteration 3 EE= -977.062129115413 Delta-E= -0.000081438374 Grad=3.879D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=5.52D-05 Max=1.29D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.33D-05 Max=1.46D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.56D-05 Max=8.40D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.75D-05 Max=4.98D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.00D-05 Max=2.32D-04 LinEq1: Iter= 5 NonCon= 1 RMS=3.70D-06 Max=1.02D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.42D-06 Max=7.66D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.47D-06 Max=4.03D-05 LinEq1: Iter= 8 NonCon= 1 RMS=6.16D-07 Max=1.29D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.96D-07 Max=5.05D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.26D-07 Max=2.25D-06 LinEq1: Iter= 11 NonCon= 1 RMS=4.75D-08 Max=9.69D-07 LinEq1: Iter= 12 NonCon= 1 RMS=2.86D-08 Max=5.47D-07 LinEq1: Iter= 13 NonCon= 1 RMS=8.15D-09 Max=1.64D-07 LinEq1: Iter= 14 NonCon= 0 RMS=3.47D-09 Max=5.40D-08 Linear equations converged to 1.201D-08 1.201D-07 after 14 iterations. Angle between quadratic step and gradient= 42.83 degrees. ILin= 1 X=0.000D+00 Y=-9.770621291154D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621427727D+02 DE=-1.37D-05 ILin= 3 X=1.414D+00 Y=-9.770621404235D+02 DE=-1.13D-05 An expanding polynomial of degree 3 produced 0.9996 Iteration 4 EE= -977.062142772685 Delta-E= -0.000013657273 Grad=1.457D-05 QCNR: CnvC1=1.46D-10 CnvC2=1.46D-09 LinEq1: Iter= 0 NonCon= 1 RMS=4.50D-08 Max=9.13D-07 LinEq1: Iter= 1 NonCon= 1 RMS=2.20D-08 Max=5.48D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.10D-08 Max=3.03D-07 LinEq1: Iter= 3 NonCon= 1 RMS=8.03D-09 Max=1.63D-07 LinEq1: Iter= 4 NonCon= 1 RMS=5.69D-09 Max=1.24D-07 LinEq1: Iter= 5 NonCon= 1 RMS=3.13D-09 Max=9.22D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.73D-09 Max=5.96D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.05D-09 Max=4.37D-08 LinEq1: Iter= 8 NonCon= 1 RMS=5.38D-10 Max=9.88D-09 LinEq1: Iter= 9 NonCon= 1 RMS=2.37D-10 Max=5.24D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-10 Max=2.41D-09 LinEq1: Iter= 11 NonCon= 1 RMS=5.60D-11 Max=1.49D-09 LinEq1: Iter= 12 NonCon= 0 RMS=2.50D-11 Max=6.21D-10 Linear equations converged to 1.457D-10 1.457D-09 after 12 iterations. Angle between quadratic step and gradient= 68.25 degrees. ILin= 1 X=0.000D+00 Y=-9.770621427727D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621427727D+02 DE=-3.14D-11 Iteration 5 EE= -977.062142772717 Delta-E= -0.000000000031 Grad=2.020D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062142773 a.u. after 5 cycles Convg = 0.2020D-06 41 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 05:11:37 2008, MaxMem= 62914560 cpu: 1314.7 (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= 3240 NPrTT= 20363 LenC2= 3055 LenP2D= 13220. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 05:11:55 2008, MaxMem= 62914560 cpu: 16.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 05:11:55 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 05:13:37 2008, MaxMem= 62914560 cpu: 100.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.98946589D+00-1.75435335D-01 2.99622652D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056636 -0.000076952 -0.000062077 2 6 0.000085073 -0.000057363 -0.000003977 3 6 -0.000018005 0.000094694 0.000045221 4 6 -0.000103748 -0.000032059 -0.000028728 5 6 0.000067739 -0.000203481 -0.000164813 6 7 -0.000276300 0.000344366 0.000193220 7 1 0.000008667 -0.000002916 -0.000010553 8 1 -0.000012648 -0.000017017 0.000027361 9 1 -0.000000888 0.000012484 -0.000004780 10 1 0.000008471 0.000009246 -0.000013566 11 1 -0.000012322 -0.000002866 0.000017916 12 47 0.000075993 0.000079583 -0.000146812 13 47 0.000162171 -0.000278528 0.000329496 14 47 -0.000007663 0.000062319 -0.000798073 15 47 0.000173266 0.000012531 -0.000348383 16 47 -0.000206442 0.000055959 0.000968550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968550 RMS 0.000222563 Leave Link 716 at Sat May 31 05:13:38 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000631558 RMS 0.000128048 Search for a local minimum. Step number 26 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 23 22 24 26 25 Trust test=-2.77D+00 RLast= 3.89D-01 DXMaxT set to 1.86D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.88192. Iteration 1 RMS(Cart)= 0.10677830 RMS(Int)= 0.00930205 Iteration 2 RMS(Cart)= 0.01172798 RMS(Int)= 0.00011595 Iteration 3 RMS(Cart)= 0.00008727 RMS(Int)= 0.00006395 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65088 0.00004 0.00026 0.00000 0.00026 2.65114 R2 2.57798 -0.00003 -0.00052 0.00000 -0.00052 2.57747 R3 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R4 2.66047 -0.00006 -0.00031 0.00000 -0.00031 2.66016 R5 2.05032 0.00001 0.00002 0.00000 0.00002 2.05034 R6 2.65993 0.00007 0.00031 0.00000 0.00031 2.66025 R7 2.05219 0.00001 0.00003 0.00000 0.00003 2.05222 R8 2.65155 -0.00006 -0.00035 0.00000 -0.00035 2.65120 R9 2.05034 0.00000 0.00003 0.00000 0.00003 2.05037 R10 2.57639 0.00019 0.00098 0.00000 0.00098 2.57736 R11 2.05027 0.00000 -0.00002 0.00000 -0.00002 2.05025 R12 4.24153 -0.00019 -0.00353 0.00000 -0.00352 4.23801 R13 5.11840 -0.00030 -0.00597 0.00000 -0.00596 5.11243 R14 5.37992 0.00009 -0.00138 0.00000 -0.00140 5.37851 R15 5.19512 -0.00019 -0.00369 0.00000 -0.00376 5.19136 R16 9.85634 -0.00005 0.05809 0.00000 0.05818 9.91452 R17 5.38799 -0.00029 -0.01896 0.00000 -0.01902 5.36897 R18 5.34117 0.00063 0.03805 0.00000 0.03810 5.37927 R19 5.03038 0.00048 0.00890 0.00000 0.00881 5.03919 A1 2.13144 0.00002 0.00019 0.00000 0.00019 2.13163 A2 2.11189 0.00000 0.00009 0.00000 0.00009 2.11198 A3 2.03986 -0.00001 -0.00029 0.00000 -0.00029 2.03957 A4 2.07652 0.00000 -0.00008 0.00000 -0.00008 2.07644 A5 2.08965 -0.00001 -0.00016 0.00000 -0.00016 2.08950 A6 2.11701 0.00001 0.00024 0.00000 0.00024 2.11725 A7 2.07568 0.00002 0.00007 0.00000 0.00007 2.07575 A8 2.10358 -0.00001 0.00009 0.00000 0.00009 2.10366 A9 2.10393 -0.00002 -0.00016 0.00000 -0.00016 2.10377 A10 2.07650 0.00001 0.00009 0.00000 0.00009 2.07658 A11 2.11710 -0.00001 -0.00030 0.00000 -0.00030 2.11680 A12 2.08959 0.00000 0.00021 0.00000 0.00021 2.08980 A13 2.13165 -0.00003 -0.00019 0.00000 -0.00019 2.13146 A14 2.11170 0.00003 0.00024 0.00000 0.00024 2.11194 A15 2.03983 0.00001 -0.00004 0.00000 -0.00004 2.03978 A16 2.07458 -0.00001 -0.00008 0.00000 -0.00008 2.07451 A17 2.09256 0.00027 0.00786 0.00000 0.00786 2.10042 A18 2.11590 -0.00026 -0.00786 0.00000 -0.00786 2.10804 A19 2.74522 0.00011 0.00331 0.00000 0.00335 2.74857 A20 2.50345 -0.00008 -0.00302 0.00000 -0.00302 2.50043 A21 1.38201 -0.00005 -0.04375 0.00000 -0.04367 1.33834 A22 2.49975 -0.00010 -0.08041 0.00000 -0.08060 2.41915 A23 2.61429 -0.00006 -0.01974 0.00000 -0.01982 2.59447 A24 1.37824 0.00005 -0.01001 0.00000 -0.01004 1.36820 A25 2.36544 -0.00009 0.03970 0.00000 0.03956 2.40501 A26 2.64410 -0.00012 -0.02128 0.00000 -0.02154 2.62256 D1 -0.00057 0.00000 0.00023 0.00000 0.00023 -0.00035 D2 3.13989 0.00000 -0.00033 0.00000 -0.00033 3.13956 D3 -3.13958 -0.00001 0.00020 0.00000 0.00020 -3.13938 D4 0.00089 -0.00001 -0.00036 0.00000 -0.00036 0.00053 D5 -0.00027 0.00000 0.00004 0.00000 0.00004 -0.00024 D6 -3.12383 0.00001 0.00443 0.00000 0.00443 -3.11940 D7 3.13883 0.00001 0.00007 0.00000 0.00007 3.13890 D8 0.01527 0.00003 0.00446 0.00000 0.00446 0.01973 D9 0.00080 0.00000 -0.00036 0.00000 -0.00036 0.00044 D10 3.14102 0.00000 -0.00038 0.00000 -0.00038 3.14063 D11 -3.13964 0.00000 0.00020 0.00000 0.00020 -3.13944 D12 0.00057 0.00000 0.00018 0.00000 0.00018 0.00075 D13 -0.00022 0.00000 0.00024 0.00000 0.00024 0.00003 D14 3.13977 0.00000 0.00001 0.00000 0.00001 3.13978 D15 -3.14043 0.00000 0.00026 0.00000 0.00026 -3.14017 D16 -0.00044 0.00000 0.00003 0.00000 0.00003 -0.00041 D17 -0.00065 0.00000 0.00003 0.00000 0.00003 -0.00063 D18 3.13788 0.00001 0.00039 0.00000 0.00039 3.13827 D19 -3.14067 0.00001 0.00025 0.00000 0.00025 -3.14042 D20 -0.00213 0.00001 0.00061 0.00000 0.00061 -0.00152 D21 0.00090 0.00000 -0.00017 0.00000 -0.00017 0.00073 D22 3.12420 -0.00001 -0.00441 0.00000 -0.00441 3.11980 D23 -3.13776 -0.00001 -0.00052 0.00000 -0.00052 -3.13827 D24 -0.01445 -0.00001 -0.00476 0.00000 -0.00476 -0.01921 D25 1.19240 -0.00001 0.15609 0.00000 0.15601 1.34840 D26 -1.90392 0.00005 0.11924 0.00000 0.11932 -1.78460 D27 -1.93072 0.00000 0.16048 0.00000 0.16040 -1.77033 D28 1.25615 0.00006 0.12363 0.00000 0.12371 1.37986 D29 2.90544 0.00008 -0.04132 0.00000 -0.04157 2.86386 D30 -0.93672 0.00024 0.06870 0.00000 0.06847 -0.86825 D31 1.24732 0.00018 0.12209 0.00000 0.12202 1.36934 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.430583 0.001800 NO RMS Displacement 0.116241 0.001200 NO Predicted change in Energy=-8.994362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 05:13:40 2008, MaxMem= 62914560 cpu: 1.9 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.543353 1.475831 0.521126 2 6 0 5.904480 1.302626 0.813573 3 6 0 6.584545 0.198667 0.265490 4 6 0 5.876892 -0.696194 -0.559245 5 6 0 4.516736 -0.459757 -0.808945 6 7 0 3.856973 0.609219 -0.277741 7 1 0 7.638449 0.040655 0.474500 8 1 0 3.987582 2.315988 0.924143 9 1 0 6.412548 2.017340 1.452527 10 1 0 6.363559 -1.558498 -1.002905 11 1 0 3.940615 -1.126411 -1.442001 12 47 0 1.691908 0.967138 -0.740238 13 47 0 -0.453725 2.096212 -1.940468 14 47 0 -0.949392 0.141530 -0.074894 15 47 0 -2.423475 -2.272153 0.195794 16 47 0 -2.274162 -0.659172 2.314022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402923 0.000000 3 C 2.421356 1.407696 0.000000 4 C 2.768253 2.425010 1.407742 0.000000 5 C 2.348681 2.768465 2.421522 1.402954 0.000000 6 N 1.363937 2.421583 2.811281 2.421451 1.363883 7 H 3.411968 2.171219 1.085986 2.171326 3.412145 8 H 1.084973 2.171088 3.414833 3.852684 3.314869 9 H 2.157459 1.084993 2.178579 3.420149 3.852839 10 H 3.852658 3.419997 2.178369 1.085009 2.157686 11 H 3.314940 3.852870 3.414927 2.171063 1.084943 12 Ag 3.159200 4.502515 5.053705 4.507053 3.165502 13 Ag 5.604918 6.974331 7.616047 7.055638 5.702526 14 Ag 5.683823 7.008072 7.541838 6.894529 5.547876 15 Ag 7.917697 9.083806 9.340997 8.482325 7.242983 16 Ag 7.365543 8.543429 9.132856 8.642726 7.477231 6 7 8 9 10 6 N 0.000000 7 H 3.897267 0.000000 8 H 2.091565 4.325291 0.000000 9 H 3.392285 2.523223 2.499768 0.000000 10 H 3.392320 2.522966 4.936640 4.337990 0.000000 11 H 2.091629 4.325389 4.177434 4.936792 2.500032 12 Ag 2.242658 6.139650 3.140013 5.309951 5.317156 13 Ag 4.853651 8.691413 5.289566 7.659265 7.791745 14 Ag 4.833324 8.605987 5.486352 7.749183 7.565087 15 Ag 6.926079 10.328072 7.917272 9.902244 8.897087 16 Ag 6.776198 10.106109 7.070558 9.130433 9.296290 11 12 13 14 15 11 H 0.000000 12 Ag 3.151523 0.000000 13 Ag 5.472111 2.705384 0.000000 14 Ag 5.233433 2.846186 2.747150 0.000000 15 Ag 6.670588 5.320295 5.246536 2.841137 0.000000 16 Ag 7.276638 5.263373 5.385798 2.846588 2.666625 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2845464 0.1050780 0.0890003 Leave Link 202 at Sat May 31 05:13:42 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.2080310897 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 05:13:43 2008, MaxMem= 62914560 cpu: 0.7 (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= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13225. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 05:13:56 2008, MaxMem= 62914560 cpu: 11.6 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 05:13:57 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 05:13:58 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.051934183487 Grad=8.168D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770519341835D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770567192857D+02 DE=-4.79D-03 ILin= 3 X=4.243D-01 Y=-9.770582616899D+02 DE=-6.33D-03 ILin= 4 X=6.000D-01 Y=-9.770600029942D+02 DE=-8.07D-03 ILin= 5 X=8.485D-01 Y=-9.770615850445D+02 DE=-9.65D-03 ILin= 6 X=1.200D+00 Y=-9.770620599413D+02 DE=-1.01D-02 ILin= 7 X=1.697D+00 Y=-9.770592033077D+02 DE=-7.27D-03 An expanding polynomial of degree 7 produced 1.1051 Iteration 2 EE= -977.062135306674 Delta-E= -0.010201123187 Grad=7.757D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.11D-04 Max=3.14D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.62D-05 Max=2.13D-03 LinEq1: Iter= 2 NonCon= 1 RMS=5.67D-05 Max=1.58D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.59D-05 Max=1.00D-03 LinEq1: Iter= 4 NonCon= 1 RMS=1.72D-05 Max=4.33D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.02D-05 Max=2.61D-04 LinEq1: Iter= 6 NonCon= 1 RMS=4.79D-06 Max=1.32D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.81D-06 Max=8.20D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.55D-06 Max=3.00D-05 LinEq1: Iter= 9 NonCon= 1 RMS=4.73D-07 Max=8.23D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.09D-07 Max=7.65D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.19D-07 Max=3.88D-06 LinEq1: Iter= 12 NonCon= 1 RMS=4.02D-08 Max=6.90D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.51D-08 Max=6.25D-07 LinEq1: Iter= 14 NonCon= 1 RMS=9.24D-09 Max=1.90D-07 LinEq1: Iter= 15 NonCon= 0 RMS=4.41D-09 Max=9.68D-08 Linear equations converged to 1.201D-08 1.201D-07 after 15 iterations. Angle between quadratic step and gradient= 39.32 degrees. ILin= 1 X=0.000D+00 Y=-9.770621353067D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621976727D+02 DE=-6.24D-05 ILin= 3 X=1.414D+00 Y=-9.770621869920D+02 DE=-5.17D-05 An expanding polynomial of degree 3 produced 1.0003 Iteration 3 EE= -977.062197672664 Delta-E= -0.000062365990 Grad=1.260D-05 QCNR: CnvC1=1.26D-10 CnvC2=1.26D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.99D-07 Max=7.40D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.13D-07 Max=3.21D-06 LinEq1: Iter= 2 NonCon= 1 RMS=6.28D-08 Max=1.98D-06 LinEq1: Iter= 3 NonCon= 1 RMS=4.59D-08 Max=1.23D-06 LinEq1: Iter= 4 NonCon= 1 RMS=2.78D-08 Max=5.16D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.52D-08 Max=4.90D-07 LinEq1: Iter= 6 NonCon= 1 RMS=7.30D-09 Max=1.20D-07 LinEq1: Iter= 7 NonCon= 1 RMS=3.61D-09 Max=1.62D-07 LinEq1: Iter= 8 NonCon= 1 RMS=2.31D-09 Max=6.30D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.12D-09 Max=3.53D-08 LinEq1: Iter= 10 NonCon= 1 RMS=5.37D-10 Max=1.20D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.26D-10 Max=3.84D-09 LinEq1: Iter= 12 NonCon= 1 RMS=9.69D-11 Max=1.66D-09 LinEq1: Iter= 13 NonCon= 0 RMS=5.54D-11 Max=8.54D-10 Linear equations converged to 1.260D-10 1.260D-09 after 13 iterations. Angle between quadratic step and gradient= 58.06 degrees. ILin= 1 X=0.000D+00 Y=-9.770621976727D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621976728D+02 DE=-1.31D-10 Iteration 4 EE= -977.062197672795 Delta-E= -0.000000000131 Grad=2.008D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062197673 a.u. after 4 cycles Convg = 0.2008D-06 40 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 05:35:35 2008, MaxMem= 62914560 cpu: 1292.5 (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= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13225. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 05:35:54 2008, MaxMem= 62914560 cpu: 17.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 05:35:54 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 05:37:40 2008, MaxMem= 62914560 cpu: 101.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.02663323D+00-1.50592060D-01 3.39909954D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016201 0.000043755 0.000027190 2 6 -0.000006094 0.000003503 -0.000006295 3 6 -0.000009501 0.000009663 0.000003442 4 6 0.000008264 -0.000002058 -0.000015122 5 6 0.000033342 0.000023056 0.000010592 6 7 -0.000011784 -0.000124932 -0.000111077 7 1 -0.000000655 -0.000002252 -0.000007516 8 1 0.000002033 -0.000009996 0.000011689 9 1 0.000005267 -0.000012328 -0.000001155 10 1 -0.000009780 0.000007754 -0.000015538 11 1 -0.000007568 0.000000016 -0.000001693 12 47 0.000125925 0.000140930 0.000055652 13 47 -0.000063778 -0.000058902 0.000192143 14 47 -0.000133914 -0.000217092 -0.000012373 15 47 0.000051099 0.000101164 0.000056167 16 47 0.000033345 0.000097718 -0.000186105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217092 RMS 0.000071307 Leave Link 716 at Sat May 31 05:37:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000186160 RMS 0.000052993 Search for a local minimum. Step number 27 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 19 20 21 23 22 24 26 25 27 Eigenvalues --- 0.00068 0.00115 0.00262 0.00478 0.01392 Eigenvalues --- 0.01672 0.01992 0.02013 0.02030 0.02042 Eigenvalues --- 0.02082 0.02125 0.02154 0.02215 0.02404 Eigenvalues --- 0.05915 0.06615 0.07231 0.08540 0.09987 Eigenvalues --- 0.15436 0.15999 0.16000 0.16002 0.16009 Eigenvalues --- 0.16020 0.18140 0.22003 0.22029 0.23500 Eigenvalues --- 0.24682 0.35271 0.35364 0.35387 0.35399 Eigenvalues --- 0.35461 0.41139 0.41911 0.44468 0.45242 Eigenvalues --- 0.50206 0.514701000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.58966734D-05. Quartic linear search produced a step of -0.34111. Iteration 1 RMS(Cart)= 0.04921623 RMS(Int)= 0.00321842 Iteration 2 RMS(Cart)= 0.00215512 RMS(Int)= 0.00049163 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00049163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65114 -0.00001 0.00001 -0.00043 -0.00042 2.65072 R2 2.57747 0.00003 -0.00002 0.00091 0.00088 2.57835 R3 2.05030 0.00000 0.00000 -0.00003 -0.00003 2.05027 R4 2.66016 -0.00001 -0.00001 0.00056 0.00055 2.66071 R5 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R6 2.66025 0.00001 0.00001 -0.00054 -0.00052 2.65973 R7 2.05222 0.00000 0.00000 -0.00005 -0.00005 2.05217 R8 2.65120 0.00000 -0.00002 0.00055 0.00053 2.65173 R9 2.05037 -0.00001 0.00000 0.00000 0.00000 2.05037 R10 2.57736 -0.00001 0.00004 -0.00160 -0.00155 2.57581 R11 2.05025 0.00000 0.00000 0.00005 0.00005 2.05029 R12 4.23801 -0.00002 -0.00016 0.00483 0.00462 4.24263 R13 5.11243 0.00000 -0.00028 0.00914 0.00869 5.12112 R14 5.37851 0.00012 -0.00006 0.00480 0.00497 5.38348 R15 5.19136 -0.00011 -0.00015 -0.00045 -0.00042 5.19094 R16 9.91452 -0.00005 0.00262 0.01288 0.01530 9.92982 R17 5.36897 -0.00005 -0.00084 0.01961 0.01855 5.38752 R18 5.37927 -0.00017 0.00172 -0.07104 -0.06947 5.30980 R19 5.03919 -0.00005 0.00044 -0.00942 -0.00840 5.03080 A1 2.13163 -0.00001 0.00001 -0.00028 -0.00027 2.13137 A2 2.11198 0.00000 0.00000 -0.00016 -0.00015 2.11183 A3 2.03957 0.00000 -0.00001 0.00043 0.00042 2.03999 A4 2.07644 0.00000 0.00000 0.00016 0.00016 2.07660 A5 2.08950 0.00001 -0.00001 0.00029 0.00028 2.08978 A6 2.11725 0.00000 0.00001 -0.00045 -0.00044 2.11681 A7 2.07575 0.00001 0.00000 -0.00018 -0.00018 2.07557 A8 2.10366 0.00000 0.00000 0.00000 0.00001 2.10367 A9 2.10377 0.00000 -0.00001 0.00018 0.00017 2.10394 A10 2.07658 0.00000 0.00000 -0.00011 -0.00011 2.07647 A11 2.11680 0.00001 -0.00001 0.00051 0.00049 2.11730 A12 2.08980 -0.00001 0.00001 -0.00039 -0.00038 2.08941 A13 2.13146 -0.00001 -0.00001 0.00039 0.00038 2.13184 A14 2.11194 0.00000 0.00001 -0.00030 -0.00029 2.11165 A15 2.03978 0.00000 0.00000 -0.00009 -0.00009 2.03969 A16 2.07451 0.00001 0.00000 0.00002 0.00001 2.07452 A17 2.10042 -0.00012 0.00036 -0.01343 -0.01308 2.08734 A18 2.10804 0.00011 -0.00036 0.01355 0.01318 2.12122 A19 2.74857 0.00000 0.00014 -0.01295 -0.01312 2.73545 A20 2.50043 0.00004 -0.00014 0.01448 0.01458 2.51501 A21 1.33834 0.00005 -0.00203 -0.01535 -0.01743 1.32091 A22 2.41915 0.00008 -0.00361 -0.04442 -0.04692 2.37222 A23 2.59447 -0.00018 -0.00087 -0.03240 -0.03438 2.56008 A24 1.36820 -0.00010 -0.00045 -0.02571 -0.02666 1.34153 A25 2.40501 0.00008 0.00186 0.06691 0.07004 2.47505 A26 2.62256 -0.00019 -0.00088 -0.00069 0.00136 2.62392 D1 -0.00035 0.00000 0.00001 0.00032 0.00034 -0.00001 D2 3.13956 0.00000 -0.00001 0.00075 0.00073 3.14030 D3 -3.13938 0.00000 0.00001 0.00141 0.00144 -3.13794 D4 0.00053 0.00000 -0.00002 0.00184 0.00183 0.00236 D5 -0.00024 0.00000 0.00000 -0.00052 -0.00052 -0.00076 D6 -3.11940 0.00000 0.00020 -0.00734 -0.00709 -3.12649 D7 3.13890 0.00000 0.00000 -0.00157 -0.00158 3.13732 D8 0.01973 0.00000 0.00020 -0.00839 -0.00815 0.01159 D9 0.00044 0.00000 -0.00002 0.00051 0.00049 0.00093 D10 3.14063 0.00000 -0.00002 0.00002 -0.00001 3.14063 D11 -3.13944 0.00000 0.00001 0.00007 0.00009 -3.13936 D12 0.00075 0.00000 0.00001 -0.00042 -0.00041 0.00034 D13 0.00003 0.00000 0.00001 -0.00111 -0.00111 -0.00108 D14 3.13978 0.00000 0.00000 -0.00052 -0.00052 3.13926 D15 -3.14017 0.00000 0.00001 -0.00062 -0.00061 -3.14078 D16 -0.00041 0.00000 0.00000 -0.00003 -0.00002 -0.00043 D17 -0.00063 0.00000 0.00000 0.00095 0.00096 0.00033 D18 3.13827 0.00000 0.00002 -0.00033 -0.00030 3.13797 D19 -3.14042 0.00000 0.00001 0.00036 0.00038 -3.14004 D20 -0.00152 0.00000 0.00003 -0.00091 -0.00088 -0.00239 D21 0.00073 0.00000 -0.00001 -0.00013 -0.00014 0.00059 D22 3.11980 0.00000 -0.00020 0.00637 0.00621 3.12601 D23 -3.13827 0.00000 -0.00002 0.00110 0.00107 -3.13721 D24 -0.01921 -0.00001 -0.00022 0.00760 0.00742 -0.01179 D25 1.34840 -0.00001 0.00716 -0.00658 0.00077 1.34918 D26 -1.78460 0.00001 0.00542 0.01336 0.01859 -1.76601 D27 -1.77033 -0.00001 0.00736 -0.01335 -0.00580 -1.77612 D28 1.37986 0.00001 0.00562 0.00659 0.01202 1.39188 D29 2.86386 0.00007 -0.00180 -0.00495 -0.00632 2.85754 D30 -0.86825 0.00009 0.00322 -0.01814 -0.01298 -0.88123 D31 1.36934 0.00013 0.00560 0.09961 0.10442 1.47377 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.299417 0.001800 NO RMS Displacement 0.048871 0.001200 NO Predicted change in Energy=-1.835978D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 05:37:44 2008, MaxMem= 62914560 cpu: 2.7 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.544340 1.463321 0.518721 2 6 0 5.907330 1.301593 0.807973 3 6 0 6.596613 0.205337 0.255221 4 6 0 5.895734 -0.692879 -0.571179 5 6 0 4.532556 -0.468254 -0.816865 6 7 0 3.864248 0.592234 -0.281454 7 1 0 7.652288 0.056384 0.461802 8 1 0 3.982238 2.297968 0.924355 9 1 0 6.410329 2.018587 1.448381 10 1 0 6.388957 -1.549268 -1.019035 11 1 0 3.961552 -1.137904 -1.451434 12 47 0 1.689816 0.948617 -0.711958 13 47 0 -0.457026 2.105265 -1.894001 14 47 0 -0.958855 0.157442 -0.023239 15 47 0 -2.360629 -2.313255 0.218848 16 47 0 -2.432606 -0.592167 2.248600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402699 0.000000 3 C 2.421524 1.407985 0.000000 4 C 2.768275 2.424894 1.407466 0.000000 5 C 2.348384 2.768115 2.421451 1.403236 0.000000 6 N 1.364404 2.421617 2.811322 2.421238 1.363061 7 H 3.412045 2.171464 1.085962 2.171158 3.412179 8 H 1.084958 2.170780 3.414938 3.852694 3.314616 9 H 2.157430 1.084993 2.178579 3.419865 3.852498 10 H 3.852661 3.420136 2.178415 1.085010 2.157705 11 H 3.314743 3.852547 3.414750 2.171165 1.084968 12 Ag 3.150840 4.496911 5.056140 4.517087 3.178002 13 Ag 5.589899 6.960717 7.614637 7.066613 5.716568 14 Ag 5.681918 7.010314 7.560750 6.928829 5.583631 15 Ag 7.875979 9.042861 9.304666 8.450875 7.210598 16 Ag 7.476315 8.672732 9.280968 8.793324 7.610908 6 7 8 9 10 6 N 0.000000 7 H 3.897283 0.000000 8 H 2.092230 4.325265 0.000000 9 H 3.392542 2.523101 2.499656 0.000000 10 H 3.391787 2.523292 4.936627 4.337993 0.000000 11 H 2.090861 4.325313 4.177322 4.936484 2.499697 12 Ag 2.245105 6.142057 3.123054 5.300485 5.330634 13 Ag 4.854171 8.689574 5.261875 7.638036 7.809524 14 Ag 4.849540 8.625385 5.467558 7.741731 7.608864 15 Ag 6.887761 10.292362 7.873568 9.859325 8.869683 16 Ag 6.888712 10.262473 7.159381 9.254938 9.455869 11 12 13 14 15 11 H 0.000000 12 Ag 3.171936 0.000000 13 Ag 5.498894 2.709980 0.000000 14 Ag 5.284702 2.848815 2.746925 0.000000 15 Ag 6.643889 5.283210 5.254632 2.850951 0.000000 16 Ag 7.407654 5.304081 5.323551 2.809823 2.662183 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2895828 0.1040015 0.0889372 Leave Link 202 at Sat May 31 05:37:46 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.2479666071 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 05:37:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3056 LenP2D= 13228. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 05:37:58 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 05:37:58 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 05:38:00 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.061221324838 Grad=2.359D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770612213248D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770616413026D+02 DE=-4.20D-04 ILin= 3 X=4.243D-01 Y=-9.770617753279D+02 DE=-5.54D-04 ILin= 4 X=6.000D-01 Y=-9.770619248970D+02 DE=-7.04D-04 ILin= 5 X=8.485D-01 Y=-9.770620564096D+02 DE=-8.35D-04 ILin= 6 X=1.200D+00 Y=-9.770620821754D+02 DE=-8.61D-04 ILin= 7 X=1.697D+00 Y=-9.770617975718D+02 DE=-5.76D-04 An expanding polynomial of degree 7 produced 1.0725 Iteration 2 EE= -977.062094541748 Delta-E= -0.000873216909 Grad=3.536D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=6.14D-05 Max=2.02D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.94D-05 Max=1.45D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.58D-05 Max=7.94D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.20D-05 Max=2.43D-04 LinEq1: Iter= 4 NonCon= 1 RMS=5.99D-06 Max=1.39D-04 LinEq1: Iter= 5 NonCon= 1 RMS=3.07D-06 Max=6.95D-05 LinEq1: Iter= 6 NonCon= 1 RMS=2.08D-06 Max=6.18D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.61D-06 Max=5.34D-05 LinEq1: Iter= 8 NonCon= 1 RMS=8.24D-07 Max=1.52D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.33D-07 Max=6.41D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-07 Max=4.22D-06 LinEq1: Iter= 11 NonCon= 1 RMS=6.97D-08 Max=1.21D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.71D-08 Max=1.05D-06 LinEq1: Iter= 13 NonCon= 1 RMS=1.81D-08 Max=3.15D-07 LinEq1: Iter= 14 NonCon= 0 RMS=3.52D-09 Max=7.14D-08 Linear equations converged to 1.201D-08 1.201D-07 after 14 iterations. Angle between quadratic step and gradient= 44.73 degrees. ILin= 1 X=0.000D+00 Y=-9.770620945417D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621059644D+02 DE=-1.14D-05 ILin= 3 X=1.414D+00 Y=-9.770621040095D+02 DE=-9.47D-06 An expanding polynomial of degree 3 produced 1.0004 Iteration 3 EE= -977.062105964356 Delta-E= -0.000011422608 Grad=1.641D-05 QCNR: CnvC1=1.64D-10 CnvC2=1.64D-09 LinEq1: Iter= 0 NonCon= 1 RMS=6.83D-08 Max=2.02D-06 LinEq1: Iter= 1 NonCon= 1 RMS=4.07D-08 Max=8.69D-07 LinEq1: Iter= 2 NonCon= 1 RMS=2.02D-08 Max=5.08D-07 LinEq1: Iter= 3 NonCon= 1 RMS=1.20D-08 Max=2.85D-07 LinEq1: Iter= 4 NonCon= 1 RMS=8.51D-09 Max=2.22D-07 LinEq1: Iter= 5 NonCon= 1 RMS=5.90D-09 Max=1.26D-07 LinEq1: Iter= 6 NonCon= 1 RMS=3.80D-09 Max=1.21D-07 LinEq1: Iter= 7 NonCon= 1 RMS=2.09D-09 Max=4.67D-08 LinEq1: Iter= 8 NonCon= 1 RMS=9.40D-10 Max=3.07D-08 LinEq1: Iter= 9 NonCon= 1 RMS=2.63D-10 Max=1.11D-08 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-10 Max=3.40D-09 LinEq1: Iter= 11 NonCon= 0 RMS=4.93D-11 Max=1.48D-09 Linear equations converged to 1.641D-10 1.641D-09 after 11 iterations. Angle between quadratic step and gradient= 69.99 degrees. ILin= 1 X=0.000D+00 Y=-9.770621059644D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770621059644D+02 DE=-4.02D-11 Iteration 4 EE= -977.062105964396 Delta-E= -0.000000000040 Grad=1.979D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062105964 a.u. after 4 cycles Convg = 0.1979D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 05:58:05 2008, MaxMem= 62914560 cpu: 1196.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3056 LenP2D= 13228. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 05:58:24 2008, MaxMem= 62914560 cpu: 17.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 05:58:25 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 06:00:07 2008, MaxMem= 62914560 cpu: 101.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.98585862D+00-1.51810727D-01 3.30996329D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172493 -0.000134617 -0.000138767 2 6 0.000154044 -0.000091115 0.000011271 3 6 -0.000052126 0.000185833 0.000059584 4 6 -0.000151279 -0.000077088 -0.000044016 5 6 0.000026083 -0.000321822 -0.000373053 6 7 -0.000402768 0.000634388 0.000559265 7 1 0.000012235 -0.000000506 0.000005594 8 1 -0.000036771 -0.000055987 0.000065685 9 1 -0.000006818 0.000017672 -0.000013539 10 1 0.000015113 0.000022828 -0.000002381 11 1 -0.000016146 -0.000019246 0.000041060 12 47 0.000013498 0.000122815 -0.000315281 13 47 0.000284200 -0.000178189 0.000355927 14 47 0.000621929 -0.000120595 -0.001667487 15 47 0.000166847 0.000067848 -0.000330423 16 47 -0.000800536 -0.000052220 0.001786561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786561 RMS 0.000428589 Leave Link 716 at Sat May 31 06:00:07 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001591815 RMS 0.000245592 Search for a local minimum. Step number 28 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 19 20 21 23 22 24 26 25 28 27 Trust test=-5.00D+00 RLast= 1.66D-01 DXMaxT set to 9.32D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.86925. Iteration 1 RMS(Cart)= 0.04048462 RMS(Int)= 0.00214705 Iteration 2 RMS(Cart)= 0.00251909 RMS(Int)= 0.00005636 Iteration 3 RMS(Cart)= 0.00000608 RMS(Int)= 0.00005595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65072 0.00003 0.00037 0.00000 0.00037 2.65108 R2 2.57835 -0.00006 -0.00077 0.00000 -0.00077 2.57758 R3 2.05027 0.00000 0.00003 0.00000 0.00003 2.05030 R4 2.66071 -0.00012 -0.00047 0.00000 -0.00047 2.66023 R5 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R6 2.65973 0.00014 0.00045 0.00000 0.00045 2.66018 R7 2.05217 0.00001 0.00004 0.00000 0.00004 2.05221 R8 2.65173 -0.00006 -0.00046 0.00000 -0.00046 2.65127 R9 2.05037 -0.00001 0.00000 0.00000 0.00000 2.05037 R10 2.57581 0.00032 0.00135 0.00000 0.00135 2.57716 R11 2.05029 -0.00001 -0.00004 0.00000 -0.00004 2.05025 R12 4.24263 -0.00026 -0.00402 0.00000 -0.00401 4.23862 R13 5.12112 -0.00041 -0.00755 0.00000 -0.00753 5.11359 R14 5.38348 0.00002 -0.00432 0.00000 -0.00434 5.37914 R15 5.19094 -0.00013 0.00037 0.00000 0.00035 5.19128 R16 9.92982 0.00003 -0.01330 0.00000 -0.01327 9.91654 R17 5.38752 -0.00041 -0.01612 0.00000 -0.01610 5.37142 R18 5.30980 0.00159 0.06039 0.00000 0.06041 5.37021 R19 5.03080 0.00054 0.00730 0.00000 0.00723 5.03803 A1 2.13137 0.00005 0.00023 0.00000 0.00023 2.13160 A2 2.11183 0.00000 0.00013 0.00000 0.00013 2.11196 A3 2.03999 -0.00005 -0.00036 0.00000 -0.00036 2.03962 A4 2.07660 -0.00002 -0.00014 0.00000 -0.00014 2.07646 A5 2.08978 -0.00001 -0.00024 0.00000 -0.00024 2.08953 A6 2.11681 0.00003 0.00038 0.00000 0.00038 2.11719 A7 2.07557 0.00006 0.00015 0.00000 0.00015 2.07572 A8 2.10367 -0.00004 -0.00001 0.00000 -0.00001 2.10367 A9 2.10394 -0.00002 -0.00015 0.00000 -0.00015 2.10379 A10 2.07647 0.00002 0.00009 0.00000 0.00009 2.07657 A11 2.11730 -0.00003 -0.00043 0.00000 -0.00043 2.11687 A12 2.08941 0.00002 0.00033 0.00000 0.00033 2.08975 A13 2.13184 -0.00010 -0.00033 0.00000 -0.00033 2.13151 A14 2.11165 0.00005 0.00025 0.00000 0.00025 2.11190 A15 2.03969 0.00005 0.00008 0.00000 0.00008 2.03977 A16 2.07452 0.00000 -0.00001 0.00000 -0.00001 2.07451 A17 2.08734 0.00052 0.01137 0.00000 0.01137 2.09871 A18 2.12122 -0.00052 -0.01146 0.00000 -0.01146 2.10976 A19 2.73545 0.00019 0.01141 0.00000 0.01144 2.74689 A20 2.51501 -0.00020 -0.01267 0.00000 -0.01270 2.50231 A21 1.32091 0.00005 0.01515 0.00000 0.01516 1.33607 A22 2.37222 0.00027 0.04079 0.00000 0.04068 2.41290 A23 2.56008 -0.00007 0.02989 0.00000 0.03001 2.59010 A24 1.34153 0.00023 0.02318 0.00000 0.02324 1.36477 A25 2.47505 -0.00028 -0.06089 0.00000 -0.06104 2.41401 A26 2.62392 -0.00030 -0.00118 0.00000 -0.00153 2.62240 D1 -0.00001 -0.00001 -0.00030 0.00000 -0.00030 -0.00030 D2 3.14030 -0.00001 -0.00064 0.00000 -0.00064 3.13966 D3 -3.13794 -0.00003 -0.00125 0.00000 -0.00125 -3.13919 D4 0.00236 -0.00003 -0.00159 0.00000 -0.00159 0.00077 D5 -0.00076 0.00001 0.00045 0.00000 0.00045 -0.00030 D6 -3.12649 0.00005 0.00616 0.00000 0.00616 -3.12033 D7 3.13732 0.00003 0.00137 0.00000 0.00137 3.13869 D8 0.01159 0.00007 0.00708 0.00000 0.00708 0.01866 D9 0.00093 -0.00001 -0.00042 0.00000 -0.00042 0.00050 D10 3.14063 0.00000 0.00001 0.00000 0.00001 3.14063 D11 -3.13936 -0.00001 -0.00008 0.00000 -0.00008 -3.13943 D12 0.00034 0.00001 0.00035 0.00000 0.00035 0.00070 D13 -0.00108 0.00002 0.00096 0.00000 0.00096 -0.00012 D14 3.13926 0.00001 0.00045 0.00000 0.00045 3.13972 D15 -3.14078 0.00001 0.00053 0.00000 0.00053 -3.14025 D16 -0.00043 -0.00001 0.00002 0.00000 0.00002 -0.00041 D17 0.00033 -0.00002 -0.00083 0.00000 -0.00083 -0.00050 D18 3.13797 0.00001 0.00026 0.00000 0.00026 3.13823 D19 -3.14004 -0.00001 -0.00033 0.00000 -0.00033 -3.14037 D20 -0.00239 0.00002 0.00076 0.00000 0.00076 -0.00163 D21 0.00059 0.00000 0.00012 0.00000 0.00012 0.00071 D22 3.12601 -0.00002 -0.00540 0.00000 -0.00540 3.12060 D23 -3.13721 -0.00002 -0.00093 0.00000 -0.00093 -3.13813 D24 -0.01179 -0.00005 -0.00645 0.00000 -0.00645 -0.01824 D25 1.34918 -0.00005 -0.00067 0.00000 -0.00069 1.34848 D26 -1.76601 0.00004 -0.01616 0.00000 -0.01613 -1.78214 D27 -1.77612 -0.00002 0.00504 0.00000 0.00501 -1.77111 D28 1.39188 0.00007 -0.01045 0.00000 -0.01043 1.38145 D29 2.85754 0.00028 0.00550 0.00000 0.00545 2.86299 D30 -0.88123 0.00034 0.01128 0.00000 0.01107 -0.87016 D31 1.47377 -0.00016 -0.09077 0.00000 -0.09070 1.38307 Item Value Threshold Converged? Maximum Force 0.001592 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.259702 0.001800 NO RMS Displacement 0.042453 0.001200 NO Predicted change in Energy=-3.898894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 06:00:10 2008, MaxMem= 62914560 cpu: 1.8 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.543485 1.474174 0.520818 2 6 0 5.904857 1.302468 0.812869 3 6 0 6.586150 0.199531 0.264156 4 6 0 5.879404 -0.695752 -0.560838 5 6 0 4.518850 -0.460857 -0.810033 6 7 0 3.857947 0.606994 -0.278259 7 1 0 7.640287 0.042703 0.472864 8 1 0 3.986870 2.313597 0.924193 9 1 0 6.412245 2.017466 1.452045 10 1 0 6.366947 -1.557270 -1.005062 11 1 0 3.943415 -1.127890 -1.443319 12 47 0 1.691639 0.964732 -0.736621 13 47 0 -0.454208 2.097419 -1.934437 14 47 0 -0.950642 0.143586 -0.068238 15 47 0 -2.415180 -2.277874 0.198350 16 47 0 -2.295178 -0.650007 2.306252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402894 0.000000 3 C 2.421378 1.407734 0.000000 4 C 2.768256 2.424995 1.407706 0.000000 5 C 2.348642 2.768419 2.421513 1.402991 0.000000 6 N 1.363998 2.421588 2.811286 2.421423 1.363775 7 H 3.411978 2.171251 1.085983 2.171304 3.412150 8 H 1.084971 2.171048 3.414847 3.852686 3.314836 9 H 2.157455 1.084993 2.178579 3.420112 3.852795 10 H 3.852659 3.420015 2.178375 1.085010 2.157688 11 H 3.314914 3.852828 3.414904 2.171076 1.084947 12 Ag 3.158118 4.501798 5.054040 4.508379 3.167146 13 Ag 5.603004 6.972614 7.615933 7.057140 5.704417 14 Ag 5.683562 7.008368 7.544325 6.899034 5.552562 15 Ag 7.912324 9.078519 9.336263 8.478184 7.238726 16 Ag 7.380192 8.560545 9.152587 8.662915 7.495198 6 7 8 9 10 6 N 0.000000 7 H 3.897269 0.000000 8 H 2.091652 4.325288 0.000000 9 H 3.392318 2.523207 2.499753 0.000000 10 H 3.392250 2.523009 4.936639 4.337991 0.000000 11 H 2.091528 4.325379 4.177420 4.936752 2.499989 12 Ag 2.242980 6.139984 3.137806 5.308731 5.318933 13 Ag 4.853759 8.691249 5.285988 7.656555 7.794142 14 Ag 4.835429 8.608543 5.483875 7.748212 7.570842 15 Ag 6.921108 10.323413 7.911681 9.896723 8.893437 16 Ag 6.791222 10.126925 7.082172 9.146819 9.317743 11 12 13 14 15 11 H 0.000000 12 Ag 3.154200 0.000000 13 Ag 5.475665 2.705994 0.000000 14 Ag 5.240161 2.846518 2.747109 0.000000 15 Ag 6.667029 5.315508 5.247608 2.842431 0.000000 16 Ag 7.294361 5.268887 5.377822 2.841791 2.666009 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2851740 0.1049218 0.0890002 Leave Link 202 at Sat May 31 06:00:11 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.2033614861 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 06:00:12 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13223. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 06:00:23 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 06:00:24 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 06:00:25 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.061528319376 Grad=2.057D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770615283194D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770618462552D+02 DE=-3.18D-04 ILin= 3 X=4.243D-01 Y=-9.770619479988D+02 DE=-4.20D-04 ILin= 4 X=6.000D-01 Y=-9.770620619363D+02 DE=-5.34D-04 ILin= 5 X=8.485D-01 Y=-9.770621631676D+02 DE=-6.35D-04 ILin= 6 X=1.200D+00 Y=-9.770621865203D+02 DE=-6.58D-04 ILin= 7 X=1.697D+00 Y=-9.770619798830D+02 DE=-4.52D-04 An expanding polynomial of degree 7 produced 1.0827 Iteration 2 EE= -977.062194333344 Delta-E= -0.000666013968 Grad=2.296D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.85D-05 Max=1.80D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.28D-05 Max=1.14D-03 LinEq1: Iter= 2 NonCon= 1 RMS=1.93D-05 Max=5.87D-04 LinEq1: Iter= 3 NonCon= 1 RMS=8.28D-06 Max=1.43D-04 LinEq1: Iter= 4 NonCon= 1 RMS=6.12D-06 Max=1.65D-04 LinEq1: Iter= 5 NonCon= 1 RMS=3.78D-06 Max=1.22D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.07D-06 Max=4.03D-05 LinEq1: Iter= 7 NonCon= 1 RMS=7.37D-07 Max=1.23D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.52D-07 Max=9.99D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.64D-07 Max=3.33D-06 LinEq1: Iter= 10 NonCon= 1 RMS=8.97D-08 Max=1.70D-06 LinEq1: Iter= 11 NonCon= 1 RMS=4.42D-08 Max=1.24D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.58D-08 Max=2.84D-07 LinEq1: Iter= 13 NonCon= 1 RMS=8.60D-09 Max=2.21D-07 LinEq1: Iter= 14 NonCon= 0 RMS=2.27D-09 Max=5.23D-08 Linear equations converged to 1.201D-08 1.201D-07 after 14 iterations. Angle between quadratic step and gradient= 42.54 degrees. ILin= 1 X=0.000D+00 Y=-9.770621943333D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622003115D+02 DE=-5.98D-06 ILin= 3 X=1.414D+00 Y=-9.770621992847D+02 DE=-4.95D-06 An expanding polynomial of degree 3 produced 0.9998 Iteration 3 EE= -977.062200311515 Delta-E= -0.000005978171 Grad=1.682D-05 QCNR: CnvC1=1.68D-10 CnvC2=1.68D-09 LinEq1: Iter= 0 NonCon= 1 RMS=4.21D-08 Max=8.85D-07 LinEq1: Iter= 1 NonCon= 1 RMS=2.27D-08 Max=4.85D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.25D-08 Max=2.89D-07 LinEq1: Iter= 3 NonCon= 1 RMS=8.20D-09 Max=2.40D-07 LinEq1: Iter= 4 NonCon= 1 RMS=5.77D-09 Max=1.49D-07 LinEq1: Iter= 5 NonCon= 1 RMS=3.58D-09 Max=9.96D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.80D-09 Max=6.81D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.03D-09 Max=3.11D-08 LinEq1: Iter= 8 NonCon= 1 RMS=5.36D-10 Max=1.05D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-10 Max=3.64D-09 LinEq1: Iter= 10 NonCon= 1 RMS=5.57D-11 Max=1.94D-09 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-11 Max=6.14D-10 Linear equations converged to 1.682D-10 1.682D-09 after 11 iterations. Angle between quadratic step and gradient= 64.52 degrees. ILin= 1 X=0.000D+00 Y=-9.770622003115D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622003115D+02 DE=-3.37D-11 Iteration 4 EE= -977.062200311548 Delta-E= -0.000000000034 Grad=1.588D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062200312 a.u. after 4 cycles Convg = 0.1588D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 06:20:11 2008, MaxMem= 62914560 cpu: 1181.3 (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= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13223. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 06:20:29 2008, MaxMem= 62914560 cpu: 17.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 06:20:30 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 06:22:13 2008, MaxMem= 62914560 cpu: 101.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.02114928D+00-1.50659643D-01 3.38833900D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007986 0.000020087 0.000005555 2 6 0.000014707 -0.000009190 -0.000003910 3 6 -0.000015030 0.000032773 0.000010676 4 6 -0.000012643 -0.000011537 -0.000018863 5 6 0.000031455 -0.000021811 -0.000039613 6 7 -0.000062638 -0.000024966 -0.000025311 7 1 0.000001023 -0.000002038 -0.000005790 8 1 -0.000003159 -0.000016073 0.000018700 9 1 0.000003725 -0.000008410 -0.000002795 10 1 -0.000006540 0.000009693 -0.000013766 11 1 -0.000008745 -0.000002448 0.000004018 12 47 0.000112029 0.000137388 0.000007989 13 47 -0.000017633 -0.000074194 0.000213511 14 47 -0.000058392 -0.000208363 -0.000214908 15 47 0.000062536 0.000119190 0.000011617 16 47 -0.000048680 0.000059899 0.000052890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214908 RMS 0.000066955 Leave Link 716 at Sat May 31 06:22:13 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000191289 RMS 0.000045845 Search for a local minimum. Step number 29 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 19 20 21 23 22 24 26 25 28 27 29 Eigenvalues --- 0.00039 0.00156 0.00313 0.00671 0.01447 Eigenvalues --- 0.01791 0.01993 0.02016 0.02035 0.02047 Eigenvalues --- 0.02087 0.02130 0.02196 0.02301 0.02528 Eigenvalues --- 0.05533 0.06684 0.07190 0.08331 0.10038 Eigenvalues --- 0.15148 0.15999 0.16000 0.16003 0.16007 Eigenvalues --- 0.16020 0.18039 0.22005 0.22032 0.23503 Eigenvalues --- 0.24799 0.35271 0.35364 0.35387 0.35399 Eigenvalues --- 0.35462 0.41142 0.41914 0.44487 0.45242 Eigenvalues --- 0.50225 0.514961000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.45701340D-06. Quartic linear search produced a step of 0.10412. Iteration 1 RMS(Cart)= 0.01064597 RMS(Int)= 0.00011179 Iteration 2 RMS(Cart)= 0.00007576 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65108 -0.00001 -0.00001 0.00001 0.00001 2.65109 R2 2.57758 0.00001 0.00001 -0.00001 0.00000 2.57759 R3 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R4 2.66023 -0.00002 0.00001 -0.00012 -0.00011 2.66012 R5 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R6 2.66018 0.00003 -0.00001 0.00011 0.00011 2.66029 R7 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R8 2.65127 -0.00001 0.00001 -0.00010 -0.00009 2.65117 R9 2.05037 -0.00001 0.00000 -0.00001 -0.00001 2.05036 R10 2.57716 0.00003 -0.00002 0.00021 0.00019 2.57735 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 4.23862 -0.00005 0.00006 -0.00142 -0.00135 4.23726 R13 5.11359 -0.00006 0.00012 -0.00185 -0.00173 5.11186 R14 5.37914 0.00011 0.00007 0.00356 0.00363 5.38277 R15 5.19128 -0.00011 -0.00001 -0.00499 -0.00499 5.18629 R16 9.91654 -0.00005 0.00021 0.00275 0.00295 9.91950 R17 5.37142 -0.00010 0.00025 -0.00677 -0.00652 5.36490 R18 5.37021 0.00005 -0.00094 0.00413 0.00318 5.37338 R19 5.03803 0.00001 -0.00012 0.00098 0.00088 5.03890 A1 2.13160 0.00000 0.00000 0.00005 0.00005 2.13164 A2 2.11196 0.00000 0.00000 -0.00002 -0.00003 2.11194 A3 2.03962 -0.00001 0.00001 -0.00003 -0.00002 2.03960 A4 2.07646 -0.00001 0.00000 -0.00002 -0.00002 2.07645 A5 2.08953 0.00000 0.00000 -0.00002 -0.00001 2.08952 A6 2.11719 0.00000 -0.00001 0.00004 0.00003 2.11722 A7 2.07572 0.00001 0.00000 0.00002 0.00002 2.07574 A8 2.10367 -0.00001 0.00000 0.00000 0.00000 2.10367 A9 2.10379 0.00000 0.00000 -0.00002 -0.00002 2.10377 A10 2.07657 0.00000 0.00000 0.00004 0.00004 2.07660 A11 2.11687 0.00000 0.00001 0.00000 0.00000 2.11687 A12 2.08975 0.00000 -0.00001 -0.00003 -0.00004 2.08971 A13 2.13151 -0.00002 0.00001 -0.00006 -0.00005 2.13146 A14 2.11190 0.00001 0.00000 0.00007 0.00007 2.11197 A15 2.03977 0.00001 0.00000 -0.00001 -0.00001 2.03976 A16 2.07451 0.00001 0.00000 -0.00004 -0.00004 2.07447 A17 2.09871 -0.00004 -0.00018 -0.00006 -0.00024 2.09847 A18 2.10976 0.00004 0.00018 0.00009 0.00027 2.11003 A19 2.74689 0.00002 -0.00018 -0.00085 -0.00104 2.74584 A20 2.50231 0.00001 0.00020 0.00214 0.00233 2.50464 A21 1.33607 0.00005 -0.00024 -0.00462 -0.00486 1.33121 A22 2.41290 0.00011 -0.00065 -0.00929 -0.00991 2.40299 A23 2.59010 -0.00016 -0.00046 -0.00499 -0.00543 2.58467 A24 1.36477 -0.00005 -0.00036 -0.00222 -0.00258 1.36219 A25 2.41401 0.00003 0.00094 0.00403 0.00499 2.41900 A26 2.62240 -0.00019 -0.00002 0.00012 0.00014 2.62253 D1 -0.00030 0.00000 0.00000 -0.00008 -0.00007 -0.00037 D2 3.13966 0.00000 0.00001 0.00009 0.00010 3.13976 D3 -3.13919 -0.00001 0.00002 -0.00033 -0.00031 -3.13950 D4 0.00077 0.00000 0.00002 -0.00016 -0.00013 0.00063 D5 -0.00030 0.00000 -0.00001 0.00007 0.00007 -0.00024 D6 -3.12033 0.00001 -0.00010 0.00052 0.00042 -3.11991 D7 3.13869 0.00001 -0.00002 0.00031 0.00029 3.13899 D8 0.01866 0.00001 -0.00011 0.00076 0.00065 0.01931 D9 0.00050 0.00000 0.00001 0.00006 0.00006 0.00057 D10 3.14063 0.00000 0.00000 0.00012 0.00012 3.14075 D11 -3.13943 0.00000 0.00000 -0.00011 -0.00011 -3.13955 D12 0.00070 0.00000 -0.00001 -0.00005 -0.00006 0.00064 D13 -0.00012 0.00000 -0.00002 -0.00003 -0.00005 -0.00017 D14 3.13972 0.00000 -0.00001 0.00000 0.00000 3.13971 D15 -3.14025 0.00000 -0.00001 -0.00010 -0.00011 -3.14035 D16 -0.00041 0.00000 0.00000 -0.00006 -0.00006 -0.00047 D17 -0.00050 0.00000 0.00001 0.00003 0.00005 -0.00046 D18 3.13823 0.00000 0.00000 0.00031 0.00030 3.13854 D19 -3.14037 0.00000 0.00001 -0.00001 0.00000 -3.14037 D20 -0.00163 0.00001 -0.00001 0.00027 0.00026 -0.00137 D21 0.00071 0.00000 0.00000 -0.00005 -0.00005 0.00066 D22 3.12060 -0.00001 0.00008 -0.00050 -0.00042 3.12018 D23 -3.13813 -0.00001 0.00001 -0.00032 -0.00030 -3.13843 D24 -0.01824 -0.00001 0.00010 -0.00077 -0.00067 -0.01891 D25 1.34848 -0.00002 0.00001 -0.00076 -0.00074 1.34774 D26 -1.78214 0.00000 0.00026 0.01185 0.01209 -1.77005 D27 -1.77111 -0.00001 -0.00008 -0.00030 -0.00037 -1.77148 D28 1.38145 0.00001 0.00017 0.01231 0.01246 1.39391 D29 2.86299 0.00009 -0.00009 0.00830 0.00824 2.87124 D30 -0.87016 0.00012 -0.00020 0.00431 0.00414 -0.86602 D31 1.38307 0.00007 0.00143 0.01776 0.01920 1.40227 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.040723 0.001800 NO RMS Displacement 0.010658 0.001200 NO Predicted change in Energy=-2.279358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 06:22:16 2008, MaxMem= 62914560 cpu: 2.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.540318 1.468617 0.523878 2 6 0 5.901784 1.299153 0.816811 3 6 0 6.586626 0.200636 0.263813 4 6 0 5.883263 -0.692646 -0.566321 5 6 0 4.522446 -0.460236 -0.816135 6 7 0 3.858026 0.603448 -0.280146 7 1 0 7.640892 0.045545 0.473169 8 1 0 3.980940 2.304522 0.930718 9 1 0 6.406439 2.012416 1.460079 10 1 0 6.373631 -1.550780 -1.013961 11 1 0 3.949479 -1.125931 -1.453057 12 47 0 1.692254 0.958456 -0.739654 13 47 0 -0.452039 2.093783 -1.935683 14 47 0 -0.954119 0.146607 -0.067923 15 47 0 -2.396824 -2.282113 0.214467 16 47 0 -2.316229 -0.628458 2.304683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402896 0.000000 3 C 2.421319 1.407677 0.000000 4 C 2.768229 2.425007 1.407762 0.000000 5 C 2.348708 2.768489 2.421544 1.402941 0.000000 6 N 1.364000 2.421625 2.811300 2.421434 1.363877 7 H 3.411929 2.171201 1.085983 2.171342 3.412157 8 H 1.084970 2.171034 3.414776 3.852658 3.314907 9 H 2.157451 1.084995 2.178547 3.420142 3.852866 10 H 3.852629 3.420012 2.178424 1.085006 2.157616 11 H 3.314973 3.852898 3.414962 2.171073 1.084948 12 Ag 3.157253 4.500978 5.053327 4.507853 3.166785 13 Ag 5.600348 6.969844 7.613448 7.055167 5.702798 14 Ag 5.682145 7.008175 7.548231 6.906702 5.560651 15 Ag 7.892253 9.058432 9.320346 8.467342 7.228948 16 Ag 7.387911 8.571184 9.171335 8.687834 7.518995 6 7 8 9 10 6 N 0.000000 7 H 3.897283 0.000000 8 H 2.091638 4.325225 0.000000 9 H 3.392341 2.523182 2.499719 0.000000 10 H 3.392264 2.523045 4.936609 4.338008 0.000000 11 H 2.091611 4.325417 4.177485 4.936824 2.499964 12 Ag 2.242264 6.139270 3.136896 5.307843 5.318534 13 Ag 4.851655 8.688692 5.283177 7.653531 7.792444 14 Ag 4.838438 8.612618 5.478018 7.745569 7.581031 15 Ag 6.906103 10.307311 7.888353 9.873802 8.886213 16 Ag 6.805907 10.146575 7.081278 9.152732 9.347607 11 12 13 14 15 11 H 0.000000 12 Ag 3.154152 0.000000 13 Ag 5.474746 2.705077 0.000000 14 Ag 5.251972 2.848440 2.744468 0.000000 15 Ag 6.662804 5.303979 5.249171 2.838983 0.000000 16 Ag 7.323059 5.277711 5.372756 2.843472 2.666473 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2853761 0.1048690 0.0890545 Leave Link 202 at Sat May 31 06:22:18 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.3143822247 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 06:22:19 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13224. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 06:22:30 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 06:22:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 06:22:32 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062123747357 Grad=7.248D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=9.57D-05 Max=2.44D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.18D-06 Max=3.10D-04 LinEq1: Iter= 2 NonCon= 1 RMS=5.60D-06 Max=1.32D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.89D-06 Max=1.06D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.56D-06 Max=3.94D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.01D-06 Max=1.88D-05 LinEq1: Iter= 6 NonCon= 1 RMS=5.40D-07 Max=1.63D-05 LinEq1: Iter= 7 NonCon= 1 RMS=3.78D-07 Max=9.30D-06 LinEq1: Iter= 8 NonCon= 1 RMS=2.38D-07 Max=4.10D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-07 Max=1.91D-06 LinEq1: Iter= 10 NonCon= 1 RMS=4.86D-08 Max=8.92D-07 LinEq1: Iter= 11 NonCon= 1 RMS=2.45D-08 Max=6.27D-07 LinEq1: Iter= 12 NonCon= 0 RMS=8.25D-09 Max=1.07D-07 Linear equations converged to 1.201D-08 1.201D-07 after 12 iterations. Angle between quadratic step and gradient= 32.63 degrees. ILin= 1 X=0.000D+00 Y=-9.770621237474D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622021074D+02 DE=-7.84D-05 ILin= 3 X=1.414D+00 Y=-9.770621886603D+02 DE=-6.49D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.062202107361 Delta-E= -0.000078360003 Grad=1.764D-05 QCNR: CnvC1=1.76D-10 CnvC2=1.76D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.73D-07 Max=4.61D-06 LinEq1: Iter= 1 NonCon= 1 RMS=5.56D-08 Max=2.06D-06 LinEq1: Iter= 2 NonCon= 1 RMS=4.33D-08 Max=1.38D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.63D-08 Max=1.05D-06 LinEq1: Iter= 4 NonCon= 1 RMS=1.46D-08 Max=3.99D-07 LinEq1: Iter= 5 NonCon= 1 RMS=7.89D-09 Max=2.67D-07 LinEq1: Iter= 6 NonCon= 1 RMS=3.37D-09 Max=8.32D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.63D-09 Max=3.08D-08 LinEq1: Iter= 8 NonCon= 1 RMS=5.49D-10 Max=8.52D-09 LinEq1: Iter= 9 NonCon= 1 RMS=2.35D-10 Max=4.34D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-10 Max=3.87D-09 LinEq1: Iter= 11 NonCon= 1 RMS=6.93D-11 Max=2.21D-09 LinEq1: Iter= 12 NonCon= 0 RMS=3.49D-11 Max=9.48D-10 Linear equations converged to 1.764D-10 1.764D-09 after 12 iterations. Angle between quadratic step and gradient= 45.89 degrees. ILin= 1 X=0.000D+00 Y=-9.770622021074D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622021075D+02 DE=-1.26D-10 Iteration 3 EE= -977.062202107487 Delta-E= -0.000000000126 Grad=2.720D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062202107 a.u. after 3 cycles Convg = 0.2720D-06 29 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 06:37:38 2008, MaxMem= 62914560 cpu: 902.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13224. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 06:37:56 2008, MaxMem= 62914560 cpu: 17.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 06:37:56 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 06:39:38 2008, MaxMem= 62914560 cpu: 101.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.02290945D+00-1.46086582D-01 3.45907109D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007929 0.000015554 0.000008206 2 6 -0.000006068 0.000001571 0.000014591 3 6 -0.000007692 -0.000010649 -0.000026710 4 6 0.000022343 -0.000000172 -0.000000825 5 6 -0.000018853 0.000035687 -0.000001922 6 7 0.000038767 -0.000109389 -0.000038577 7 1 0.000001560 -0.000002365 -0.000009829 8 1 -0.000002230 -0.000008055 0.000007440 9 1 0.000004144 -0.000008582 -0.000005710 10 1 -0.000001003 0.000007259 -0.000010915 11 1 -0.000002445 0.000006997 -0.000005133 12 47 0.000030321 0.000146477 0.000069043 13 47 -0.000051462 0.000069793 0.000046183 14 47 0.000042661 -0.000215649 -0.000070965 15 47 -0.000036641 0.000029174 0.000046874 16 47 -0.000005473 0.000042348 -0.000021751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215649 RMS 0.000049170 Leave Link 716 at Sat May 31 06:39:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173766 RMS 0.000039427 Search for a local minimum. Step number 30 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 23 22 24 26 25 28 27 29 30 Trust test= 7.88D-01 RLast= 3.24D-02 DXMaxT set to 9.73D-02 Eigenvalues --- 0.00036 0.00178 0.00331 0.00767 0.01447 Eigenvalues --- 0.01911 0.01996 0.02017 0.02042 0.02053 Eigenvalues --- 0.02087 0.02153 0.02196 0.02291 0.02407 Eigenvalues --- 0.05134 0.06774 0.06934 0.08003 0.10075 Eigenvalues --- 0.13680 0.15999 0.16000 0.16002 0.16006 Eigenvalues --- 0.16019 0.17861 0.22003 0.22019 0.23487 Eigenvalues --- 0.24820 0.35271 0.35364 0.35387 0.35399 Eigenvalues --- 0.35461 0.41129 0.41914 0.44514 0.45247 Eigenvalues --- 0.50252 0.515021000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.12442936D-06. Quartic linear search produced a step of -0.16840. Iteration 1 RMS(Cart)= 0.02264512 RMS(Int)= 0.00032802 Iteration 2 RMS(Cart)= 0.00022379 RMS(Int)= 0.00001569 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65109 -0.00001 0.00000 -0.00006 -0.00006 2.65103 R2 2.57759 0.00000 0.00000 0.00013 0.00013 2.57771 R3 2.05030 0.00000 0.00000 0.00000 0.00000 2.05029 R4 2.66012 0.00001 0.00002 -0.00005 -0.00003 2.66009 R5 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R6 2.66029 -0.00001 -0.00002 0.00004 0.00002 2.66031 R7 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R8 2.65117 0.00002 0.00002 0.00000 0.00001 2.65119 R9 2.05036 0.00000 0.00000 -0.00002 -0.00002 2.05035 R10 2.57735 -0.00002 -0.00003 -0.00002 -0.00005 2.57730 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05026 R12 4.23726 0.00003 0.00023 -0.00071 -0.00048 4.23679 R13 5.11186 0.00004 0.00029 -0.00095 -0.00066 5.11120 R14 5.38277 0.00003 -0.00061 0.00497 0.00437 5.38715 R15 5.18629 0.00000 0.00084 -0.00513 -0.00430 5.18200 R16 9.91950 0.00001 -0.00050 -0.00614 -0.00663 9.91286 R17 5.36490 -0.00001 0.00110 -0.00286 -0.00177 5.36313 R18 5.37338 -0.00001 -0.00054 -0.00529 -0.00582 5.36756 R19 5.03890 -0.00003 -0.00015 -0.00101 -0.00115 5.03775 A1 2.13164 0.00000 -0.00001 0.00002 0.00001 2.13165 A2 2.11194 0.00001 0.00000 -0.00003 -0.00002 2.11191 A3 2.03960 -0.00001 0.00000 0.00001 0.00002 2.03962 A4 2.07645 -0.00001 0.00000 -0.00001 -0.00001 2.07644 A5 2.08952 0.00000 0.00000 0.00003 0.00003 2.08955 A6 2.11722 0.00000 0.00000 -0.00002 -0.00002 2.11720 A7 2.07574 0.00000 0.00000 0.00002 0.00001 2.07576 A8 2.10367 0.00000 0.00000 -0.00002 -0.00002 2.10365 A9 2.10377 0.00000 0.00000 0.00001 0.00001 2.10378 A10 2.07660 0.00000 -0.00001 0.00002 0.00001 2.07662 A11 2.11687 0.00000 0.00000 0.00005 0.00005 2.11692 A12 2.08971 0.00001 0.00001 -0.00007 -0.00006 2.08965 A13 2.13146 -0.00001 0.00001 -0.00003 -0.00002 2.13144 A14 2.11197 0.00000 -0.00001 0.00003 0.00002 2.11199 A15 2.03976 0.00000 0.00000 0.00000 0.00000 2.03975 A16 2.07447 0.00001 0.00001 -0.00001 -0.00001 2.07447 A17 2.09847 -0.00008 0.00004 -0.00261 -0.00257 2.09590 A18 2.11003 0.00007 -0.00005 0.00263 0.00259 2.11262 A19 2.74584 0.00002 0.00018 -0.00227 -0.00215 2.74370 A20 2.50464 -0.00002 -0.00039 0.00369 0.00326 2.50790 A21 1.33121 0.00007 0.00082 0.00478 0.00560 1.33681 A22 2.40299 0.00017 0.00167 0.00821 0.00992 2.41291 A23 2.58467 -0.00015 0.00091 -0.00275 -0.00190 2.58277 A24 1.36219 -0.00005 0.00043 -0.00173 -0.00132 1.36087 A25 2.41900 0.00005 -0.00084 -0.00611 -0.00697 2.41203 A26 2.62253 -0.00017 -0.00002 0.00445 0.00451 2.62704 D1 -0.00037 0.00000 0.00001 -0.00015 -0.00014 -0.00052 D2 3.13976 -0.00001 -0.00002 0.00000 -0.00001 3.13975 D3 -3.13950 0.00000 0.00005 -0.00029 -0.00024 -3.13974 D4 0.00063 0.00000 0.00002 -0.00014 -0.00012 0.00052 D5 -0.00024 0.00000 -0.00001 0.00005 0.00004 -0.00020 D6 -3.11991 0.00001 -0.00007 -0.00045 -0.00052 -3.12043 D7 3.13899 0.00000 -0.00005 0.00018 0.00013 3.13912 D8 0.01931 0.00000 -0.00011 -0.00031 -0.00042 0.01889 D9 0.00057 0.00000 -0.00001 0.00013 0.00012 0.00068 D10 3.14075 0.00000 -0.00002 0.00017 0.00015 3.14090 D11 -3.13955 0.00000 0.00002 -0.00003 -0.00001 -3.13956 D12 0.00064 0.00000 0.00001 0.00001 0.00002 0.00066 D13 -0.00017 0.00000 0.00001 0.00000 0.00000 -0.00016 D14 3.13971 0.00000 0.00000 0.00000 0.00000 3.13972 D15 -3.14035 0.00000 0.00002 -0.00005 -0.00003 -3.14039 D16 -0.00047 0.00000 0.00001 -0.00004 -0.00003 -0.00051 D17 -0.00046 -0.00001 -0.00001 -0.00010 -0.00011 -0.00057 D18 3.13854 0.00000 -0.00005 0.00015 0.00010 3.13864 D19 -3.14037 0.00000 0.00000 -0.00011 -0.00011 -3.14048 D20 -0.00137 0.00000 -0.00004 0.00014 0.00010 -0.00127 D21 0.00066 0.00000 0.00001 0.00008 0.00009 0.00075 D22 3.12018 -0.00001 0.00007 0.00051 0.00058 3.12077 D23 -3.13843 0.00000 0.00005 -0.00016 -0.00011 -3.13855 D24 -0.01891 -0.00001 0.00011 0.00027 0.00038 -0.01853 D25 1.34774 -0.00001 0.00012 -0.04884 -0.04871 1.29903 D26 -1.77005 -0.00002 -0.00204 -0.01901 -0.02105 -1.79110 D27 -1.77148 0.00000 0.00006 -0.04931 -0.04925 -1.82072 D28 1.39391 -0.00001 -0.00210 -0.01948 -0.02158 1.37233 D29 2.87124 0.00007 -0.00139 0.02405 0.02263 2.89387 D30 -0.86602 0.00004 -0.00070 -0.01156 -0.01223 -0.87826 D31 1.40227 -0.00002 -0.00323 -0.00760 -0.01082 1.39144 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.073588 0.001800 NO RMS Displacement 0.022648 0.001200 NO Predicted change in Energy=-2.148094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 06:39:42 2008, MaxMem= 62914560 cpu: 2.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.544970 1.476464 0.512058 2 6 0 5.907157 1.309544 0.802942 3 6 0 6.589245 0.203248 0.262226 4 6 0 5.882513 -0.700066 -0.554094 5 6 0 4.521163 -0.469578 -0.802825 6 7 0 3.859378 0.601565 -0.278634 7 1 0 7.643982 0.049834 0.470438 8 1 0 3.987598 2.318035 0.909866 9 1 0 6.414467 2.030588 1.435352 10 1 0 6.370648 -1.564452 -0.992021 11 1 0 3.945603 -1.142980 -1.429224 12 47 0 1.692609 0.956855 -0.731947 13 47 0 -0.452768 2.121404 -1.896742 14 47 0 -0.957038 0.140610 -0.068685 15 47 0 -2.430265 -2.272684 0.176529 16 47 0 -2.302377 -0.665366 2.299498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402864 0.000000 3 C 2.421272 1.407661 0.000000 4 C 2.768210 2.425012 1.407773 0.000000 5 C 2.348737 2.768527 2.421568 1.402948 0.000000 6 N 1.364067 2.421661 2.811292 2.421404 1.363849 7 H 3.411874 2.171173 1.085982 2.171357 3.412182 8 H 1.084968 2.170989 3.414723 3.852637 3.314934 9 H 2.157439 1.084994 2.178519 3.420138 3.852904 10 H 3.852600 3.420025 2.178459 1.084998 2.157577 11 H 3.315012 3.852938 3.414993 2.171093 1.084949 12 Ag 3.154918 4.499187 5.053054 4.509136 3.168667 13 Ag 5.585307 6.956727 7.611203 7.063935 5.714004 14 Ag 5.691561 7.017358 7.553795 6.908098 5.560753 15 Ag 7.926071 9.096007 9.353563 8.491714 7.247943 16 Ag 7.393818 8.575336 9.163292 8.668137 7.498229 6 7 8 9 10 6 N 0.000000 7 H 3.897274 0.000000 8 H 2.091708 4.325157 0.000000 9 H 3.392394 2.523124 2.499692 0.000000 10 H 3.392201 2.523110 4.936579 4.338015 0.000000 11 H 2.091585 4.325451 4.177526 4.936863 2.499926 12 Ag 2.242010 6.138995 3.132943 5.305284 5.320590 13 Ag 4.850029 8.686329 5.256668 7.633480 7.807885 14 Ag 4.842976 8.618378 5.490734 7.757141 7.579893 15 Ag 6.930230 10.342675 7.924736 9.916253 8.906355 16 Ag 6.798463 10.138394 7.098981 9.165058 9.320076 11 12 13 14 15 11 H 0.000000 12 Ag 3.157765 0.000000 13 Ag 5.497312 2.704730 0.000000 14 Ag 5.247338 2.850754 2.742194 0.000000 15 Ag 6.671309 5.315387 5.245661 2.838048 0.000000 16 Ag 7.291689 5.270784 5.366150 2.840391 2.665863 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2867031 0.1046739 0.0889495 Leave Link 202 at Sat May 31 06:39:44 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.3256852328 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 06:39:45 2008, MaxMem= 62914560 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= 3240 NPrTT= 20363 LenC2= 3056 LenP2D= 13223. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 06:39:56 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 06:39:56 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 06:40:00 2008, MaxMem= 62914560 cpu: 1.7 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.061804107373 Grad=1.613D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770618041074D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770619892414D+02 DE=-1.85D-04 ILin= 3 X=4.243D-01 Y=-9.770620489881D+02 DE=-2.45D-04 ILin= 4 X=6.000D-01 Y=-9.770621165435D+02 DE=-3.12D-04 ILin= 5 X=8.485D-01 Y=-9.770621782020D+02 DE=-3.74D-04 ILin= 6 X=1.200D+00 Y=-9.770621976381D+02 DE=-3.94D-04 ILin= 7 X=1.697D+00 Y=-9.770620895934D+02 DE=-2.85D-04 An expanding polynomial of degree 7 produced 1.1103 Iteration 2 EE= -977.062200223016 Delta-E= -0.000396115643 Grad=1.335D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.83D-05 Max=4.43D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-05 Max=4.73D-04 LinEq1: Iter= 2 NonCon= 1 RMS=6.65D-06 Max=2.14D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.73D-06 Max=1.04D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.67D-06 Max=4.51D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.04D-06 Max=3.06D-05 LinEq1: Iter= 6 NonCon= 1 RMS=7.48D-07 Max=1.89D-05 LinEq1: Iter= 7 NonCon= 1 RMS=4.35D-07 Max=8.81D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.85D-07 Max=3.54D-06 LinEq1: Iter= 9 NonCon= 1 RMS=6.49D-08 Max=1.00D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.63D-08 Max=1.28D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.78D-08 Max=3.90D-07 LinEq1: Iter= 12 NonCon= 0 RMS=6.25D-09 Max=1.05D-07 Linear equations converged to 1.201D-08 1.201D-07 after 12 iterations. Angle between quadratic step and gradient= 36.57 degrees. ILin= 1 X=0.000D+00 Y=-9.770622002230D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622022348D+02 DE=-2.01D-06 ILin= 3 X=1.414D+00 Y=-9.770622018897D+02 DE=-1.67D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.770622002232D+02 DE=-1.41D-10 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.770621955095D+02 DE= 4.71D-06 An expanding polynomial of degree 5 produced 1.0000 Iteration 3 EE= -977.062202234810 Delta-E= -0.000002011794 Grad=1.813D-05 QCNR: CnvC1=1.81D-10 CnvC2=1.81D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.24D-08 Max=1.59D-07 LinEq1: Iter= 1 NonCon= 1 RMS=6.35D-09 Max=1.93D-07 LinEq1: Iter= 2 NonCon= 1 RMS=3.31D-09 Max=1.28D-07 LinEq1: Iter= 3 NonCon= 1 RMS=1.98D-09 Max=6.65D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.30D-09 Max=3.63D-08 LinEq1: Iter= 5 NonCon= 1 RMS=5.05D-10 Max=1.09D-08 LinEq1: Iter= 6 NonCon= 1 RMS=2.48D-10 Max=8.16D-09 LinEq1: Iter= 7 NonCon= 1 RMS=1.55D-10 Max=5.83D-09 LinEq1: Iter= 8 NonCon= 1 RMS=9.77D-11 Max=2.17D-09 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-11 Max=7.44D-10 Linear equations converged to 1.813D-10 1.813D-09 after 9 iterations. Angle between quadratic step and gradient= 38.95 degrees. ILin= 1 X=0.000D+00 Y=-9.770622022348D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622022348D+02 DE=-3.77D-11 Iteration 4 EE= -977.062202234847 Delta-E= -0.000000000038 Grad=1.419D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062202235 a.u. after 4 cycles Convg = 0.1419D-06 35 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 06:58:46 2008, MaxMem= 62914560 cpu: 1121.3 (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= 3240 NPrTT= 20363 LenC2= 3056 LenP2D= 13223. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 06:59:04 2008, MaxMem= 62914560 cpu: 17.5 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 06:59:05 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 07:00:47 2008, MaxMem= 62914560 cpu: 101.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.01646197D+00-1.48323991D-01 3.43378511D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002212 -0.000010002 -0.000012796 2 6 -0.000002797 0.000005075 0.000022967 3 6 -0.000003103 -0.000033937 -0.000042694 4 6 0.000025664 0.000007490 0.000002664 5 6 -0.000055914 0.000033788 0.000001754 6 7 0.000074583 -0.000084821 0.000009318 7 1 0.000002840 -0.000003722 -0.000012855 8 1 -0.000003615 -0.000004871 0.000006747 9 1 0.000001730 -0.000006355 -0.000005507 10 1 0.000006433 0.000005270 -0.000008249 11 1 0.000001452 0.000012784 -0.000008733 12 47 -0.000059749 0.000136423 0.000095988 13 47 -0.000039098 0.000175487 -0.000097453 14 47 0.000179993 -0.000201343 -0.000085640 15 47 -0.000037521 -0.000073044 0.000012683 16 47 -0.000088686 0.000041776 0.000121806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201343 RMS 0.000065703 Leave Link 716 at Sat May 31 07:00:48 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000151809 RMS 0.000042525 Search for a local minimum. Step number 31 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 17 16 18 19 20 21 23 22 24 26 25 28 27 29 30 31 Trust test= 5.93D-02 RLast= 8.27D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00050 0.00134 0.00308 0.00716 0.01353 Eigenvalues --- 0.01804 0.01994 0.02017 0.02040 0.02054 Eigenvalues --- 0.02087 0.02167 0.02201 0.02285 0.02505 Eigenvalues --- 0.04683 0.06607 0.06862 0.07912 0.10131 Eigenvalues --- 0.12565 0.15998 0.16000 0.16002 0.16010 Eigenvalues --- 0.16020 0.17903 0.22003 0.22027 0.23487 Eigenvalues --- 0.25153 0.35271 0.35365 0.35387 0.35399 Eigenvalues --- 0.35460 0.41143 0.41916 0.44548 0.45257 Eigenvalues --- 0.50291 0.515041000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.63846110D-06. Quartic linear search produced a step of -0.47682. Iteration 1 RMS(Cart)= 0.01377160 RMS(Int)= 0.00013377 Iteration 2 RMS(Cart)= 0.00012267 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65103 0.00001 0.00003 -0.00002 0.00001 2.65104 R2 2.57771 -0.00002 -0.00006 0.00004 -0.00002 2.57769 R3 2.05029 0.00000 0.00000 0.00000 0.00000 2.05029 R4 2.66009 0.00003 0.00001 0.00001 0.00002 2.66011 R5 2.05034 -0.00001 0.00000 -0.00001 -0.00001 2.05033 R6 2.66031 -0.00003 -0.00001 -0.00002 -0.00002 2.66028 R7 2.05221 0.00000 0.00000 0.00001 0.00001 2.05222 R8 2.65119 0.00002 -0.00001 0.00004 0.00004 2.65122 R9 2.05035 0.00000 0.00001 -0.00001 0.00000 2.05035 R10 2.57730 -0.00003 0.00003 -0.00004 -0.00001 2.57729 R11 2.05026 -0.00001 0.00000 0.00000 0.00000 2.05025 R12 4.23679 0.00005 0.00023 -0.00001 0.00022 4.23701 R13 5.11120 0.00007 0.00031 -0.00072 -0.00041 5.11079 R14 5.38715 -0.00007 -0.00209 0.00151 -0.00058 5.38656 R15 5.18200 0.00011 0.00205 -0.00026 0.00179 5.18378 R16 9.91286 0.00007 0.00316 0.01089 0.01406 9.92692 R17 5.36313 0.00000 0.00084 0.00035 0.00119 5.36432 R18 5.36756 0.00011 0.00278 -0.00070 0.00208 5.36964 R19 5.03775 0.00003 0.00055 -0.00079 -0.00024 5.03751 A1 2.13165 -0.00001 0.00000 -0.00001 -0.00001 2.13164 A2 2.11191 0.00001 0.00001 0.00004 0.00006 2.11197 A3 2.03962 0.00000 -0.00001 -0.00004 -0.00005 2.03957 A4 2.07644 0.00000 0.00000 -0.00003 -0.00002 2.07642 A5 2.08955 0.00000 -0.00001 0.00004 0.00002 2.08957 A6 2.11720 0.00000 0.00001 -0.00001 0.00000 2.11720 A7 2.07576 0.00000 -0.00001 0.00004 0.00003 2.07579 A8 2.10365 0.00000 0.00001 -0.00003 -0.00001 2.10363 A9 2.10378 0.00000 0.00000 -0.00001 -0.00002 2.10377 A10 2.07662 -0.00001 -0.00001 -0.00001 -0.00001 2.07660 A11 2.11692 -0.00001 -0.00003 -0.00001 -0.00004 2.11689 A12 2.08965 0.00001 0.00003 0.00002 0.00005 2.08970 A13 2.13144 0.00001 0.00001 -0.00003 -0.00002 2.13142 A14 2.11199 -0.00001 -0.00001 0.00003 0.00002 2.11200 A15 2.03975 -0.00001 0.00000 0.00001 0.00001 2.03976 A16 2.07447 0.00001 0.00000 0.00004 0.00004 2.07451 A17 2.09590 0.00005 0.00123 -0.00072 0.00050 2.09640 A18 2.11262 -0.00006 -0.00123 0.00068 -0.00056 2.11206 A19 2.74370 0.00005 0.00102 0.00051 0.00155 2.74525 A20 2.50790 -0.00007 -0.00155 -0.00040 -0.00193 2.50597 A21 1.33681 0.00002 -0.00267 -0.00220 -0.00487 1.33194 A22 2.41291 0.00011 -0.00473 -0.00169 -0.00643 2.40648 A23 2.58277 -0.00015 0.00090 -0.00355 -0.00261 2.58016 A24 1.36087 -0.00002 0.00063 -0.00319 -0.00256 1.35832 A25 2.41203 0.00011 0.00332 -0.00031 0.00302 2.41505 A26 2.62704 -0.00014 -0.00215 -0.00365 -0.00582 2.62122 D1 -0.00052 0.00000 0.00007 -0.00002 0.00005 -0.00046 D2 3.13975 -0.00001 0.00001 -0.00024 -0.00023 3.13952 D3 -3.13974 0.00001 0.00012 0.00009 0.00021 -3.13954 D4 0.00052 0.00000 0.00006 -0.00013 -0.00008 0.00044 D5 -0.00020 0.00000 -0.00002 -0.00001 -0.00003 -0.00023 D6 -3.12043 0.00001 0.00025 0.00058 0.00083 -3.11960 D7 3.13912 0.00000 -0.00006 -0.00011 -0.00018 3.13894 D8 0.01889 0.00001 0.00020 0.00048 0.00068 0.01958 D9 0.00068 0.00000 -0.00006 -0.00004 -0.00010 0.00059 D10 3.14090 0.00000 -0.00007 -0.00005 -0.00013 3.14078 D11 -3.13956 0.00000 0.00001 0.00019 0.00019 -3.13937 D12 0.00066 0.00000 -0.00001 0.00017 0.00016 0.00082 D13 -0.00016 0.00000 0.00000 0.00012 0.00012 -0.00005 D14 3.13972 0.00000 0.00000 0.00001 0.00001 3.13973 D15 -3.14039 0.00000 0.00001 0.00013 0.00015 -3.14024 D16 -0.00051 0.00000 0.00002 0.00003 0.00004 -0.00046 D17 -0.00057 0.00000 0.00005 -0.00015 -0.00010 -0.00067 D18 3.13864 -0.00001 -0.00005 -0.00014 -0.00018 3.13845 D19 -3.14048 0.00000 0.00005 -0.00005 0.00000 -3.14047 D20 -0.00127 0.00000 -0.00005 -0.00003 -0.00008 -0.00135 D21 0.00075 0.00000 -0.00004 0.00010 0.00005 0.00081 D22 3.12077 -0.00001 -0.00028 -0.00052 -0.00080 3.11997 D23 -3.13855 0.00000 0.00005 0.00008 0.00013 -3.13841 D24 -0.01853 -0.00001 -0.00018 -0.00054 -0.00072 -0.01925 D25 1.29903 0.00002 0.02323 -0.00184 0.02139 1.32042 D26 -1.79110 -0.00003 0.01004 0.00136 0.01139 -1.77971 D27 -1.82072 0.00003 0.02348 -0.00123 0.02226 -1.79847 D28 1.37233 -0.00002 0.01029 0.00197 0.01226 1.38459 D29 2.89387 0.00001 -0.01079 0.00399 -0.00677 2.88710 D30 -0.87826 0.00002 0.00583 0.00714 0.01296 -0.86530 D31 1.39144 0.00005 0.00516 0.00570 0.01086 1.40230 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.049237 0.001800 NO RMS Displacement 0.013851 0.001200 NO Predicted change in Energy=-1.900370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 07:00:51 2008, MaxMem= 62914560 cpu: 2.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.541139 1.470744 0.518626 2 6 0 5.902869 1.303214 0.811311 3 6 0 6.587536 0.201999 0.263501 4 6 0 5.883771 -0.695825 -0.561372 5 6 0 4.522696 -0.465033 -0.811429 6 7 0 3.858436 0.601190 -0.280397 7 1 0 7.642016 0.048305 0.472820 8 1 0 3.981817 2.308579 0.921546 9 1 0 6.407927 2.020037 1.450282 10 1 0 6.374010 -1.556159 -1.004894 11 1 0 3.949400 -1.134154 -1.444451 12 47 0 1.692546 0.957300 -0.737833 13 47 0 -0.451877 2.110299 -1.915303 14 47 0 -0.956586 0.143130 -0.071305 15 47 0 -2.408325 -2.280820 0.202584 16 47 0 -2.310487 -0.639784 2.301051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402868 0.000000 3 C 2.421269 1.407671 0.000000 4 C 2.768226 2.425032 1.407760 0.000000 5 C 2.348748 2.768547 2.421563 1.402968 0.000000 6 N 1.364054 2.421646 2.811257 2.421400 1.363843 7 H 3.411872 2.171176 1.085986 2.171338 3.412179 8 H 1.084967 2.171025 3.414743 3.852650 3.314916 9 H 2.157453 1.084990 2.178525 3.420146 3.852921 10 H 3.852618 3.420027 2.178426 1.084998 2.157625 11 H 3.315014 3.852955 3.414991 2.171117 1.084947 12 Ag 3.155439 4.499591 5.053125 4.508916 3.168311 13 Ag 5.591355 6.961940 7.611973 7.060305 5.709400 14 Ag 5.686437 7.012626 7.551777 6.909016 5.562390 15 Ag 7.903744 9.071483 9.332396 8.476715 7.236323 16 Ag 7.387567 8.570518 9.167062 8.680004 7.510690 6 7 8 9 10 6 N 0.000000 7 H 3.897242 0.000000 8 H 2.091665 4.325188 0.000000 9 H 3.392386 2.523120 2.499766 0.000000 10 H 3.392221 2.523051 4.936593 4.337997 0.000000 11 H 2.091583 4.325454 4.177488 4.936877 2.500006 12 Ag 2.242128 6.139067 3.133728 5.305853 5.320235 13 Ag 4.850683 8.687120 5.267321 7.641481 7.801570 14 Ag 4.841279 8.616323 5.482951 7.750746 7.582665 15 Ag 6.914590 10.320234 7.900216 9.888399 8.894524 16 Ag 6.801434 10.142397 7.084417 9.154737 9.337532 11 12 13 14 15 11 H 0.000000 12 Ag 3.157037 0.000000 13 Ag 5.488117 2.704513 0.000000 14 Ag 5.252208 2.850445 2.743139 0.000000 15 Ag 6.666952 5.309139 5.253100 2.838678 0.000000 16 Ag 7.311592 5.273497 5.366100 2.841492 2.665734 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2858321 0.1048051 0.0890232 Leave Link 202 at Sat May 31 07:00:53 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.3496860335 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 07:00:53 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13223. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 07:01:04 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 07:01:05 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 07:01:06 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062055056800 Grad=9.862D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.30D-04 Max=3.77D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-05 Max=3.51D-04 LinEq1: Iter= 2 NonCon= 1 RMS=6.03D-06 Max=2.10D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.07D-06 Max=8.30D-05 LinEq1: Iter= 4 NonCon= 1 RMS=2.37D-06 Max=6.41D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.47D-06 Max=2.21D-05 LinEq1: Iter= 6 NonCon= 1 RMS=4.73D-07 Max=1.27D-05 LinEq1: Iter= 7 NonCon= 1 RMS=3.68D-07 Max=1.36D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.69D-07 Max=4.39D-06 LinEq1: Iter= 9 NonCon= 1 RMS=8.71D-08 Max=1.67D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.73D-08 Max=8.00D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.73D-08 Max=4.92D-07 LinEq1: Iter= 12 NonCon= 1 RMS=8.06D-09 Max=1.62D-07 LinEq1: Iter= 13 NonCon= 0 RMS=3.88D-09 Max=7.75D-08 Linear equations converged to 1.201D-08 1.201D-07 after 13 iterations. Angle between quadratic step and gradient= 30.17 degrees. ILin= 1 X=0.000D+00 Y=-9.770620550568D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622045049D+02 DE=-1.49D-04 ILin= 3 X=1.414D+00 Y=-9.770621788594D+02 DE=-1.24D-04 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.770620550414D+02 DE= 1.54D-08 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.770617048381D+02 DE= 3.50D-04 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.770608593932D+02 DE= 1.20D-03 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.770589634632D+02 DE= 3.09D-03 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.770548819916D+02 DE= 7.17D-03 Reject polynomial minimum 1.000D+00. ILin= 9 X=1.131D+01 Y=-9.770463110790D+02 DE= 1.57D-02 Reject polynomial minimum 1.000D+00. ILin=10 X=1.600D+01 Y=-9.770285991857D+02 DE= 3.35D-02 Reject polynomial minimum 1.000D+00. ILin=11 X=2.263D+01 Y=-9.769923981132D+02 DE= 6.97D-02 Reject polynomial minimum 1.000D+00. ILin=12 X=3.200D+01 Y=-9.769190163469D+02 DE= 1.43D-01 Reject polynomial minimum 1.000D+00. ILin=13 X=4.525D+01 Y=-9.767713583187D+02 DE= 2.91D-01 Reject polynomial minimum 1.000D+00. ILin=14 X=6.400D+01 Y=-9.764767849062D+02 DE= 5.85D-01 Reject polynomial minimum 1.000D+00. ILin=15 X=9.051D+01 Y=-9.758969070842D+02 DE= 1.17D+00 Reject polynomial minimum 1.000D+00. ILin=16 X=1.280D+02 Y=-9.747839805097D+02 DE= 2.28D+00 Reject polynomial minimum 1.000D+00. The polynomial fit failed. Using point 2. An expanding polynomial of degree 16 produced 1.0000 Iteration 2 EE= -977.062204504948 Delta-E= -0.000149448147 Grad=2.170D-05 QCNR: CnvC1=2.17D-10 CnvC2=2.17D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.15D-07 Max=4.72D-06 LinEq1: Iter= 1 NonCon= 1 RMS=8.28D-08 Max=2.28D-06 LinEq1: Iter= 2 NonCon= 1 RMS=7.03D-08 Max=2.21D-06 LinEq1: Iter= 3 NonCon= 1 RMS=3.59D-08 Max=1.04D-06 LinEq1: Iter= 4 NonCon= 1 RMS=2.38D-08 Max=6.14D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.18D-08 Max=3.71D-07 LinEq1: Iter= 6 NonCon= 1 RMS=5.13D-09 Max=1.22D-07 LinEq1: Iter= 7 NonCon= 1 RMS=2.96D-09 Max=8.57D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.61D-09 Max=6.11D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.04D-09 Max=2.33D-08 LinEq1: Iter= 10 NonCon= 1 RMS=4.57D-10 Max=1.36D-08 LinEq1: Iter= 11 NonCon= 1 RMS=1.53D-10 Max=2.35D-09 LinEq1: Iter= 12 NonCon= 0 RMS=6.68D-11 Max=1.86D-09 Linear equations converged to 2.170D-10 2.170D-09 after 12 iterations. Angle between quadratic step and gradient= 43.70 degrees. ILin= 1 X=0.000D+00 Y=-9.770622045049D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622045052D+02 DE=-2.05D-10 Iteration 3 EE= -977.062204505153 Delta-E= -0.000000000205 Grad=3.465D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062204505 a.u. after 3 cycles Convg = 0.3465D-06 43 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 07:24:19 2008, MaxMem= 62914560 cpu: 1386.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13223. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 07:24:37 2008, MaxMem= 62914560 cpu: 17.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 07:24:37 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 07:26:19 2008, MaxMem= 62914560 cpu: 101.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.02125821D+00-1.45216036D-01 3.47824815D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000279 -0.000008649 -0.000010310 2 6 -0.000002818 0.000007164 0.000005041 3 6 0.000003480 -0.000026100 -0.000026676 4 6 0.000011044 0.000011398 -0.000006477 5 6 -0.000033631 0.000025624 0.000009368 6 7 0.000052783 -0.000062062 -0.000016733 7 1 0.000000431 -0.000004201 -0.000011429 8 1 0.000000053 -0.000005368 0.000013155 9 1 0.000000688 -0.000009917 0.000003486 10 1 0.000002182 0.000004442 -0.000011879 11 1 -0.000001010 0.000008748 -0.000005957 12 47 -0.000027736 0.000103963 0.000103961 13 47 -0.000068376 0.000135844 -0.000055795 14 47 0.000155882 -0.000198775 -0.000072176 15 47 -0.000041511 -0.000039633 -0.000013926 16 47 -0.000051742 0.000057523 0.000096347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198775 RMS 0.000055509 Leave Link 716 at Sat May 31 07:26:20 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152107 RMS 0.000037924 Search for a local minimum. Step number 32 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 17 16 18 19 20 21 23 22 24 26 25 28 27 29 30 31 32 Trust test= 1.19D+00 RLast= 4.36D-02 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00047 0.00206 0.00294 0.00784 0.01430 Eigenvalues --- 0.01927 0.01997 0.02017 0.02041 0.02051 Eigenvalues --- 0.02088 0.02163 0.02197 0.02299 0.02433 Eigenvalues --- 0.03425 0.06294 0.06750 0.07648 0.10118 Eigenvalues --- 0.10402 0.15998 0.16000 0.16002 0.16004 Eigenvalues --- 0.16022 0.17822 0.22005 0.22027 0.23490 Eigenvalues --- 0.24969 0.35271 0.35365 0.35387 0.35399 Eigenvalues --- 0.35459 0.41144 0.41916 0.44528 0.45254 Eigenvalues --- 0.50268 0.515081000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.29255522D-06. Quartic linear search produced a step of 0.36760. Iteration 1 RMS(Cart)= 0.00437800 RMS(Int)= 0.00001469 Iteration 2 RMS(Cart)= 0.00001171 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65104 0.00000 0.00000 -0.00002 -0.00002 2.65102 R2 2.57769 -0.00001 -0.00001 0.00004 0.00003 2.57772 R3 2.05029 0.00000 0.00000 0.00000 0.00000 2.05029 R4 2.66011 0.00002 0.00001 0.00004 0.00005 2.66016 R5 2.05033 0.00000 0.00000 0.00000 -0.00001 2.05033 R6 2.66028 -0.00002 -0.00001 -0.00004 -0.00005 2.66023 R7 2.05222 0.00000 0.00000 0.00000 0.00001 2.05222 R8 2.65122 0.00001 0.00001 0.00005 0.00007 2.65129 R9 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R10 2.57729 -0.00003 0.00000 -0.00009 -0.00009 2.57720 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 4.23701 0.00004 0.00008 0.00037 0.00045 4.23746 R13 5.11079 0.00008 -0.00015 -0.00037 -0.00052 5.11027 R14 5.38656 -0.00005 -0.00021 0.00075 0.00054 5.38710 R15 5.18378 0.00008 0.00066 0.00133 0.00200 5.18578 R16 9.92692 0.00003 0.00517 0.00877 0.01392 9.94084 R17 5.36432 0.00000 0.00044 0.00202 0.00246 5.36679 R18 5.36964 0.00007 0.00076 0.00010 0.00087 5.37051 R19 5.03751 0.00004 -0.00009 -0.00079 -0.00088 5.03663 A1 2.13164 0.00000 0.00000 -0.00002 -0.00002 2.13162 A2 2.11197 0.00000 0.00002 0.00003 0.00005 2.11202 A3 2.03957 0.00000 -0.00002 -0.00001 -0.00003 2.03954 A4 2.07642 0.00000 -0.00001 -0.00002 -0.00003 2.07639 A5 2.08957 0.00000 0.00001 0.00004 0.00004 2.08961 A6 2.11720 0.00000 0.00000 -0.00001 -0.00002 2.11718 A7 2.07579 0.00000 0.00001 0.00002 0.00004 2.07582 A8 2.10363 0.00000 -0.00001 -0.00002 -0.00002 2.10361 A9 2.10377 0.00000 -0.00001 -0.00001 -0.00001 2.10375 A10 2.07660 0.00000 -0.00001 -0.00001 -0.00002 2.07658 A11 2.11689 0.00000 -0.00001 -0.00002 -0.00003 2.11686 A12 2.08970 0.00001 0.00002 0.00003 0.00005 2.08974 A13 2.13142 0.00001 -0.00001 -0.00001 -0.00002 2.13140 A14 2.11200 0.00000 0.00001 0.00001 0.00001 2.11201 A15 2.03976 0.00000 0.00000 0.00000 0.00001 2.03977 A16 2.07451 0.00000 0.00001 0.00004 0.00006 2.07456 A17 2.09640 0.00002 0.00018 -0.00072 -0.00053 2.09587 A18 2.11206 -0.00003 -0.00021 0.00067 0.00046 2.11252 A19 2.74525 0.00002 0.00057 0.00121 0.00178 2.74703 A20 2.50597 -0.00004 -0.00071 -0.00145 -0.00217 2.50380 A21 1.33194 0.00004 -0.00179 0.00051 -0.00128 1.33067 A22 2.40648 0.00015 -0.00236 0.00386 0.00149 2.40798 A23 2.58016 -0.00015 -0.00096 -0.00302 -0.00399 2.57616 A24 1.35832 -0.00002 -0.00094 -0.00217 -0.00312 1.35520 A25 2.41505 0.00008 0.00111 -0.00163 -0.00052 2.41453 A26 2.62122 -0.00015 -0.00214 -0.00483 -0.00696 2.61426 D1 -0.00046 0.00000 0.00002 -0.00003 -0.00001 -0.00048 D2 3.13952 0.00000 -0.00008 -0.00012 -0.00020 3.13931 D3 -3.13954 0.00000 0.00008 -0.00002 0.00006 -3.13948 D4 0.00044 0.00000 -0.00003 -0.00011 -0.00014 0.00031 D5 -0.00023 0.00000 -0.00001 0.00005 0.00004 -0.00020 D6 -3.11960 0.00001 0.00030 0.00056 0.00087 -3.11873 D7 3.13894 0.00000 -0.00007 0.00004 -0.00003 3.13891 D8 0.01958 0.00001 0.00025 0.00055 0.00080 0.02038 D9 0.00059 0.00000 -0.00004 -0.00002 -0.00006 0.00053 D10 3.14078 0.00000 -0.00005 -0.00003 -0.00008 3.14070 D11 -3.13937 0.00000 0.00007 0.00007 0.00014 -3.13923 D12 0.00082 0.00000 0.00006 0.00006 0.00012 0.00094 D13 -0.00005 0.00000 0.00004 0.00006 0.00010 0.00006 D14 3.13973 0.00000 0.00000 0.00007 0.00007 3.13980 D15 -3.14024 0.00000 0.00005 0.00007 0.00012 -3.14011 D16 -0.00046 0.00000 0.00002 0.00008 0.00009 -0.00037 D17 -0.00067 0.00000 -0.00004 -0.00005 -0.00008 -0.00075 D18 3.13845 0.00000 -0.00007 -0.00006 -0.00013 3.13833 D19 -3.14047 0.00000 0.00000 -0.00005 -0.00005 -3.14053 D20 -0.00135 0.00000 -0.00003 -0.00007 -0.00010 -0.00145 D21 0.00081 0.00000 0.00002 -0.00001 0.00001 0.00082 D22 3.11997 -0.00001 -0.00029 -0.00055 -0.00084 3.11913 D23 -3.13841 0.00000 0.00005 0.00000 0.00005 -3.13836 D24 -0.01925 0.00000 -0.00026 -0.00054 -0.00080 -0.02005 D25 1.32042 0.00001 0.00786 -0.00429 0.00357 1.32398 D26 -1.77971 -0.00003 0.00419 -0.00435 -0.00017 -1.77988 D27 -1.79847 0.00001 0.00818 -0.00376 0.00443 -1.79404 D28 1.38459 -0.00002 0.00451 -0.00382 0.00069 1.38528 D29 2.88710 0.00003 -0.00249 0.00272 0.00023 2.88733 D30 -0.86530 0.00001 0.00476 0.00506 0.00984 -0.85546 D31 1.40230 0.00000 0.00399 -0.00157 0.00242 1.40472 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.019236 0.001800 NO RMS Displacement 0.004383 0.001200 NO Predicted change in Energy=-1.301086D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 07:26:23 2008, MaxMem= 62914560 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.539634 1.468976 0.520299 2 6 0 5.901108 1.301244 0.814013 3 6 0 6.586690 0.201458 0.264411 4 6 0 5.884084 -0.694773 -0.563132 5 6 0 4.523171 -0.463821 -0.814120 6 7 0 3.858072 0.600974 -0.281404 7 1 0 7.641026 0.047680 0.474413 8 1 0 3.979579 2.305727 0.924452 9 1 0 6.405348 2.016871 1.454964 10 1 0 6.375086 -1.553972 -1.008006 11 1 0 3.950749 -1.131657 -1.449283 12 47 0 1.692762 0.959277 -0.741040 13 47 0 -0.451980 2.110290 -1.919241 14 47 0 -0.955701 0.141011 -0.075652 15 47 0 -2.404330 -2.284640 0.212763 16 47 0 -2.308410 -0.631623 2.301299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402860 0.000000 3 C 2.421264 1.407698 0.000000 4 C 2.768245 2.425057 1.407733 0.000000 5 C 2.348755 2.768570 2.421556 1.403003 0.000000 6 N 1.364068 2.421635 2.811207 2.421375 1.363793 7 H 3.411865 2.171190 1.085989 2.171309 3.412180 8 H 1.084966 2.171050 3.414766 3.852667 3.314893 9 H 2.157470 1.084987 2.178537 3.420152 3.852942 10 H 3.852638 3.420039 2.178384 1.084997 2.157687 11 H 3.315016 3.852975 3.414985 2.171155 1.084944 12 Ag 3.155225 4.499479 5.053291 4.509402 3.168874 13 Ag 5.592749 6.963258 7.612808 7.060673 5.709594 14 Ag 5.684835 7.010954 7.550295 6.907881 5.561402 15 Ag 7.899547 9.066442 9.328547 8.475110 7.236031 16 Ag 7.381069 8.564122 9.163282 8.679050 7.510292 6 7 8 9 10 6 N 0.000000 7 H 3.897196 0.000000 8 H 2.091658 4.325217 0.000000 9 H 3.392396 2.523112 2.499847 0.000000 10 H 3.392212 2.522986 4.936610 4.337978 0.000000 11 H 2.091540 4.325458 4.177446 4.936895 2.500097 12 Ag 2.242367 6.139233 3.133101 5.305601 5.320888 13 Ag 4.851503 8.687962 5.269108 7.643096 7.801666 14 Ag 4.840073 8.614812 5.481167 7.748978 7.581733 15 Ag 6.912933 10.315879 7.895078 9.882129 8.893947 16 Ag 6.798172 10.138552 7.075488 9.146604 9.338379 11 12 13 14 15 11 H 0.000000 12 Ag 3.157865 0.000000 13 Ag 5.487722 2.704238 0.000000 14 Ag 5.251646 2.850729 2.744196 0.000000 15 Ag 6.669242 5.312146 5.260468 2.839981 0.000000 16 Ag 7.313957 5.272207 5.364455 2.841950 2.665267 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2853825 0.1048543 0.0890252 Leave Link 202 at Sat May 31 07:26:25 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.2811917090 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 07:26:26 2008, MaxMem= 62914560 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= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13223. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 07:26:37 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 07:26:37 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 07:26:38 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062192315139 Grad=3.029D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.09D-05 Max=1.10D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.93D-06 Max=2.18D-04 LinEq1: Iter= 2 NonCon= 1 RMS=3.08D-06 Max=8.38D-05 LinEq1: Iter= 3 NonCon= 1 RMS=1.52D-06 Max=3.00D-05 LinEq1: Iter= 4 NonCon= 1 RMS=1.04D-06 Max=3.06D-05 LinEq1: Iter= 5 NonCon= 1 RMS=7.58D-07 Max=1.50D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.59D-07 Max=1.17D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.07D-07 Max=6.59D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.35D-07 Max=3.60D-06 LinEq1: Iter= 9 NonCon= 1 RMS=6.20D-08 Max=1.47D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.37D-08 Max=8.55D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=1.66D-07 LinEq1: Iter= 12 NonCon= 0 RMS=4.70D-09 Max=1.04D-07 Linear equations converged to 1.201D-08 1.201D-07 after 12 iterations. Angle between quadratic step and gradient= 31.65 degrees. ILin= 1 X=0.000D+00 Y=-9.770621923151D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622066106D+02 DE=-1.43D-05 ILin= 3 X=1.414D+00 Y=-9.770622041580D+02 DE=-1.18D-05 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.770621923155D+02 DE=-3.43D-10 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.770621588199D+02 DE= 3.35D-05 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.770620779549D+02 DE= 1.14D-04 An expanding polynomial of degree 6 produced 1.0000 Iteration 2 EE= -977.062206610612 Delta-E= -0.000014295473 Grad=1.601D-05 QCNR: CnvC1=1.60D-10 CnvC2=1.60D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.11D-08 Max=6.63D-07 LinEq1: Iter= 1 NonCon= 1 RMS=2.05D-08 Max=4.91D-07 LinEq1: Iter= 2 NonCon= 1 RMS=8.12D-09 Max=2.65D-07 LinEq1: Iter= 3 NonCon= 1 RMS=4.22D-09 Max=1.23D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.25D-09 Max=8.38D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.62D-09 Max=5.76D-08 LinEq1: Iter= 6 NonCon= 1 RMS=7.53D-10 Max=2.49D-08 LinEq1: Iter= 7 NonCon= 1 RMS=4.70D-10 Max=1.36D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.49D-10 Max=8.85D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.38D-10 Max=2.65D-09 LinEq1: Iter= 10 NonCon= 0 RMS=5.42D-11 Max=1.40D-09 Linear equations converged to 1.601D-10 1.601D-09 after 10 iterations. Angle between quadratic step and gradient= 44.96 degrees. ILin= 1 X=0.000D+00 Y=-9.770622066106D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622066106D+02 DE=-2.98D-11 Iteration 3 EE= -977.062206610643 Delta-E= -0.000000000030 Grad=1.569D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062206611 a.u. after 3 cycles Convg = 0.1569D-06 30 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 07:42:24 2008, MaxMem= 62914560 cpu: 941.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13223. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 07:42:42 2008, MaxMem= 62914560 cpu: 17.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 07:42:43 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 07:44:25 2008, MaxMem= 62914560 cpu: 101.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.02265805D+00-1.43063366D-01 3.50693585D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014331 -0.000020559 -0.000012702 2 6 0.000002458 0.000000652 -0.000011156 3 6 0.000010978 -0.000008858 -0.000007963 4 6 -0.000012212 0.000010127 -0.000012238 5 6 -0.000013877 0.000001827 0.000002616 6 7 0.000012641 0.000005160 -0.000019067 7 1 -0.000001886 -0.000004133 -0.000010074 8 1 0.000005055 -0.000003612 0.000016695 9 1 -0.000001060 -0.000011935 0.000011207 10 1 -0.000001988 0.000004459 -0.000016835 11 1 -0.000002558 0.000006224 -0.000005349 12 47 -0.000006989 0.000040302 0.000117000 13 47 -0.000096562 0.000088180 -0.000019860 14 47 0.000141427 -0.000177912 -0.000071012 15 47 -0.000016542 -0.000023469 -0.000069798 16 47 -0.000033217 0.000093547 0.000108536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177912 RMS 0.000050065 Leave Link 716 at Sat May 31 07:44:25 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000149571 RMS 0.000036664 Search for a local minimum. Step number 33 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 17 18 19 20 21 23 22 24 26 25 28 27 29 30 31 32 33 Trust test= 1.62D+00 RLast= 2.08D-02 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00047 0.00181 0.00305 0.00669 0.01389 Eigenvalues --- 0.01620 0.01943 0.01999 0.02017 0.02045 Eigenvalues --- 0.02067 0.02090 0.02196 0.02233 0.02378 Eigenvalues --- 0.02861 0.06270 0.06722 0.07505 0.09861 Eigenvalues --- 0.10352 0.15998 0.16001 0.16001 0.16006 Eigenvalues --- 0.16041 0.17838 0.22012 0.22030 0.23503 Eigenvalues --- 0.26043 0.35273 0.35365 0.35387 0.35399 Eigenvalues --- 0.35459 0.41153 0.41916 0.44554 0.45278 Eigenvalues --- 0.50259 0.515161000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.11689716D-06. Quartic linear search produced a step of 1.55970. Iteration 1 RMS(Cart)= 0.00608827 RMS(Int)= 0.00003639 Iteration 2 RMS(Cart)= 0.00002255 RMS(Int)= 0.00001910 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65102 0.00000 -0.00002 -0.00001 -0.00004 2.65098 R2 2.57772 -0.00001 0.00004 0.00005 0.00009 2.57781 R3 2.05029 0.00000 0.00000 0.00000 0.00000 2.05029 R4 2.66016 0.00000 0.00008 0.00000 0.00008 2.66024 R5 2.05033 0.00000 -0.00001 0.00001 0.00000 2.05033 R6 2.66023 -0.00001 -0.00008 0.00001 -0.00007 2.66016 R7 2.05222 0.00000 0.00001 -0.00001 0.00001 2.05223 R8 2.65129 -0.00001 0.00010 -0.00002 0.00009 2.65138 R9 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R10 2.57720 -0.00001 -0.00015 -0.00003 -0.00018 2.57702 R11 2.05025 0.00000 -0.00001 0.00000 -0.00001 2.05024 R12 4.23746 0.00001 0.00070 -0.00018 0.00052 4.23798 R13 5.11027 0.00010 -0.00081 -0.00001 -0.00084 5.10943 R14 5.38710 -0.00007 0.00084 0.00128 0.00213 5.38923 R15 5.18578 0.00005 0.00312 -0.00114 0.00206 5.18784 R16 9.94084 -0.00002 0.02172 -0.00125 0.02039 9.96124 R17 5.36679 -0.00001 0.00384 -0.00082 0.00309 5.36987 R18 5.37051 0.00004 0.00135 -0.00067 0.00068 5.37119 R19 5.03663 0.00009 -0.00137 0.00104 -0.00033 5.03629 A1 2.13162 0.00000 -0.00004 0.00001 -0.00002 2.13160 A2 2.11202 -0.00001 0.00008 -0.00006 0.00002 2.11205 A3 2.03954 0.00001 -0.00005 0.00005 0.00000 2.03954 A4 2.07639 0.00000 -0.00004 0.00001 -0.00004 2.07635 A5 2.08961 0.00000 0.00007 -0.00001 0.00006 2.08967 A6 2.11718 0.00000 -0.00002 0.00000 -0.00003 2.11716 A7 2.07582 -0.00001 0.00006 -0.00003 0.00003 2.07585 A8 2.10361 0.00000 -0.00003 0.00002 -0.00002 2.10359 A9 2.10375 0.00000 -0.00002 0.00001 -0.00001 2.10374 A10 2.07658 0.00000 -0.00003 0.00002 -0.00001 2.07657 A11 2.11686 0.00000 -0.00004 0.00002 -0.00003 2.11683 A12 2.08974 0.00000 0.00008 -0.00004 0.00004 2.08978 A13 2.13140 0.00001 -0.00003 0.00002 -0.00001 2.13139 A14 2.11201 -0.00001 0.00002 0.00001 0.00003 2.11204 A15 2.03977 0.00000 0.00001 -0.00003 -0.00002 2.03975 A16 2.07456 -0.00001 0.00009 -0.00003 0.00005 2.07461 A17 2.09587 0.00006 -0.00083 -0.00082 -0.00165 2.09422 A18 2.11252 -0.00005 0.00072 0.00085 0.00157 2.11409 A19 2.74703 0.00000 0.00278 0.00066 0.00342 2.75046 A20 2.50380 -0.00001 -0.00338 -0.00030 -0.00369 2.50011 A21 1.33067 0.00003 -0.00199 0.00203 0.00004 1.33071 A22 2.40798 0.00013 0.00233 0.00438 0.00669 2.41466 A23 2.57616 -0.00015 -0.00623 -0.00484 -0.01111 2.56505 A24 1.35520 -0.00003 -0.00486 -0.00167 -0.00655 1.34865 A25 2.41453 0.00007 -0.00081 0.00151 0.00068 2.41521 A26 2.61426 -0.00015 -0.01085 -0.00374 -0.01456 2.59970 D1 -0.00048 0.00000 -0.00002 0.00006 0.00004 -0.00044 D2 3.13931 0.00000 -0.00032 0.00020 -0.00012 3.13919 D3 -3.13948 0.00000 0.00009 -0.00007 0.00001 -3.13947 D4 0.00031 0.00000 -0.00021 0.00007 -0.00015 0.00016 D5 -0.00020 0.00000 0.00005 -0.00001 0.00004 -0.00015 D6 -3.11873 0.00000 0.00135 -0.00015 0.00120 -3.11753 D7 3.13891 0.00000 -0.00005 0.00011 0.00007 3.13898 D8 0.02038 0.00000 0.00125 -0.00003 0.00123 0.02160 D9 0.00053 0.00000 -0.00009 -0.00004 -0.00013 0.00040 D10 3.14070 0.00000 -0.00012 0.00000 -0.00013 3.14057 D11 -3.13923 -0.00001 0.00022 -0.00019 0.00003 -3.13920 D12 0.00094 0.00000 0.00018 -0.00015 0.00004 0.00098 D13 0.00006 0.00000 0.00016 -0.00002 0.00014 0.00020 D14 3.13980 0.00000 0.00011 -0.00001 0.00010 3.13990 D15 -3.14011 0.00000 0.00019 -0.00005 0.00014 -3.13997 D16 -0.00037 0.00000 0.00015 -0.00005 0.00009 -0.00027 D17 -0.00075 0.00000 -0.00013 0.00006 -0.00006 -0.00082 D18 3.13833 0.00000 -0.00020 0.00012 -0.00008 3.13825 D19 -3.14053 0.00000 -0.00008 0.00006 -0.00002 -3.14055 D20 -0.00145 0.00000 -0.00015 0.00012 -0.00003 -0.00148 D21 0.00082 0.00000 0.00002 -0.00005 -0.00003 0.00079 D22 3.11913 0.00000 -0.00131 0.00007 -0.00124 3.11788 D23 -3.13836 0.00000 0.00008 -0.00010 -0.00002 -3.13838 D24 -0.02005 0.00000 -0.00125 0.00002 -0.00123 -0.02128 D25 1.32398 0.00000 0.00557 -0.00678 -0.00122 1.32276 D26 -1.77988 -0.00002 -0.00026 -0.00233 -0.00258 -1.78246 D27 -1.79404 0.00000 0.00690 -0.00691 -0.00002 -1.79406 D28 1.38528 -0.00002 0.00107 -0.00246 -0.00137 1.38391 D29 2.88733 0.00003 0.00036 0.00495 0.00532 2.89265 D30 -0.85546 0.00001 0.01534 -0.00084 0.01458 -0.84087 D31 1.40472 0.00000 0.00378 0.00053 0.00431 1.40903 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.025455 0.001800 NO RMS Displacement 0.006092 0.001200 NO Predicted change in Energy=-2.249140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 07:44:28 2008, MaxMem= 62914560 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.537629 1.466269 0.521610 2 6 0 5.898761 1.299131 0.817151 3 6 0 6.586370 0.201499 0.265673 4 6 0 5.886045 -0.693251 -0.565333 5 6 0 4.525279 -0.462968 -0.817989 6 7 0 3.858296 0.599684 -0.283595 7 1 0 7.640541 0.048275 0.476923 8 1 0 3.976020 2.301342 0.927077 9 1 0 6.401281 2.013572 1.460767 10 1 0 6.378670 -1.550782 -1.011628 11 1 0 3.954559 -1.129654 -1.455880 12 47 0 1.693798 0.961334 -0.745774 13 47 0 -0.453283 2.112457 -1.918575 14 47 0 -0.953519 0.133724 -0.082555 15 47 0 -2.406136 -2.288944 0.226233 16 47 0 -2.307425 -0.618666 2.300632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402840 0.000000 3 C 2.421257 1.407739 0.000000 4 C 2.768248 2.425079 1.407695 0.000000 5 C 2.348751 2.768597 2.421557 1.403050 0.000000 6 N 1.364118 2.421645 2.811163 2.421327 1.363698 7 H 3.411856 2.171219 1.085992 2.171270 3.412187 8 H 1.084968 2.171047 3.414780 3.852671 3.314868 9 H 2.157488 1.084986 2.178558 3.420152 3.852968 10 H 3.852641 3.420051 2.178331 1.084997 2.157752 11 H 3.315005 3.852998 3.414989 2.171212 1.084942 12 Ag 3.154140 4.498728 5.053477 4.510559 3.170352 13 Ag 5.592966 6.963775 7.614421 7.063309 5.712283 14 Ag 5.682729 7.008666 7.548231 6.906273 5.560049 15 Ag 7.899668 9.066134 9.331079 8.481337 7.243556 16 Ag 7.373374 8.556878 9.160422 8.680569 7.512383 6 7 8 9 10 6 N 0.000000 7 H 3.897155 0.000000 8 H 2.091704 4.325235 0.000000 9 H 3.392440 2.523114 2.499905 0.000000 10 H 3.392171 2.522912 4.936614 4.337956 0.000000 11 H 2.091442 4.325472 4.177401 4.936918 2.500205 12 Ag 2.242643 6.139414 3.130909 5.304378 5.322539 13 Ag 4.852974 8.689605 5.268030 7.642956 7.804963 14 Ag 4.838502 8.612676 5.478894 7.746532 7.580352 15 Ag 6.917167 10.318001 7.892644 9.879591 8.902247 16 Ag 6.795493 10.135717 7.063624 9.136499 9.342813 11 12 13 14 15 11 H 0.000000 12 Ag 3.160304 0.000000 13 Ag 5.491306 2.703795 0.000000 14 Ag 5.250846 2.851857 2.745285 0.000000 15 Ag 6.680711 5.321519 5.271259 2.841613 0.000000 16 Ag 7.320174 5.271317 5.357106 2.842311 2.665090 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2851752 0.1048114 0.0889887 Leave Link 202 at Sat May 31 07:44:30 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.1036024688 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 07:44:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13223. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 07:44:42 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 07:44:44 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 07:44:45 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062181110466 Grad=4.302D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=5.93D-05 Max=1.40D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.59D-06 Max=3.85D-04 LinEq1: Iter= 2 NonCon= 1 RMS=5.13D-06 Max=1.33D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.66D-06 Max=8.75D-05 LinEq1: Iter= 4 NonCon= 1 RMS=1.42D-06 Max=4.31D-05 LinEq1: Iter= 5 NonCon= 1 RMS=8.68D-07 Max=2.49D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.79D-07 Max=9.68D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.97D-07 Max=7.86D-06 LinEq1: Iter= 8 NonCon= 1 RMS=2.13D-07 Max=5.78D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.03D-07 Max=2.88D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.60D-08 Max=9.84D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.64D-08 Max=1.86D-07 LinEq1: Iter= 12 NonCon= 1 RMS=7.28D-09 Max=1.72D-07 LinEq1: Iter= 13 NonCon= 0 RMS=3.01D-09 Max=5.23D-08 Linear equations converged to 1.201D-08 1.201D-07 after 13 iterations. Angle between quadratic step and gradient= 34.45 degrees. ILin= 1 X=0.000D+00 Y=-9.770621811105D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622095916D+02 DE=-2.85D-05 ILin= 3 X=1.414D+00 Y=-9.770622047056D+02 DE=-2.36D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.062209591620 Delta-E= -0.000028481154 Grad=1.392D-05 QCNR: CnvC1=1.39D-10 CnvC2=1.39D-09 LinEq1: Iter= 0 NonCon= 1 RMS=6.26D-08 Max=1.09D-06 LinEq1: Iter= 1 NonCon= 1 RMS=2.76D-08 Max=5.84D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.79D-08 Max=4.73D-07 LinEq1: Iter= 3 NonCon= 1 RMS=9.29D-09 Max=2.51D-07 LinEq1: Iter= 4 NonCon= 1 RMS=7.14D-09 Max=1.67D-07 LinEq1: Iter= 5 NonCon= 1 RMS=2.98D-09 Max=1.01D-07 LinEq1: Iter= 6 NonCon= 1 RMS=1.30D-09 Max=3.90D-08 LinEq1: Iter= 7 NonCon= 1 RMS=7.75D-10 Max=2.53D-08 LinEq1: Iter= 8 NonCon= 1 RMS=4.01D-10 Max=1.41D-08 LinEq1: Iter= 9 NonCon= 1 RMS=2.61D-10 Max=5.45D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-10 Max=2.77D-09 LinEq1: Iter= 11 NonCon= 0 RMS=4.18D-11 Max=7.85D-10 Linear equations converged to 1.392D-10 1.392D-09 after 11 iterations. Angle between quadratic step and gradient= 54.71 degrees. ILin= 1 X=0.000D+00 Y=-9.770622095916D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622095917D+02 DE=-3.16D-11 Iteration 3 EE= -977.062209591652 Delta-E= -0.000000000032 Grad=1.842D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062209592 a.u. after 3 cycles Convg = 0.1842D-06 29 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 07:59:42 2008, MaxMem= 62914560 cpu: 893.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13223. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 08:00:01 2008, MaxMem= 62914560 cpu: 17.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 08:00:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 08:01:44 2008, MaxMem= 62914560 cpu: 101.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.02084073D+00-1.38274470D-01 3.56665240D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043617 -0.000052438 -0.000013565 2 6 0.000012127 -0.000010810 -0.000027732 3 6 0.000014905 0.000013445 0.000015456 4 6 -0.000035099 0.000006513 -0.000021083 5 6 -0.000009596 -0.000040377 -0.000020703 6 7 -0.000028589 0.000142653 0.000006131 7 1 -0.000004068 -0.000004075 -0.000007784 8 1 0.000009399 -0.000001187 0.000016200 9 1 -0.000002888 -0.000012478 0.000016001 10 1 -0.000007160 0.000004261 -0.000021300 11 1 -0.000002334 0.000004219 -0.000007078 12 47 -0.000011234 -0.000080495 0.000136817 13 47 -0.000123382 0.000036535 0.000001010 14 47 0.000132418 -0.000123715 -0.000054446 15 47 0.000020924 0.000006436 -0.000116180 16 47 -0.000009041 0.000111513 0.000098255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142653 RMS 0.000055318 Leave Link 716 at Sat May 31 08:01:45 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161517 RMS 0.000042305 Search for a local minimum. Step number 34 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 17 19 20 21 23 22 24 26 25 28 27 29 30 31 32 33 34 Trust test= 1.33D+00 RLast= 3.41D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00044 0.00145 0.00301 0.00544 0.01207 Eigenvalues --- 0.01497 0.01949 0.01999 0.02017 0.02045 Eigenvalues --- 0.02065 0.02090 0.02197 0.02230 0.02340 Eigenvalues --- 0.02739 0.06315 0.06703 0.07464 0.09659 Eigenvalues --- 0.10402 0.15998 0.16001 0.16001 0.16007 Eigenvalues --- 0.16043 0.17923 0.22012 0.22028 0.23502 Eigenvalues --- 0.27882 0.35274 0.35365 0.35387 0.35399 Eigenvalues --- 0.35459 0.41148 0.41919 0.44610 0.45310 Eigenvalues --- 0.50272 0.515551000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.29822307D-06. Quartic linear search produced a step of 0.44631. Iteration 1 RMS(Cart)= 0.00288284 RMS(Int)= 0.00001297 Iteration 2 RMS(Cart)= 0.00000716 RMS(Int)= 0.00001021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65098 0.00000 -0.00002 0.00000 -0.00002 2.65097 R2 2.57781 -0.00001 0.00004 0.00000 0.00004 2.57785 R3 2.05029 0.00000 0.00000 0.00000 0.00000 2.05029 R4 2.66024 -0.00002 0.00003 -0.00001 0.00002 2.66026 R5 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R6 2.66016 0.00001 -0.00003 0.00001 -0.00002 2.66014 R7 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R8 2.65138 -0.00003 0.00004 -0.00001 0.00002 2.65140 R9 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R10 2.57702 0.00002 -0.00008 0.00002 -0.00006 2.57695 R11 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R12 4.23798 -0.00002 0.00023 -0.00008 0.00016 4.23814 R13 5.10943 0.00011 -0.00037 0.00066 0.00028 5.10971 R14 5.38923 -0.00011 0.00095 -0.00048 0.00048 5.38971 R15 5.18784 0.00002 0.00092 -0.00051 0.00045 5.18829 R16 9.96124 -0.00007 0.00910 -0.00378 0.00528 9.96651 R17 5.36987 -0.00003 0.00138 -0.00075 0.00066 5.37053 R18 5.37119 0.00000 0.00030 -0.00022 0.00009 5.37128 R19 5.03629 0.00012 -0.00015 0.00075 0.00059 5.03688 A1 2.13160 0.00001 -0.00001 0.00001 0.00000 2.13160 A2 2.11205 -0.00001 0.00001 -0.00003 -0.00002 2.11203 A3 2.03954 0.00001 0.00000 0.00002 0.00002 2.03956 A4 2.07635 0.00001 -0.00002 0.00001 0.00000 2.07635 A5 2.08967 -0.00001 0.00003 -0.00002 0.00001 2.08968 A6 2.11716 0.00000 -0.00001 0.00001 0.00000 2.11715 A7 2.07585 -0.00001 0.00001 -0.00002 -0.00001 2.07584 A8 2.10359 0.00000 -0.00001 0.00001 0.00000 2.10359 A9 2.10374 0.00001 0.00000 0.00001 0.00001 2.10375 A10 2.07657 0.00001 0.00000 0.00001 0.00001 2.07658 A11 2.11683 0.00000 -0.00001 0.00001 0.00000 2.11683 A12 2.08978 -0.00001 0.00002 -0.00003 -0.00001 2.08977 A13 2.13139 0.00001 0.00000 0.00001 0.00000 2.13139 A14 2.11204 -0.00001 0.00001 -0.00001 0.00000 2.11204 A15 2.03975 0.00000 -0.00001 0.00000 0.00000 2.03975 A16 2.07461 -0.00002 0.00002 -0.00002 0.00000 2.07461 A17 2.09422 0.00016 -0.00073 0.00016 -0.00057 2.09365 A18 2.11409 -0.00015 0.00070 -0.00013 0.00057 2.11466 A19 2.75046 -0.00004 0.00153 0.00037 0.00189 2.75235 A20 2.50011 0.00004 -0.00165 -0.00024 -0.00189 2.49822 A21 1.33071 0.00001 0.00002 0.00123 0.00125 1.33196 A22 2.41466 0.00008 0.00298 0.00214 0.00512 2.41978 A23 2.56505 -0.00012 -0.00496 -0.00206 -0.00703 2.55802 A24 1.34865 -0.00003 -0.00292 -0.00014 -0.00308 1.34558 A25 2.41521 0.00004 0.00030 0.00186 0.00215 2.41736 A26 2.59970 -0.00012 -0.00650 -0.00200 -0.00849 2.59121 D1 -0.00044 0.00000 0.00002 -0.00002 -0.00001 -0.00044 D2 3.13919 0.00001 -0.00005 0.00006 0.00000 3.13919 D3 -3.13947 -0.00001 0.00001 0.00000 0.00000 -3.13947 D4 0.00016 0.00000 -0.00007 0.00008 0.00001 0.00017 D5 -0.00015 0.00000 0.00002 0.00002 0.00004 -0.00011 D6 -3.11753 -0.00001 0.00054 -0.00032 0.00022 -3.11731 D7 3.13898 0.00000 0.00003 0.00000 0.00003 3.13901 D8 0.02160 -0.00001 0.00055 -0.00033 0.00021 0.02182 D9 0.00040 0.00000 -0.00006 0.00004 -0.00002 0.00037 D10 3.14057 0.00000 -0.00006 0.00004 -0.00002 3.14055 D11 -3.13920 -0.00001 0.00001 -0.00005 -0.00003 -3.13923 D12 0.00098 0.00000 0.00002 -0.00004 -0.00003 0.00095 D13 0.00020 0.00000 0.00006 -0.00005 0.00002 0.00022 D14 3.13990 0.00000 0.00004 -0.00001 0.00003 3.13993 D15 -3.13997 -0.00001 0.00006 -0.00005 0.00002 -3.13996 D16 -0.00027 0.00000 0.00004 -0.00002 0.00003 -0.00025 D17 -0.00082 0.00000 -0.00003 0.00004 0.00001 -0.00080 D18 3.13825 0.00001 -0.00003 0.00008 0.00005 3.13829 D19 -3.14055 0.00000 -0.00001 0.00001 0.00000 -3.14055 D20 -0.00148 0.00000 -0.00002 0.00005 0.00004 -0.00145 D21 0.00079 0.00000 -0.00001 -0.00003 -0.00004 0.00075 D22 3.11788 0.00001 -0.00056 0.00031 -0.00024 3.11764 D23 -3.13838 -0.00001 -0.00001 -0.00006 -0.00007 -3.13845 D24 -0.02128 0.00001 -0.00055 0.00028 -0.00027 -0.02156 D25 1.32276 0.00001 -0.00055 0.00046 -0.00010 1.32266 D26 -1.78246 -0.00001 -0.00115 -0.00068 -0.00183 -1.78429 D27 -1.79406 0.00000 -0.00001 0.00011 0.00010 -1.79396 D28 1.38391 -0.00002 -0.00061 -0.00102 -0.00163 1.38227 D29 2.89265 0.00001 0.00238 -0.00051 0.00187 2.89452 D30 -0.84087 0.00000 0.00651 -0.00111 0.00544 -0.83543 D31 1.40903 0.00001 0.00192 0.00007 0.00200 1.41102 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.012154 0.001800 NO RMS Displacement 0.002882 0.001200 NO Predicted change in Energy=-9.537318D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 08:01:48 2008, MaxMem= 62914560 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.537349 1.465374 0.522124 2 6 0 5.898352 1.298418 0.818314 3 6 0 6.586714 0.201653 0.266023 4 6 0 5.887222 -0.692429 -0.566386 5 6 0 4.526512 -0.462369 -0.819619 6 7 0 3.858826 0.599428 -0.284488 7 1 0 7.640816 0.048595 0.477733 8 1 0 3.975194 2.299790 0.928188 9 1 0 6.400211 2.012319 1.463046 10 1 0 6.380426 -1.549294 -1.013321 11 1 0 3.956416 -1.128588 -1.458556 12 47 0 1.694532 0.962089 -0.747229 13 47 0 -0.455000 2.112044 -1.917025 14 47 0 -0.951380 0.128480 -0.084818 15 47 0 -2.409688 -2.290254 0.231135 16 47 0 -2.309616 -0.612234 2.299616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402830 0.000000 3 C 2.421256 1.407750 0.000000 4 C 2.768236 2.425076 1.407685 0.000000 5 C 2.348741 2.768599 2.421565 1.403063 0.000000 6 N 1.364140 2.421657 2.811167 2.421312 1.363665 7 H 3.411853 2.171229 1.085992 2.171265 3.412198 8 H 1.084969 2.171027 3.414774 3.852660 3.314862 9 H 2.157484 1.084987 2.178568 3.420148 3.852971 10 H 3.852629 3.420050 2.178323 1.084997 2.157759 11 H 3.314998 3.853000 3.414994 2.171224 1.084941 12 Ag 3.153753 4.498460 5.053552 4.510963 3.170873 13 Ag 5.593851 6.964850 7.615841 7.064919 5.713787 14 Ag 5.681708 7.007369 7.546609 6.904511 5.558447 15 Ag 7.902578 9.069007 9.335206 8.486920 7.249560 16 Ag 7.372711 8.556611 9.162020 8.683810 7.515633 6 7 8 9 10 6 N 0.000000 7 H 3.897158 0.000000 8 H 2.091736 4.325226 0.000000 9 H 3.392458 2.523124 2.499884 0.000000 10 H 3.392148 2.522910 4.936603 4.337957 0.000000 11 H 2.091411 4.325480 4.177401 4.936920 2.500210 12 Ag 2.242727 6.139487 3.130157 5.303933 5.323106 13 Ag 4.854099 8.691083 5.268500 7.643869 7.806736 14 Ag 4.837328 8.610962 5.478311 7.745361 7.578418 15 Ag 6.921734 10.321999 7.894372 9.881501 8.908636 16 Ag 6.796720 10.137409 7.061129 9.135054 9.347217 11 12 13 14 15 11 H 0.000000 12 Ag 3.161177 0.000000 13 Ag 5.492948 2.703942 0.000000 14 Ag 5.249175 2.852112 2.745524 0.000000 15 Ag 6.688184 5.327246 5.274052 2.841965 0.000000 16 Ag 7.324865 5.272093 5.351762 2.842357 2.665405 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2853473 0.1047347 0.0889593 Leave Link 202 at Sat May 31 08:01:50 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.0030927276 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 08:01:50 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13222. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 08:02:01 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 08:02:02 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 08:02:03 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062205502337 Grad=1.861D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=2.74D-05 Max=5.72D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.88D-06 Max=1.83D-04 LinEq1: Iter= 2 NonCon= 1 RMS=2.26D-06 Max=6.15D-05 LinEq1: Iter= 3 NonCon= 1 RMS=1.16D-06 Max=2.93D-05 LinEq1: Iter= 4 NonCon= 1 RMS=7.86D-07 Max=1.98D-05 LinEq1: Iter= 5 NonCon= 1 RMS=5.27D-07 Max=1.07D-05 LinEq1: Iter= 6 NonCon= 1 RMS=2.99D-07 Max=1.04D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.71D-07 Max=4.03D-06 LinEq1: Iter= 8 NonCon= 1 RMS=9.46D-08 Max=2.66D-06 LinEq1: Iter= 9 NonCon= 1 RMS=4.63D-08 Max=1.44D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.74D-08 Max=5.95D-07 LinEq1: Iter= 11 NonCon= 1 RMS=8.96D-09 Max=1.63D-07 LinEq1: Iter= 12 NonCon= 0 RMS=3.84D-09 Max=8.87D-08 Linear equations converged to 1.201D-08 1.201D-07 after 12 iterations. Angle between quadratic step and gradient= 35.93 degrees. ILin= 1 X=0.000D+00 Y=-9.770622055023D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622110906D+02 DE=-5.59D-06 ILin= 3 X=1.414D+00 Y=-9.770622101319D+02 DE=-4.63D-06 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.062211090638 Delta-E= -0.000005588301 Grad=1.696D-05 QCNR: CnvC1=1.70D-10 CnvC2=1.70D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.49D-08 Max=2.88D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.65D-08 Max=2.70D-07 LinEq1: Iter= 2 NonCon= 1 RMS=4.60D-09 Max=1.40D-07 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-09 Max=2.24D-08 LinEq1: Iter= 4 NonCon= 1 RMS=7.61D-10 Max=2.59D-08 LinEq1: Iter= 5 NonCon= 1 RMS=6.81D-10 Max=2.29D-08 LinEq1: Iter= 6 NonCon= 1 RMS=2.80D-10 Max=6.93D-09 LinEq1: Iter= 7 NonCon= 1 RMS=1.64D-10 Max=4.86D-09 LinEq1: Iter= 8 NonCon= 1 RMS=8.01D-11 Max=2.48D-09 LinEq1: Iter= 9 NonCon= 0 RMS=5.42D-11 Max=1.35D-09 Linear equations converged to 1.696D-10 1.696D-09 after 9 iterations. Angle between quadratic step and gradient= 41.20 degrees. ILin= 1 X=0.000D+00 Y=-9.770622110906D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622110907D+02 DE=-3.18D-11 Iteration 3 EE= -977.062211090670 Delta-E= -0.000000000032 Grad=1.248D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062211091 a.u. after 3 cycles Convg = 0.1248D-06 26 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 08:15:23 2008, MaxMem= 62914560 cpu: 796.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13222. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 08:15:41 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 08:15:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 08:17:24 2008, MaxMem= 62914560 cpu: 101.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.01781376D+00-1.35832090D-01 3.59097334D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053021 -0.000060836 -0.000018019 2 6 0.000016154 -0.000015574 -0.000027098 3 6 0.000012374 0.000019964 0.000018511 4 6 -0.000039204 0.000003637 -0.000022265 5 6 -0.000012902 -0.000055466 -0.000030770 6 7 -0.000036688 0.000194480 0.000024134 7 1 -0.000003761 -0.000004487 -0.000007470 8 1 0.000008484 -0.000001653 0.000015121 9 1 -0.000002518 -0.000012435 0.000015422 10 1 -0.000007503 0.000004486 -0.000021780 11 1 -0.000002086 0.000005750 -0.000009254 12 47 -0.000027983 -0.000120009 0.000128854 13 47 -0.000103343 0.000014947 0.000009810 14 47 0.000111541 -0.000089237 -0.000043204 15 47 0.000033654 0.000024351 -0.000103952 16 47 0.000000760 0.000092082 0.000071960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194480 RMS 0.000055466 Leave Link 716 at Sat May 31 08:17:24 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198694 RMS 0.000043511 Search for a local minimum. Step number 35 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 19 20 21 23 22 24 26 25 28 27 29 30 31 32 33 34 35 Trust test= 1.57D+00 RLast= 1.56D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00041 0.00143 0.00299 0.00571 0.00823 Eigenvalues --- 0.01476 0.01955 0.02000 0.02018 0.02046 Eigenvalues --- 0.02066 0.02090 0.02200 0.02234 0.02386 Eigenvalues --- 0.02832 0.06130 0.06831 0.07328 0.08746 Eigenvalues --- 0.10237 0.15998 0.16000 0.16001 0.16007 Eigenvalues --- 0.16035 0.17964 0.22012 0.22029 0.23510 Eigenvalues --- 0.26890 0.35272 0.35365 0.35388 0.35399 Eigenvalues --- 0.35459 0.41148 0.41920 0.44620 0.45297 Eigenvalues --- 0.50290 0.515791000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.29713790D-06. Quartic linear search produced a step of 1.30177. Iteration 1 RMS(Cart)= 0.00460864 RMS(Int)= 0.00002759 Iteration 2 RMS(Cart)= 0.00002176 RMS(Int)= 0.00000980 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65097 0.00000 -0.00002 0.00002 -0.00001 2.65096 R2 2.57785 -0.00001 0.00005 -0.00004 0.00001 2.57786 R3 2.05029 0.00000 0.00000 0.00000 0.00000 2.05030 R4 2.66026 -0.00002 0.00003 -0.00002 0.00001 2.66027 R5 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R6 2.66014 0.00002 -0.00002 0.00002 -0.00001 2.66013 R7 2.05223 0.00000 0.00000 0.00000 0.00000 2.05222 R8 2.65140 -0.00003 0.00003 -0.00003 0.00000 2.65141 R9 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R10 2.57695 0.00004 -0.00008 0.00005 -0.00003 2.57693 R11 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R12 4.23814 -0.00003 0.00021 -0.00007 0.00014 4.23828 R13 5.10971 0.00009 0.00036 0.00089 0.00125 5.11096 R14 5.38971 -0.00011 0.00063 -0.00147 -0.00083 5.38888 R15 5.18829 0.00001 0.00059 -0.00028 0.00035 5.18864 R16 9.96651 -0.00007 0.00687 -0.00276 0.00407 9.97058 R17 5.37053 -0.00003 0.00086 -0.00105 -0.00015 5.37038 R18 5.37128 -0.00001 0.00011 0.00062 0.00074 5.37201 R19 5.03688 0.00010 0.00077 0.00057 0.00133 5.03822 A1 2.13160 0.00001 0.00000 0.00001 0.00001 2.13161 A2 2.11203 -0.00001 -0.00003 -0.00001 -0.00004 2.11199 A3 2.03956 0.00001 0.00002 0.00001 0.00003 2.03959 A4 2.07635 0.00001 -0.00001 0.00001 0.00001 2.07636 A5 2.08968 -0.00001 0.00001 -0.00003 -0.00002 2.08966 A6 2.11715 0.00000 0.00000 0.00001 0.00001 2.11716 A7 2.07584 -0.00001 -0.00001 -0.00002 -0.00003 2.07582 A8 2.10359 0.00000 0.00000 0.00001 0.00001 2.10360 A9 2.10375 0.00000 0.00001 0.00001 0.00002 2.10377 A10 2.07658 0.00000 0.00001 0.00000 0.00001 2.07659 A11 2.11683 0.00000 0.00000 0.00001 0.00001 2.11684 A12 2.08977 -0.00001 -0.00001 -0.00001 -0.00002 2.08975 A13 2.13139 0.00001 0.00000 0.00001 0.00001 2.13141 A14 2.11204 -0.00001 0.00000 -0.00002 -0.00002 2.11202 A15 2.03975 0.00000 -0.00001 0.00001 0.00000 2.03975 A16 2.07461 -0.00002 0.00000 -0.00002 -0.00002 2.07459 A17 2.09365 0.00020 -0.00075 0.00081 0.00007 2.09372 A18 2.11466 -0.00018 0.00074 -0.00078 -0.00004 2.11462 A19 2.75235 -0.00006 0.00246 -0.00013 0.00232 2.75467 A20 2.49822 0.00006 -0.00246 0.00014 -0.00233 2.49589 A21 1.33196 0.00000 0.00163 -0.00040 0.00123 1.33319 A22 2.41978 0.00005 0.00666 -0.00092 0.00573 2.42551 A23 2.55802 -0.00009 -0.00915 -0.00159 -0.01075 2.54727 A24 1.34558 -0.00002 -0.00401 0.00004 -0.00399 1.34158 A25 2.41736 0.00003 0.00280 0.00316 0.00593 2.42329 A26 2.59121 -0.00009 -0.01105 -0.00157 -0.01263 2.57858 D1 -0.00044 0.00000 -0.00001 0.00004 0.00004 -0.00041 D2 3.13919 0.00001 0.00000 0.00014 0.00015 3.13934 D3 -3.13947 -0.00001 0.00000 -0.00005 -0.00005 -3.13952 D4 0.00017 0.00000 0.00002 0.00004 0.00006 0.00023 D5 -0.00011 0.00000 0.00005 -0.00003 0.00002 -0.00010 D6 -3.11731 -0.00001 0.00029 -0.00048 -0.00019 -3.11750 D7 3.13901 0.00000 0.00004 0.00006 0.00010 3.13911 D8 0.02182 -0.00001 0.00028 -0.00038 -0.00011 0.02171 D9 0.00037 0.00000 -0.00003 -0.00001 -0.00004 0.00034 D10 3.14055 0.00000 -0.00002 0.00005 0.00002 3.14058 D11 -3.13923 -0.00001 -0.00004 -0.00011 -0.00015 -3.13938 D12 0.00095 0.00000 -0.00004 -0.00005 -0.00009 0.00086 D13 0.00022 0.00000 0.00003 -0.00003 -0.00001 0.00021 D14 3.13993 0.00000 0.00004 0.00000 0.00004 3.13997 D15 -3.13996 -0.00001 0.00002 -0.00009 -0.00007 -3.14003 D16 -0.00025 0.00000 0.00003 -0.00006 -0.00003 -0.00027 D17 -0.00080 0.00000 0.00002 0.00005 0.00006 -0.00074 D18 3.13829 0.00001 0.00006 0.00004 0.00010 3.13840 D19 -3.14055 0.00000 0.00000 0.00001 0.00002 -3.14053 D20 -0.00145 0.00000 0.00005 0.00001 0.00006 -0.00139 D21 0.00075 0.00000 -0.00005 -0.00001 -0.00007 0.00068 D22 3.11764 0.00002 -0.00032 0.00046 0.00014 3.11778 D23 -3.13845 0.00000 -0.00009 -0.00001 -0.00010 -3.13855 D24 -0.02156 0.00001 -0.00036 0.00046 0.00011 -0.02145 D25 1.32266 0.00001 -0.00013 0.00328 0.00315 1.32581 D26 -1.78429 -0.00001 -0.00238 -0.00002 -0.00239 -1.78668 D27 -1.79396 0.00000 0.00013 0.00281 0.00294 -1.79103 D28 1.38227 -0.00002 -0.00212 -0.00049 -0.00260 1.37967 D29 2.89452 0.00000 0.00243 -0.00294 -0.00052 2.89400 D30 -0.83543 0.00000 0.00709 0.00032 0.00743 -0.82800 D31 1.41102 0.00002 0.00260 0.00343 0.00603 1.41705 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.020070 0.001800 NO RMS Displacement 0.004610 0.001200 NO Predicted change in Energy=-1.339589D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 08:17:27 2008, MaxMem= 62914560 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.537888 1.464729 0.523353 2 6 0 5.898761 1.297255 0.819834 3 6 0 6.587369 0.201447 0.265941 4 6 0 5.888199 -0.691199 -0.568273 5 6 0 4.527585 -0.460723 -0.821639 6 7 0 3.859683 0.600167 -0.285017 7 1 0 7.641371 0.048005 0.477853 8 1 0 3.975586 2.298432 0.930681 9 1 0 6.400305 2.009989 1.466103 10 1 0 6.381558 -1.547319 -1.016467 11 1 0 3.957739 -1.125913 -1.461871 12 47 0 1.695418 0.963343 -0.747851 13 47 0 -0.458066 2.109347 -1.915782 14 47 0 -0.947552 0.121082 -0.086539 15 47 0 -2.409820 -2.294006 0.238161 16 47 0 -2.319137 -0.601613 2.296249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402827 0.000000 3 C 2.421263 1.407755 0.000000 4 C 2.768215 2.425057 1.407682 0.000000 5 C 2.348717 2.768581 2.421572 1.403063 0.000000 6 N 1.364145 2.421666 2.811192 2.421309 1.363650 7 H 3.411859 2.171236 1.085989 2.171271 3.412206 8 H 1.084971 2.171001 3.414767 3.852642 3.314855 9 H 2.157471 1.084988 2.178579 3.420140 3.852955 10 H 3.852608 3.420042 2.178327 1.084998 2.157745 11 H 3.314983 3.852984 3.414992 2.171214 1.084942 12 Ag 3.153884 4.498580 5.053657 4.511006 3.170895 13 Ag 5.596826 6.967950 7.618277 7.066394 5.714816 14 Ag 5.680440 7.005490 7.543589 6.900678 5.554817 15 Ag 7.904433 9.070171 9.336887 8.489785 7.253391 16 Ag 7.377786 8.562672 9.170219 8.693324 7.524539 6 7 8 9 10 6 N 0.000000 7 H 3.897181 0.000000 8 H 2.091760 4.325212 0.000000 9 H 3.392459 2.523146 2.499827 0.000000 10 H 3.392133 2.522931 4.936586 4.337965 0.000000 11 H 2.091400 4.325478 4.177411 4.936906 2.500173 12 Ag 2.242801 6.139589 3.130351 5.304057 5.323109 13 Ag 4.855922 8.693647 5.272132 7.647500 7.807716 14 Ag 4.835124 8.607757 5.478401 7.744008 7.573914 15 Ag 6.925071 10.323222 7.895788 9.881827 8.911787 16 Ag 6.803310 10.145950 7.063893 9.139927 9.357913 11 12 13 14 15 11 H 0.000000 12 Ag 3.161157 0.000000 13 Ag 5.492930 2.704603 0.000000 14 Ag 5.244846 2.851671 2.745710 0.000000 15 Ag 6.693307 5.332496 5.276204 2.841884 0.000000 16 Ag 7.334680 5.275631 5.343604 2.842748 2.666110 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2856839 0.1046110 0.0889290 Leave Link 202 at Sat May 31 08:17:30 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.8822745731 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 08:17:30 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13224. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 08:17:41 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 08:17:42 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 08:17:43 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062200744082 Grad=2.710D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.12D-05 Max=7.92D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.41D-06 Max=2.54D-04 LinEq1: Iter= 2 NonCon= 1 RMS=3.29D-06 Max=8.55D-05 LinEq1: Iter= 3 NonCon= 1 RMS=1.76D-06 Max=5.13D-05 LinEq1: Iter= 4 NonCon= 1 RMS=1.26D-06 Max=2.98D-05 LinEq1: Iter= 5 NonCon= 1 RMS=7.95D-07 Max=1.81D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.74D-07 Max=1.57D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.41D-07 Max=6.33D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.15D-07 Max=3.19D-06 LinEq1: Iter= 9 NonCon= 1 RMS=5.71D-08 Max=1.47D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.24D-08 Max=6.26D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.32D-08 Max=2.81D-07 LinEq1: Iter= 12 NonCon= 0 RMS=4.37D-09 Max=9.86D-08 Linear equations converged to 1.201D-08 1.201D-07 after 12 iterations. Angle between quadratic step and gradient= 36.05 degrees. ILin= 1 X=0.000D+00 Y=-9.770622007441D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622129065D+02 DE=-1.22D-05 ILin= 3 X=1.414D+00 Y=-9.770622108201D+02 DE=-1.01D-05 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.770622007454D+02 DE=-1.28D-09 An expanding polynomial of degree 4 produced 1.0000 Iteration 2 EE= -977.062212906484 Delta-E= -0.000012162401 Grad=1.630D-05 QCNR: CnvC1=1.63D-10 CnvC2=1.63D-09 LinEq1: Iter= 0 NonCon= 1 RMS=4.55D-08 Max=8.06D-07 LinEq1: Iter= 1 NonCon= 1 RMS=2.29D-08 Max=4.34D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.10D-08 Max=2.61D-07 LinEq1: Iter= 3 NonCon= 1 RMS=3.55D-09 Max=8.04D-08 LinEq1: Iter= 4 NonCon= 1 RMS=2.96D-09 Max=9.79D-08 LinEq1: Iter= 5 NonCon= 1 RMS=2.26D-09 Max=8.68D-08 LinEq1: Iter= 6 NonCon= 1 RMS=7.41D-10 Max=1.58D-08 LinEq1: Iter= 7 NonCon= 1 RMS=3.61D-10 Max=6.29D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.61D-10 Max=3.40D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.01D-10 Max=3.72D-09 LinEq1: Iter= 10 NonCon= 1 RMS=5.57D-11 Max=1.82D-09 LinEq1: Iter= 11 NonCon= 0 RMS=2.50D-11 Max=4.40D-10 Linear equations converged to 1.630D-10 1.630D-09 after 11 iterations. Angle between quadratic step and gradient= 51.10 degrees. ILin= 1 X=0.000D+00 Y=-9.770622129065D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622129065D+02 DE=-3.30D-11 Iteration 3 EE= -977.062212906516 Delta-E= -0.000000000033 Grad=1.486D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062212907 a.u. after 3 cycles Convg = 0.1486D-06 29 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 08:32:40 2008, MaxMem= 62914560 cpu: 892.7 (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= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13224. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 08:32:57 2008, MaxMem= 62914560 cpu: 17.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 08:33:00 2008, MaxMem= 62914560 cpu: 1.5 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 08:34:42 2008, MaxMem= 62914560 cpu: 101.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.01300045D+00-1.32725510D-01 3.61434488D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052689 -0.000062479 -0.000014377 2 6 0.000018877 -0.000018370 -0.000020857 3 6 0.000005324 0.000022478 0.000019950 4 6 -0.000036552 -0.000000633 -0.000022600 5 6 -0.000014564 -0.000062988 -0.000040260 6 7 -0.000038870 0.000222470 0.000034849 7 1 -0.000001986 -0.000004249 -0.000008578 8 1 0.000006441 -0.000002019 0.000010635 9 1 -0.000000205 -0.000010875 0.000010430 10 1 -0.000006600 0.000005308 -0.000021168 11 1 -0.000002449 0.000008383 -0.000012152 12 47 -0.000049571 -0.000130650 0.000098788 13 47 -0.000043689 -0.000019836 0.000032769 14 47 0.000051385 -0.000041544 -0.000018104 15 47 0.000037306 0.000044873 -0.000062808 16 47 0.000022463 0.000050130 0.000013483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222470 RMS 0.000049570 Leave Link 716 at Sat May 31 08:34:42 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000200956 RMS 0.000039710 Search for a local minimum. Step number 36 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 19 20 21 23 22 24 26 25 28 27 29 30 31 32 33 34 35 36 Trust test= 1.36D+00 RLast= 2.27D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00038 0.00156 0.00274 0.00550 0.00610 Eigenvalues --- 0.01475 0.01961 0.02002 0.02018 0.02047 Eigenvalues --- 0.02065 0.02090 0.02200 0.02232 0.02379 Eigenvalues --- 0.02991 0.05479 0.06902 0.07246 0.08548 Eigenvalues --- 0.10208 0.15997 0.15999 0.16001 0.16006 Eigenvalues --- 0.16031 0.17942 0.22009 0.22029 0.23502 Eigenvalues --- 0.24437 0.35272 0.35365 0.35388 0.35399 Eigenvalues --- 0.35459 0.41151 0.41919 0.44582 0.45271 Eigenvalues --- 0.50290 0.515511000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.04896931D-06. Quartic linear search produced a step of 0.55537. Iteration 1 RMS(Cart)= 0.00416350 RMS(Int)= 0.00000788 Iteration 2 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65096 0.00001 0.00000 0.00002 0.00002 2.65098 R2 2.57786 -0.00002 0.00001 -0.00006 -0.00005 2.57781 R3 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R4 2.66027 -0.00002 0.00000 -0.00003 -0.00003 2.66025 R5 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R6 2.66013 0.00002 0.00000 0.00003 0.00002 2.66016 R7 2.05222 0.00000 0.00000 0.00000 -0.00001 2.05222 R8 2.65141 -0.00003 0.00000 -0.00004 -0.00004 2.65136 R9 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R10 2.57693 0.00004 -0.00002 0.00007 0.00006 2.57698 R11 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R12 4.23828 -0.00004 0.00008 -0.00012 -0.00005 4.23823 R13 5.11096 0.00003 0.00069 0.00071 0.00139 5.11235 R14 5.38888 -0.00009 -0.00046 -0.00171 -0.00217 5.38671 R15 5.18864 -0.00001 0.00020 -0.00045 -0.00024 5.18840 R16 9.97058 -0.00006 0.00226 -0.00694 -0.00470 9.96588 R17 5.37038 -0.00003 -0.00008 -0.00097 -0.00104 5.36934 R18 5.37201 -0.00004 0.00041 -0.00010 0.00031 5.37233 R19 5.03822 0.00005 0.00074 0.00037 0.00111 5.03933 A1 2.13161 0.00000 0.00001 0.00001 0.00001 2.13162 A2 2.11199 -0.00001 -0.00002 -0.00001 -0.00004 2.11195 A3 2.03959 0.00000 0.00002 0.00000 0.00002 2.03961 A4 2.07636 0.00001 0.00001 0.00002 0.00002 2.07638 A5 2.08966 -0.00001 -0.00001 -0.00003 -0.00004 2.08962 A6 2.11716 0.00000 0.00001 0.00001 0.00002 2.11718 A7 2.07582 0.00000 -0.00001 -0.00002 -0.00003 2.07578 A8 2.10360 0.00000 0.00001 0.00001 0.00002 2.10362 A9 2.10377 0.00000 0.00001 0.00001 0.00002 2.10378 A10 2.07659 0.00000 0.00001 0.00000 0.00001 2.07660 A11 2.11684 0.00000 0.00001 0.00001 0.00001 2.11685 A12 2.08975 -0.00001 -0.00001 -0.00001 -0.00002 2.08973 A13 2.13141 0.00000 0.00001 0.00001 0.00002 2.13143 A14 2.11202 0.00000 -0.00001 -0.00002 -0.00003 2.11199 A15 2.03975 0.00000 0.00000 0.00001 0.00001 2.03976 A16 2.07459 -0.00001 -0.00001 -0.00002 -0.00004 2.07455 A17 2.09372 0.00020 0.00004 0.00095 0.00098 2.09471 A18 2.11462 -0.00019 -0.00002 -0.00091 -0.00093 2.11369 A19 2.75467 -0.00009 0.00129 -0.00096 0.00033 2.75500 A20 2.49589 0.00008 -0.00129 0.00094 -0.00036 2.49553 A21 1.33319 -0.00001 0.00068 0.00093 0.00160 1.33479 A22 2.42551 0.00001 0.00318 0.00065 0.00382 2.42933 A23 2.54727 -0.00004 -0.00597 0.00165 -0.00432 2.54295 A24 1.34158 -0.00002 -0.00222 0.00165 -0.00058 1.34100 A25 2.42329 0.00000 0.00329 0.00014 0.00341 2.42670 A26 2.57858 -0.00005 -0.00701 0.00194 -0.00508 2.57350 D1 -0.00041 0.00000 0.00002 -0.00004 -0.00002 -0.00042 D2 3.13934 0.00001 0.00008 0.00008 0.00016 3.13950 D3 -3.13952 0.00000 -0.00003 -0.00005 -0.00008 -3.13959 D4 0.00023 0.00000 0.00003 0.00007 0.00010 0.00033 D5 -0.00010 0.00000 0.00001 -0.00001 0.00000 -0.00009 D6 -3.11750 -0.00001 -0.00011 -0.00073 -0.00083 -3.11833 D7 3.13911 0.00000 0.00005 0.00000 0.00006 3.13917 D8 0.02171 -0.00001 -0.00006 -0.00072 -0.00078 0.02093 D9 0.00034 0.00000 -0.00002 0.00008 0.00006 0.00039 D10 3.14058 0.00000 0.00001 0.00006 0.00008 3.14066 D11 -3.13938 0.00000 -0.00008 -0.00004 -0.00012 -3.13950 D12 0.00086 0.00000 -0.00005 -0.00005 -0.00010 0.00076 D13 0.00021 0.00000 -0.00001 -0.00008 -0.00008 0.00013 D14 3.13997 0.00000 0.00002 -0.00006 -0.00004 3.13993 D15 -3.14003 0.00000 -0.00004 -0.00006 -0.00010 -3.14013 D16 -0.00027 0.00000 -0.00001 -0.00004 -0.00006 -0.00033 D17 -0.00074 0.00000 0.00004 0.00003 0.00007 -0.00067 D18 3.13840 0.00000 0.00006 0.00002 0.00008 3.13847 D19 -3.14053 0.00000 0.00001 0.00001 0.00002 -3.14050 D20 -0.00139 0.00000 0.00003 0.00000 0.00003 -0.00136 D21 0.00068 0.00000 -0.00004 0.00001 -0.00003 0.00065 D22 3.11778 0.00002 0.00008 0.00077 0.00085 3.11863 D23 -3.13855 0.00000 -0.00006 0.00002 -0.00004 -3.13859 D24 -0.02145 0.00001 0.00006 0.00078 0.00084 -0.02062 D25 1.32581 0.00001 0.00175 -0.00363 -0.00189 1.32392 D26 -1.78668 0.00000 -0.00133 -0.00477 -0.00609 -1.79277 D27 -1.79103 0.00000 0.00163 -0.00438 -0.00276 -1.79378 D28 1.37967 -0.00001 -0.00144 -0.00552 -0.00696 1.37271 D29 2.89400 0.00000 -0.00029 -0.00184 -0.00214 2.89187 D30 -0.82800 0.00001 0.00413 -0.00396 0.00017 -0.82783 D31 1.41705 0.00001 0.00335 -0.00267 0.00068 1.41774 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.011515 0.001800 NO RMS Displacement 0.004160 0.001200 NO Predicted change in Energy=-7.846539D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 08:34:45 2008, MaxMem= 62914560 cpu: 2.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.540569 1.467578 0.522234 2 6 0 5.901550 1.298802 0.817527 3 6 0 6.588036 0.200959 0.265066 4 6 0 5.886694 -0.692335 -0.566648 5 6 0 4.526132 -0.460494 -0.818922 6 7 0 3.860261 0.602393 -0.283651 7 1 0 7.642041 0.046441 0.476165 8 1 0 3.979896 2.302846 0.928606 9 1 0 6.404729 2.012056 1.461951 10 1 0 6.378350 -1.550016 -1.013729 11 1 0 3.954668 -1.126194 -1.457180 12 47 0 1.695543 0.964981 -0.744707 13 47 0 -0.460333 2.110178 -1.910725 14 47 0 -0.944925 0.116684 -0.086069 15 47 0 -2.412224 -2.295575 0.232068 16 47 0 -2.324101 -0.605284 2.292752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402837 0.000000 3 C 2.421277 1.407742 0.000000 4 C 2.768202 2.425033 1.407694 0.000000 5 C 2.348696 2.768549 2.421570 1.403040 0.000000 6 N 1.364117 2.421661 2.811227 2.421330 1.363682 7 H 3.411874 2.171231 1.085986 2.171289 3.412203 8 H 1.084972 2.170990 3.414764 3.852632 3.314857 9 H 2.157456 1.084990 2.178580 3.420132 3.852923 10 H 3.852596 3.420029 2.178347 1.084999 2.157712 11 H 3.314969 3.852953 3.414981 2.171176 1.084943 12 Ag 3.154666 4.499168 5.053698 4.510449 3.170129 13 Ag 5.598325 6.969594 7.619625 7.067204 5.715349 14 Ag 5.682041 7.006290 7.541611 6.896121 5.550015 15 Ag 7.911185 9.076406 9.340152 8.490015 7.253473 16 Ag 7.386149 8.571066 9.175387 8.694878 7.525236 6 7 8 9 10 6 N 0.000000 7 H 3.897213 0.000000 8 H 2.091751 4.325202 0.000000 9 H 3.392432 2.523164 2.499767 0.000000 10 H 3.392145 2.522970 4.936577 4.337977 0.000000 11 H 2.091434 4.325462 4.177431 4.936875 2.500102 12 Ag 2.242777 6.139633 3.131793 5.304917 5.322242 13 Ag 4.856780 8.695098 5.273950 7.649421 7.808278 14 Ag 4.833711 8.605639 5.482949 7.746368 7.567615 15 Ag 6.928798 10.326319 7.905051 9.889740 8.909660 16 Ag 6.807545 10.151292 7.075202 9.150583 9.357243 11 12 13 14 15 11 H 0.000000 12 Ag 3.159791 0.000000 13 Ag 5.492908 2.705342 0.000000 14 Ag 5.237433 2.850523 2.745581 0.000000 15 Ag 6.690166 5.334704 5.273718 2.841333 0.000000 16 Ag 7.331868 5.277256 5.340092 2.842914 2.666697 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2860768 0.1045295 0.0889108 Leave Link 202 at Sat May 31 08:34:59 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.8564174491 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 08:35:02 2008, MaxMem= 62914560 cpu: 1.5 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13225. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 08:35:14 2008, MaxMem= 62914560 cpu: 11.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 08:35:22 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 08:35:23 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062199895865 Grad=3.224D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.79D-05 Max=1.09D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.47D-06 Max=1.72D-04 LinEq1: Iter= 2 NonCon= 1 RMS=3.56D-06 Max=1.12D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.69D-06 Max=4.92D-05 LinEq1: Iter= 4 NonCon= 1 RMS=1.05D-06 Max=3.15D-05 LinEq1: Iter= 5 NonCon= 1 RMS=8.48D-07 Max=1.78D-05 LinEq1: Iter= 6 NonCon= 1 RMS=4.04D-07 Max=9.26D-06 LinEq1: Iter= 7 NonCon= 1 RMS=1.52D-07 Max=2.76D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.95D-08 Max=1.23D-06 LinEq1: Iter= 9 NonCon= 1 RMS=4.04D-08 Max=1.61D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=2.27D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.70D-09 Max=1.00D-07 Linear equations converged to 1.201D-08 1.201D-07 after 11 iterations. Angle between quadratic step and gradient= 30.68 degrees. ILin= 1 X=0.000D+00 Y=-9.770621998959D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622140553D+02 DE=-1.42D-05 ILin= 3 X=1.414D+00 Y=-9.770622116259D+02 DE=-1.17D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.062214055326 Delta-E= -0.000014159461 Grad=1.241D-05 QCNR: CnvC1=1.24D-10 CnvC2=1.24D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.16D-08 Max=1.94D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.61D-08 Max=3.61D-07 LinEq1: Iter= 2 NonCon= 1 RMS=7.84D-09 Max=3.28D-07 LinEq1: Iter= 3 NonCon= 1 RMS=3.77D-09 Max=1.22D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.21D-09 Max=6.30D-08 LinEq1: Iter= 5 NonCon= 1 RMS=9.53D-10 Max=1.86D-08 LinEq1: Iter= 6 NonCon= 1 RMS=4.10D-10 Max=8.21D-09 LinEq1: Iter= 7 NonCon= 1 RMS=2.00D-10 Max=3.99D-09 LinEq1: Iter= 8 NonCon= 1 RMS=9.47D-11 Max=1.92D-09 LinEq1: Iter= 9 NonCon= 1 RMS=6.19D-11 Max=2.82D-09 LinEq1: Iter= 10 NonCon= 0 RMS=3.49D-11 Max=7.99D-10 Linear equations converged to 1.241D-10 1.241D-09 after 10 iterations. Angle between quadratic step and gradient= 42.02 degrees. ILin= 1 X=0.000D+00 Y=-9.770622140553D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622140553D+02 DE=-2.00D-11 Iteration 3 EE= -977.062214055346 Delta-E= -0.000000000020 Grad=1.363D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062214055 a.u. after 3 cycles Convg = 0.1363D-06 26 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 08:48:42 2008, MaxMem= 62914560 cpu: 796.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13225. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 08:49:00 2008, MaxMem= 62914560 cpu: 17.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 08:49:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 08:50:43 2008, MaxMem= 62914560 cpu: 101.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.00960896D+00-1.33241583D-01 3.59593406D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038625 -0.000045484 -0.000009217 2 6 0.000015941 -0.000017033 -0.000008242 3 6 -0.000000886 0.000018658 0.000011208 4 6 -0.000024585 -0.000003296 -0.000019481 5 6 -0.000013358 -0.000049527 -0.000037888 6 7 -0.000028020 0.000175664 0.000026165 7 1 0.000000130 -0.000004063 -0.000009654 8 1 0.000003573 -0.000003625 0.000007570 9 1 0.000002458 -0.000009054 0.000004350 10 1 -0.000004525 0.000005737 -0.000018661 11 1 -0.000003233 0.000010029 -0.000013069 12 47 -0.000050982 -0.000081807 0.000064314 13 47 0.000014313 -0.000035368 0.000048578 14 47 -0.000009901 -0.000022670 -0.000002912 15 47 0.000032884 0.000055557 -0.000013300 16 47 0.000027567 0.000006282 -0.000029760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175664 RMS 0.000037360 Leave Link 716 at Sat May 31 08:50:44 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000149162 RMS 0.000030431 Search for a local minimum. Step number 37 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 19 20 21 23 22 24 26 25 28 27 29 30 31 32 33 34 35 36 37 Trust test= 1.46D+00 RLast= 1.45D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00037 0.00146 0.00273 0.00438 0.00649 Eigenvalues --- 0.01469 0.01963 0.02003 0.02018 0.02046 Eigenvalues --- 0.02061 0.02091 0.02196 0.02219 0.02291 Eigenvalues --- 0.03292 0.04863 0.06900 0.07408 0.09053 Eigenvalues --- 0.10186 0.15995 0.15998 0.16001 0.16006 Eigenvalues --- 0.16030 0.17952 0.20665 0.22024 0.22041 Eigenvalues --- 0.23539 0.35272 0.35365 0.35388 0.35399 Eigenvalues --- 0.35459 0.41154 0.41916 0.44527 0.45255 Eigenvalues --- 0.50276 0.514861000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.67988492D-07. Quartic linear search produced a step of 0.83466. Iteration 1 RMS(Cart)= 0.00875121 RMS(Int)= 0.00002561 Iteration 2 RMS(Cart)= 0.00002785 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65098 0.00001 0.00002 0.00002 0.00004 2.65102 R2 2.57781 -0.00001 -0.00004 -0.00005 -0.00009 2.57772 R3 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R4 2.66025 -0.00002 -0.00002 -0.00003 -0.00005 2.66020 R5 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R6 2.66016 0.00001 0.00002 0.00003 0.00004 2.66020 R7 2.05222 0.00000 0.00000 0.00000 -0.00001 2.05221 R8 2.65136 -0.00002 -0.00004 -0.00004 -0.00007 2.65129 R9 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R10 2.57698 0.00004 0.00005 0.00007 0.00012 2.57711 R11 2.05024 0.00000 0.00000 0.00000 0.00000 2.05025 R12 4.23823 -0.00003 -0.00004 -0.00017 -0.00021 4.23802 R13 5.11235 -0.00003 0.00116 0.00011 0.00127 5.11363 R14 5.38671 -0.00004 -0.00181 -0.00093 -0.00273 5.38397 R15 5.18840 -0.00002 -0.00020 -0.00064 -0.00084 5.18756 R16 9.96588 -0.00003 -0.00392 -0.00391 -0.00784 9.95804 R17 5.36934 -0.00003 -0.00087 -0.00100 -0.00186 5.36748 R18 5.37233 -0.00005 0.00026 -0.00029 -0.00002 5.37230 R19 5.03933 0.00000 0.00093 -0.00019 0.00073 5.04006 A1 2.13162 0.00000 0.00001 0.00000 0.00001 2.13164 A2 2.11195 0.00000 -0.00003 0.00001 -0.00002 2.11193 A3 2.03961 0.00000 0.00002 -0.00001 0.00001 2.03962 A4 2.07638 0.00000 0.00002 0.00001 0.00003 2.07641 A5 2.08962 0.00000 -0.00004 -0.00002 -0.00005 2.08957 A6 2.11718 0.00000 0.00002 0.00001 0.00002 2.11721 A7 2.07578 0.00000 -0.00003 0.00000 -0.00003 2.07576 A8 2.10362 0.00000 0.00001 0.00000 0.00002 2.10363 A9 2.10378 0.00000 0.00001 0.00000 0.00001 2.10379 A10 2.07660 0.00000 0.00001 -0.00001 0.00000 2.07661 A11 2.11685 0.00000 0.00001 0.00000 0.00001 2.11687 A12 2.08973 0.00000 -0.00002 0.00000 -0.00002 2.08971 A13 2.13143 0.00000 0.00002 0.00000 0.00002 2.13145 A14 2.11199 0.00000 -0.00002 -0.00001 -0.00003 2.11196 A15 2.03976 0.00000 0.00001 0.00000 0.00001 2.03977 A16 2.07455 0.00000 -0.00003 -0.00001 -0.00004 2.07451 A17 2.09471 0.00015 0.00082 0.00075 0.00157 2.09628 A18 2.11369 -0.00014 -0.00078 -0.00073 -0.00151 2.11218 A19 2.75500 -0.00009 0.00028 -0.00149 -0.00121 2.75379 A20 2.49553 0.00008 -0.00030 0.00153 0.00122 2.49675 A21 1.33479 -0.00001 0.00134 -0.00044 0.00089 1.33568 A22 2.42933 0.00000 0.00319 -0.00199 0.00118 2.43051 A23 2.54295 -0.00001 -0.00361 0.00257 -0.00104 2.54191 A24 1.34100 -0.00001 -0.00049 0.00136 0.00087 1.34186 A25 2.42670 -0.00001 0.00285 -0.00054 0.00230 2.42901 A26 2.57350 -0.00003 -0.00424 0.00322 -0.00103 2.57247 D1 -0.00042 0.00000 -0.00001 -0.00001 -0.00003 -0.00045 D2 3.13950 0.00000 0.00013 0.00002 0.00015 3.13965 D3 -3.13959 0.00000 -0.00006 -0.00004 -0.00011 -3.13970 D4 0.00033 0.00000 0.00008 -0.00001 0.00008 0.00041 D5 -0.00009 0.00000 0.00000 -0.00003 -0.00003 -0.00012 D6 -3.11833 -0.00001 -0.00070 -0.00050 -0.00120 -3.11953 D7 3.13917 0.00000 0.00005 0.00000 0.00005 3.13921 D8 0.02093 -0.00001 -0.00065 -0.00047 -0.00112 0.01981 D9 0.00039 0.00000 0.00005 0.00005 0.00010 0.00049 D10 3.14066 0.00000 0.00006 0.00005 0.00012 3.14077 D11 -3.13950 0.00000 -0.00010 0.00001 -0.00009 -3.13959 D12 0.00076 0.00000 -0.00008 0.00001 -0.00007 0.00069 D13 0.00013 0.00000 -0.00007 -0.00004 -0.00011 0.00002 D14 3.13993 0.00000 -0.00003 -0.00003 -0.00006 3.13988 D15 -3.14013 0.00000 -0.00008 -0.00004 -0.00013 -3.14026 D16 -0.00033 0.00000 -0.00005 -0.00003 -0.00008 -0.00041 D17 -0.00067 0.00000 0.00006 -0.00001 0.00005 -0.00062 D18 3.13847 0.00000 0.00006 -0.00003 0.00004 3.13851 D19 -3.14050 0.00000 0.00002 -0.00002 0.00000 -3.14050 D20 -0.00136 0.00000 0.00003 -0.00004 -0.00001 -0.00137 D21 0.00065 0.00000 -0.00002 0.00004 0.00002 0.00067 D22 3.11863 0.00001 0.00071 0.00054 0.00124 3.11987 D23 -3.13859 0.00000 -0.00003 0.00006 0.00003 -3.13856 D24 -0.02062 0.00001 0.00070 0.00056 0.00125 -0.01936 D25 1.32392 0.00001 -0.00158 -0.00576 -0.00734 1.31658 D26 -1.79277 0.00000 -0.00509 -0.00528 -0.01036 -1.80313 D27 -1.79378 0.00000 -0.00230 -0.00625 -0.00855 -1.80234 D28 1.37271 -0.00001 -0.00581 -0.00577 -0.01158 1.36113 D29 2.89187 -0.00001 -0.00178 -0.00102 -0.00280 2.88907 D30 -0.82783 0.00001 0.00014 -0.00260 -0.00247 -0.83029 D31 1.41774 0.00000 0.00057 -0.00065 -0.00008 1.41766 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.028701 0.001800 NO RMS Displacement 0.008744 0.001200 NO Predicted change in Energy=-6.318365D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 08:50:47 2008, MaxMem= 62914560 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.545053 1.473187 0.519174 2 6 0 5.906353 1.302426 0.811941 3 6 0 6.588698 0.200110 0.263337 4 6 0 5.883043 -0.695511 -0.562243 5 6 0 4.522481 -0.461497 -0.812290 6 7 0 3.860565 0.605760 -0.280657 7 1 0 7.642802 0.043923 0.472691 8 1 0 3.987508 2.311864 0.922821 9 1 0 6.412852 2.017559 1.451665 10 1 0 6.371412 -1.556649 -1.006274 11 1 0 3.947789 -1.128930 -1.445825 12 47 0 1.695060 0.967377 -0.738224 13 47 0 -0.461858 2.115528 -1.900969 14 47 0 -0.943580 0.114339 -0.084662 15 47 0 -2.412719 -2.297773 0.216880 16 47 0 -2.328572 -0.618691 2.287372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402858 0.000000 3 C 2.421293 1.407715 0.000000 4 C 2.768200 2.425012 1.407717 0.000000 5 C 2.348682 2.768511 2.421559 1.403002 0.000000 6 N 1.364068 2.421645 2.811261 2.421366 1.363746 7 H 3.411892 2.171216 1.085983 2.171314 3.412188 8 H 1.084973 2.170996 3.414764 3.852632 3.314866 9 H 2.157442 1.084989 2.178570 3.420128 3.852884 10 H 3.852594 3.420014 2.178377 1.085000 2.157668 11 H 3.314959 3.852918 3.414964 2.171123 1.084944 12 Ag 3.155845 4.500029 5.053664 4.509476 3.168829 13 Ag 5.598112 6.969586 7.619933 7.067666 5.715761 14 Ag 5.686490 7.009781 7.540800 6.891061 5.544263 15 Ag 7.919729 9.084189 9.341685 8.484924 7.247627 16 Ag 7.399270 8.583798 9.180678 8.692343 7.521273 6 7 8 9 10 6 N 0.000000 7 H 3.897244 0.000000 8 H 2.091714 4.325199 0.000000 9 H 3.392386 2.523174 2.499717 0.000000 10 H 3.392179 2.523014 4.936577 4.337988 0.000000 11 H 2.091500 4.325437 4.177454 4.936838 2.500020 12 Ag 2.242666 6.139603 3.134013 5.306229 5.320792 13 Ag 4.856764 8.695477 5.273443 7.649274 7.808902 14 Ag 4.833189 8.604740 5.491791 7.752395 7.559806 15 Ag 6.930522 10.327753 7.918966 9.901388 8.899794 16 Ag 6.811716 10.156792 7.095282 9.168463 9.349738 11 12 13 14 15 11 H 0.000000 12 Ag 3.157529 0.000000 13 Ag 5.493510 2.706016 0.000000 14 Ag 5.227233 2.849076 2.745138 0.000000 15 Ag 6.677338 5.333599 5.269570 2.840349 0.000000 16 Ag 7.320506 5.278206 5.338799 2.842900 2.667083 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2864858 0.1044798 0.0889065 Leave Link 202 at Sat May 31 08:50:49 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.9072016617 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 08:50:49 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13224. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 08:51:00 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 08:51:01 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 08:51:02 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062143873130 Grad=7.094D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=8.43D-05 Max=2.64D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.25D-06 Max=2.78D-04 LinEq1: Iter= 2 NonCon= 1 RMS=6.70D-06 Max=2.59D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.04D-06 Max=7.90D-05 LinEq1: Iter= 4 NonCon= 1 RMS=1.54D-06 Max=3.47D-05 LinEq1: Iter= 5 NonCon= 1 RMS=9.88D-07 Max=2.91D-05 LinEq1: Iter= 6 NonCon= 1 RMS=5.89D-07 Max=1.36D-05 LinEq1: Iter= 7 NonCon= 1 RMS=3.20D-07 Max=8.67D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.76D-07 Max=4.86D-06 LinEq1: Iter= 9 NonCon= 1 RMS=7.93D-08 Max=2.28D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.78D-08 Max=6.19D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.35D-08 Max=2.85D-07 LinEq1: Iter= 12 NonCon= 1 RMS=5.48D-09 Max=1.35D-07 LinEq1: Iter= 13 NonCon= 0 RMS=1.97D-09 Max=2.93D-08 Linear equations converged to 1.201D-08 1.201D-07 after 13 iterations. Angle between quadratic step and gradient= 28.67 degrees. ILin= 1 X=0.000D+00 Y=-9.770621438731D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622149085D+02 DE=-7.10D-05 ILin= 3 X=1.414D+00 Y=-9.770622027196D+02 DE=-5.88D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.062214908481 Delta-E= -0.000071035351 Grad=1.213D-05 QCNR: CnvC1=1.21D-10 CnvC2=1.21D-09 LinEq1: Iter= 0 NonCon= 1 RMS=5.48D-08 Max=9.88D-07 LinEq1: Iter= 1 NonCon= 1 RMS=3.78D-08 Max=1.14D-06 LinEq1: Iter= 2 NonCon= 1 RMS=3.05D-08 Max=1.14D-06 LinEq1: Iter= 3 NonCon= 1 RMS=1.38D-08 Max=3.06D-07 LinEq1: Iter= 4 NonCon= 1 RMS=9.11D-09 Max=2.67D-07 LinEq1: Iter= 5 NonCon= 1 RMS=3.88D-09 Max=9.57D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.81D-09 Max=3.91D-08 LinEq1: Iter= 7 NonCon= 1 RMS=9.64D-10 Max=2.67D-08 LinEq1: Iter= 8 NonCon= 1 RMS=5.39D-10 Max=2.29D-08 LinEq1: Iter= 9 NonCon= 1 RMS=3.49D-10 Max=1.15D-08 LinEq1: Iter= 10 NonCon= 1 RMS=1.51D-10 Max=3.59D-09 LinEq1: Iter= 11 NonCon= 1 RMS=5.75D-11 Max=1.65D-09 LinEq1: Iter= 12 NonCon= 0 RMS=1.56D-11 Max=3.35D-10 Linear equations converged to 1.213D-10 1.213D-09 after 12 iterations. Angle between quadratic step and gradient= 53.02 degrees. ILin= 1 X=0.000D+00 Y=-9.770622149085D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622149085D+02 DE=-2.84D-11 Iteration 3 EE= -977.062214908509 Delta-E= -0.000000000028 Grad=1.910D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062214909 a.u. after 3 cycles Convg = 0.1910D-06 30 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 09:06:28 2008, MaxMem= 62914560 cpu: 921.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13224. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 09:06:46 2008, MaxMem= 62914560 cpu: 17.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 09:06:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 09:08:28 2008, MaxMem= 62914560 cpu: 101.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.00758970D+00-1.36280532D-01 3.55124548D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014653 -0.000019452 -0.000000364 2 6 0.000009179 -0.000010810 0.000004193 3 6 -0.000005455 0.000007523 -0.000002053 4 6 -0.000007243 -0.000003632 -0.000013377 5 6 -0.000009920 -0.000020255 -0.000025413 6 7 -0.000006692 0.000078144 0.000002147 7 1 0.000002246 -0.000003429 -0.000011176 8 1 0.000000974 -0.000004955 0.000005544 9 1 0.000004913 -0.000007087 -0.000001149 10 1 -0.000001714 0.000006057 -0.000015897 11 1 -0.000003859 0.000010680 -0.000012282 12 47 -0.000039647 0.000003028 0.000031278 13 47 0.000062756 -0.000030232 0.000048788 14 47 -0.000058908 -0.000021032 0.000010410 15 47 0.000016176 0.000048231 0.000031923 16 47 0.000022540 -0.000032778 -0.000052570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078144 RMS 0.000025442 Leave Link 716 at Sat May 31 09:08:29 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075204 RMS 0.000019435 Search for a local minimum. Step number 38 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 17 18 19 20 21 23 22 24 26 25 28 27 29 30 31 32 33 34 35 36 37 38 Trust test= 1.35D+00 RLast= 2.19D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00029 0.00133 0.00249 0.00391 0.00657 Eigenvalues --- 0.01471 0.01960 0.02001 0.02018 0.02044 Eigenvalues --- 0.02056 0.02091 0.02179 0.02209 0.02255 Eigenvalues --- 0.02891 0.05332 0.06860 0.07170 0.10024 Eigenvalues --- 0.10118 0.15989 0.15998 0.16001 0.16008 Eigenvalues --- 0.16034 0.17853 0.18247 0.22019 0.22038 Eigenvalues --- 0.23540 0.35272 0.35365 0.35388 0.35399 Eigenvalues --- 0.35459 0.41155 0.41915 0.44501 0.45255 Eigenvalues --- 0.50254 0.514421000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.34470525D-07. Quartic linear search produced a step of 0.50972. Iteration 1 RMS(Cart)= 0.01222667 RMS(Int)= 0.00005488 Iteration 2 RMS(Cart)= 0.00005248 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65102 0.00000 0.00002 0.00001 0.00003 2.65105 R2 2.57772 -0.00001 -0.00005 -0.00003 -0.00007 2.57764 R3 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R4 2.66020 -0.00001 -0.00003 -0.00001 -0.00004 2.66016 R5 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R6 2.66020 0.00001 0.00002 0.00001 0.00003 2.66023 R7 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R8 2.65129 0.00000 -0.00004 -0.00002 -0.00005 2.65123 R9 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R10 2.57711 0.00002 0.00006 0.00004 0.00010 2.57720 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 4.23802 -0.00001 -0.00011 -0.00006 -0.00016 4.23786 R13 5.11363 -0.00008 0.00065 -0.00019 0.00046 5.11409 R14 5.38397 0.00002 -0.00139 -0.00031 -0.00170 5.38227 R15 5.18756 -0.00001 -0.00043 -0.00023 -0.00065 5.18691 R16 9.95804 0.00000 -0.00400 -0.00147 -0.00547 9.95258 R17 5.36748 -0.00002 -0.00095 -0.00017 -0.00112 5.36636 R18 5.37230 -0.00003 -0.00001 -0.00055 -0.00056 5.37174 R19 5.04006 -0.00004 0.00037 -0.00047 -0.00010 5.03996 A1 2.13164 0.00000 0.00001 0.00000 0.00000 2.13164 A2 2.11193 0.00000 -0.00001 0.00001 0.00000 2.11193 A3 2.03962 0.00000 0.00000 -0.00001 0.00000 2.03962 A4 2.07641 0.00000 0.00002 0.00000 0.00002 2.07643 A5 2.08957 0.00000 -0.00003 0.00000 -0.00003 2.08954 A6 2.11721 0.00000 0.00001 0.00000 0.00001 2.11722 A7 2.07576 0.00000 -0.00001 0.00001 -0.00001 2.07575 A8 2.10363 0.00000 0.00001 0.00000 0.00001 2.10364 A9 2.10379 0.00000 0.00001 0.00000 0.00000 2.10379 A10 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 A11 2.11687 0.00000 0.00001 0.00000 0.00001 2.11687 A12 2.08971 0.00000 -0.00001 0.00001 0.00000 2.08971 A13 2.13145 0.00000 0.00001 0.00000 0.00001 2.13146 A14 2.11196 0.00000 -0.00002 0.00000 -0.00002 2.11194 A15 2.03977 0.00000 0.00001 0.00000 0.00001 2.03978 A16 2.07451 0.00000 -0.00002 0.00000 -0.00002 2.07449 A17 2.09628 0.00006 0.00080 0.00035 0.00115 2.09743 A18 2.11218 -0.00006 -0.00077 -0.00034 -0.00111 2.11106 A19 2.75379 -0.00007 -0.00062 -0.00116 -0.00178 2.75201 A20 2.49675 0.00007 0.00062 0.00115 0.00177 2.49852 A21 1.33568 0.00000 0.00045 0.00028 0.00073 1.33641 A22 2.43051 0.00000 0.00060 0.00026 0.00086 2.43137 A23 2.54191 0.00002 -0.00053 0.00175 0.00122 2.54313 A24 1.34186 0.00000 0.00044 0.00070 0.00114 1.34301 A25 2.42901 -0.00001 0.00117 -0.00185 -0.00068 2.42833 A26 2.57247 -0.00001 -0.00052 0.00172 0.00119 2.57366 D1 -0.00045 0.00000 -0.00001 -0.00005 -0.00007 -0.00052 D2 3.13965 0.00000 0.00008 -0.00004 0.00004 3.13969 D3 -3.13970 0.00000 -0.00005 -0.00005 -0.00010 -3.13980 D4 0.00041 0.00000 0.00004 -0.00003 0.00000 0.00041 D5 -0.00012 0.00000 -0.00002 0.00000 -0.00002 -0.00014 D6 -3.11953 0.00000 -0.00061 -0.00029 -0.00090 -3.12043 D7 3.13921 0.00000 0.00002 -0.00001 0.00001 3.13923 D8 0.01981 0.00000 -0.00057 -0.00030 -0.00087 0.01894 D9 0.00049 0.00000 0.00005 0.00006 0.00010 0.00059 D10 3.14077 0.00000 0.00006 0.00004 0.00009 3.14087 D11 -3.13959 0.00000 -0.00005 0.00004 0.00000 -3.13960 D12 0.00069 0.00000 -0.00004 0.00002 -0.00001 0.00068 D13 0.00002 0.00000 -0.00005 -0.00001 -0.00006 -0.00004 D14 3.13988 0.00000 -0.00003 -0.00003 -0.00006 3.13982 D15 -3.14026 0.00000 -0.00006 0.00001 -0.00005 -3.14031 D16 -0.00041 0.00000 -0.00004 -0.00001 -0.00005 -0.00045 D17 -0.00062 0.00000 0.00003 -0.00005 -0.00002 -0.00065 D18 3.13851 0.00000 0.00002 -0.00006 -0.00005 3.13847 D19 -3.14050 0.00000 0.00000 -0.00003 -0.00003 -3.14053 D20 -0.00137 0.00000 -0.00001 -0.00004 -0.00005 -0.00142 D21 0.00067 0.00000 0.00001 0.00005 0.00006 0.00074 D22 3.11987 0.00000 0.00063 0.00036 0.00099 3.12086 D23 -3.13856 0.00000 0.00002 0.00007 0.00008 -3.13847 D24 -0.01936 0.00000 0.00064 0.00037 0.00101 -0.01835 D25 1.31658 0.00000 -0.00374 -0.01042 -0.01416 1.30242 D26 -1.80313 -0.00001 -0.00528 -0.00927 -0.01455 -1.81769 D27 -1.80234 0.00000 -0.00436 -0.01072 -0.01508 -1.81742 D28 1.36113 -0.00001 -0.00590 -0.00957 -0.01547 1.34566 D29 2.88907 -0.00001 -0.00143 0.00062 -0.00080 2.88827 D30 -0.83029 0.00001 -0.00126 -0.00142 -0.00268 -0.83297 D31 1.41766 0.00000 -0.00004 -0.00267 -0.00271 1.41495 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.040473 0.001800 NO RMS Displacement 0.012220 0.001200 NO Predicted change in Energy=-3.404840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 09:08:32 2008, MaxMem= 62914560 cpu: 2.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.550119 1.480276 0.514227 2 6 0 5.911843 1.307629 0.803985 3 6 0 6.589207 0.199290 0.261431 4 6 0 5.878343 -0.700249 -0.555405 5 6 0 4.517736 -0.464022 -0.802949 6 7 0 3.860587 0.609076 -0.277059 7 1 0 7.643479 0.041479 0.468708 8 1 0 3.996308 2.323517 0.913482 9 1 0 6.422414 2.025919 1.436896 10 1 0 6.362782 -1.566060 -0.994627 11 1 0 3.939134 -1.134341 -1.429844 12 47 0 1.694295 0.970665 -0.730482 13 47 0 -0.462451 2.126455 -1.886523 14 47 0 -0.943666 0.112951 -0.084270 15 47 0 -2.415479 -2.299454 0.195520 16 47 0 -2.327762 -0.640109 2.281647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402875 0.000000 3 C 2.421304 1.407694 0.000000 4 C 2.768209 2.425003 1.407735 0.000000 5 C 2.348679 2.768486 2.421544 1.402973 0.000000 6 N 1.364029 2.421628 2.811274 2.421394 1.363797 7 H 3.411904 2.171201 1.085982 2.171330 3.412171 8 H 1.084974 2.171012 3.414768 3.852642 3.314875 9 H 2.157437 1.084988 2.178557 3.420127 3.852857 10 H 3.852603 3.420006 2.178396 1.085000 2.157644 11 H 3.314956 3.852894 3.414948 2.171085 1.084945 12 Ag 3.156696 4.500649 5.053620 4.508754 3.167869 13 Ag 5.595266 6.967133 7.619288 7.068791 5.717252 14 Ag 5.692930 7.015287 7.541296 6.886441 5.538620 15 Ag 7.931424 9.095360 9.345182 8.479907 7.241217 16 Ag 7.411143 8.594664 9.181405 8.682893 7.510431 6 7 8 9 10 6 N 0.000000 7 H 3.897256 0.000000 8 H 2.091678 4.325203 0.000000 9 H 3.392350 2.523171 2.499704 0.000000 10 H 3.392212 2.523036 4.936587 4.337992 0.000000 11 H 2.091551 4.325416 4.177467 4.936812 2.499973 12 Ag 2.242579 6.139563 3.135617 5.307184 5.319729 13 Ag 4.856077 8.694846 5.268719 7.645691 7.811143 14 Ag 4.833649 8.605228 5.503222 7.760962 7.551955 15 Ag 6.933389 10.331371 7.937149 9.917571 8.888880 16 Ag 6.811983 10.157606 7.116798 9.186234 9.333645 11 12 13 14 15 11 H 0.000000 12 Ag 3.155861 0.000000 13 Ag 5.496844 2.706259 0.000000 14 Ag 5.216133 2.848175 2.744792 0.000000 15 Ag 6.661862 5.333048 5.266678 2.839756 0.000000 16 Ag 7.300234 5.276785 5.339186 2.842602 2.667030 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2868026 0.1044618 0.0888978 Leave Link 202 at Sat May 31 09:08:35 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.9720214952 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 09:08:35 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3056 LenP2D= 13223. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 09:08:46 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 09:08:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 09:08:48 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062076309107 Grad=9.779D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.19D-04 Max=3.78D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.01D-05 Max=2.50D-04 LinEq1: Iter= 2 NonCon= 1 RMS=7.38D-06 Max=2.94D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.67D-06 Max=1.07D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.93D-06 Max=4.52D-05 LinEq1: Iter= 5 NonCon= 1 RMS=9.06D-07 Max=1.61D-05 LinEq1: Iter= 6 NonCon= 1 RMS=4.65D-07 Max=1.45D-05 LinEq1: Iter= 7 NonCon= 1 RMS=3.97D-07 Max=9.25D-06 LinEq1: Iter= 8 NonCon= 1 RMS=2.19D-07 Max=5.73D-06 LinEq1: Iter= 9 NonCon= 1 RMS=9.47D-08 Max=2.58D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.89D-08 Max=8.41D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.82D-08 Max=4.33D-07 LinEq1: Iter= 12 NonCon= 1 RMS=7.04D-09 Max=1.97D-07 LinEq1: Iter= 13 NonCon= 0 RMS=2.33D-09 Max=3.87D-08 Linear equations converged to 1.201D-08 1.201D-07 after 13 iterations. Angle between quadratic step and gradient= 28.45 degrees. ILin= 1 X=0.000D+00 Y=-9.770620763091D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622153954D+02 DE=-1.39D-04 ILin= 3 X=1.414D+00 Y=-9.770621915275D+02 DE=-1.15D-04 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.062215395381 Delta-E= -0.000139086274 Grad=1.497D-05 QCNR: CnvC1=1.50D-10 CnvC2=1.50D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.12D-07 Max=1.96D-06 LinEq1: Iter= 1 NonCon= 1 RMS=7.10D-08 Max=2.26D-06 LinEq1: Iter= 2 NonCon= 1 RMS=5.87D-08 Max=2.07D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.71D-08 Max=5.32D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.86D-08 Max=5.44D-07 LinEq1: Iter= 5 NonCon= 1 RMS=7.98D-09 Max=1.91D-07 LinEq1: Iter= 6 NonCon= 1 RMS=3.57D-09 Max=8.70D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.06D-09 Max=6.13D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.14D-09 Max=4.49D-08 LinEq1: Iter= 9 NonCon= 1 RMS=7.46D-10 Max=2.52D-08 LinEq1: Iter= 10 NonCon= 1 RMS=3.08D-10 Max=7.67D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.10D-10 Max=2.88D-09 LinEq1: Iter= 12 NonCon= 0 RMS=3.15D-11 Max=5.89D-10 Linear equations converged to 1.497D-10 1.497D-09 after 12 iterations. Angle between quadratic step and gradient= 47.93 degrees. ILin= 1 X=0.000D+00 Y=-9.770622153954D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622153955D+02 DE=-7.16D-11 Iteration 3 EE= -977.062215395453 Delta-E= -0.000000000072 Grad=2.336D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062215395 a.u. after 3 cycles Convg = 0.2336D-06 30 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 09:24:21 2008, MaxMem= 62914560 cpu: 928.5 (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= 3240 NPrTT= 20363 LenC2= 3056 LenP2D= 13223. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 09:24:38 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 09:24:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 09:26:21 2008, MaxMem= 62914560 cpu: 100.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.00688839D+00-1.40617491D-01 3.49811519D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003045 0.000001050 0.000003653 2 6 0.000003322 -0.000005241 0.000010362 3 6 -0.000005622 -0.000001848 -0.000012018 4 6 0.000003843 -0.000001489 -0.000008955 5 6 -0.000005142 0.000003780 -0.000011529 6 7 0.000007495 -0.000004380 -0.000017956 7 1 0.000003038 -0.000002999 -0.000011832 8 1 -0.000000053 -0.000005636 0.000006253 9 1 0.000005561 -0.000006131 -0.000002732 10 1 -0.000000017 0.000005768 -0.000014182 11 1 -0.000004013 0.000010158 -0.000010473 12 47 -0.000020704 0.000065063 0.000014858 13 47 0.000076054 -0.000016471 0.000037000 14 47 -0.000075856 -0.000025717 0.000014819 15 47 0.000007848 0.000032742 0.000047459 16 47 0.000007289 -0.000048650 -0.000044728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076054 RMS 0.000024382 Leave Link 716 at Sat May 31 09:26:21 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083149 RMS 0.000016071 Search for a local minimum. Step number 39 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 17 16 18 19 20 21 23 22 24 26 25 28 27 29 30 31 32 33 34 35 36 37 38 39 Trust test= 1.43D+00 RLast= 3.08D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00020 0.00154 0.00237 0.00315 0.00626 Eigenvalues --- 0.01491 0.01933 0.01997 0.02018 0.02044 Eigenvalues --- 0.02058 0.02089 0.02183 0.02223 0.02243 Eigenvalues --- 0.02803 0.06204 0.06881 0.07251 0.09629 Eigenvalues --- 0.10404 0.15980 0.15998 0.16001 0.16009 Eigenvalues --- 0.16042 0.16461 0.19302 0.22024 0.22035 Eigenvalues --- 0.23543 0.35273 0.35365 0.35388 0.35399 Eigenvalues --- 0.35459 0.41159 0.41918 0.44542 0.45277 Eigenvalues --- 0.50261 0.514431000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.23549402D-07. Quartic linear search produced a step of 0.55893. Iteration 1 RMS(Cart)= 0.01201412 RMS(Int)= 0.00004967 Iteration 2 RMS(Cart)= 0.00005025 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65105 0.00000 0.00002 0.00002 0.00004 2.65109 R2 2.57764 0.00000 -0.00004 -0.00004 -0.00008 2.57756 R3 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R4 2.66016 0.00000 -0.00002 -0.00001 -0.00004 2.66012 R5 2.05033 0.00000 0.00000 0.00000 -0.00001 2.05033 R6 2.66023 0.00000 0.00002 0.00001 0.00003 2.66026 R7 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R8 2.65123 0.00000 -0.00003 -0.00002 -0.00005 2.65118 R9 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R10 2.57720 0.00000 0.00005 0.00004 0.00010 2.57730 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 4.23786 0.00000 -0.00009 -0.00004 -0.00013 4.23773 R13 5.11409 -0.00008 0.00026 -0.00021 0.00004 5.11413 R14 5.38227 0.00006 -0.00095 -0.00019 -0.00114 5.38113 R15 5.18691 0.00000 -0.00037 -0.00017 -0.00053 5.18638 R16 9.95258 0.00002 -0.00305 0.00210 -0.00096 9.95162 R17 5.36636 -0.00002 -0.00063 -0.00059 -0.00121 5.36515 R18 5.37174 -0.00001 -0.00032 0.00015 -0.00016 5.37158 R19 5.03996 -0.00006 -0.00006 -0.00049 -0.00055 5.03941 A1 2.13164 0.00000 0.00000 -0.00001 0.00000 2.13163 A2 2.11193 0.00001 0.00000 0.00001 0.00001 2.11194 A3 2.03962 0.00000 0.00000 -0.00001 -0.00001 2.03961 A4 2.07643 0.00000 0.00001 0.00000 0.00002 2.07644 A5 2.08954 0.00000 -0.00002 -0.00001 -0.00002 2.08951 A6 2.11722 0.00000 0.00001 0.00000 0.00001 2.11723 A7 2.07575 0.00000 0.00000 0.00001 0.00000 2.07575 A8 2.10364 0.00000 0.00000 0.00000 0.00001 2.10365 A9 2.10379 0.00000 0.00000 -0.00001 -0.00001 2.10379 A10 2.07660 0.00000 0.00000 -0.00001 -0.00002 2.07658 A11 2.11687 0.00000 0.00000 -0.00001 0.00000 2.11687 A12 2.08971 0.00000 0.00000 0.00002 0.00002 2.08973 A13 2.13146 0.00000 0.00001 0.00001 0.00001 2.13148 A14 2.11194 0.00000 -0.00001 0.00000 -0.00002 2.11192 A15 2.03978 0.00000 0.00000 0.00000 0.00000 2.03978 A16 2.07449 0.00000 -0.00001 0.00000 -0.00001 2.07448 A17 2.09743 0.00000 0.00064 0.00053 0.00118 2.09860 A18 2.11106 0.00000 -0.00062 -0.00053 -0.00115 2.10991 A19 2.75201 -0.00004 -0.00099 -0.00119 -0.00218 2.74983 A20 2.49852 0.00004 0.00099 0.00119 0.00218 2.50070 A21 1.33641 0.00001 0.00041 -0.00182 -0.00141 1.33500 A22 2.43137 -0.00001 0.00048 -0.00344 -0.00296 2.42841 A23 2.54313 0.00002 0.00068 -0.00009 0.00059 2.54372 A24 1.34301 0.00001 0.00064 -0.00038 0.00026 1.34326 A25 2.42833 0.00000 -0.00038 0.00140 0.00103 2.42935 A26 2.57366 0.00000 0.00067 -0.00021 0.00046 2.57412 D1 -0.00052 0.00000 -0.00004 -0.00003 -0.00006 -0.00059 D2 3.13969 0.00000 0.00002 -0.00004 -0.00002 3.13967 D3 -3.13980 0.00000 -0.00006 -0.00002 -0.00008 -3.13988 D4 0.00041 0.00000 0.00000 -0.00003 -0.00003 0.00038 D5 -0.00014 0.00000 -0.00001 -0.00001 -0.00002 -0.00016 D6 -3.12043 0.00000 -0.00051 -0.00013 -0.00063 -3.12107 D7 3.13923 0.00000 0.00001 -0.00001 -0.00001 3.13922 D8 0.01894 0.00000 -0.00049 -0.00013 -0.00062 0.01832 D9 0.00059 0.00000 0.00006 0.00002 0.00008 0.00068 D10 3.14087 0.00000 0.00005 0.00002 0.00007 3.14094 D11 -3.13960 0.00000 0.00000 0.00004 0.00004 -3.13956 D12 0.00068 0.00000 -0.00001 0.00003 0.00002 0.00070 D13 -0.00004 0.00000 -0.00003 0.00001 -0.00002 -0.00006 D14 3.13982 0.00000 -0.00003 -0.00001 -0.00004 3.13978 D15 -3.14031 0.00000 -0.00003 0.00002 -0.00001 -3.14032 D16 -0.00045 0.00000 -0.00003 -0.00001 -0.00003 -0.00048 D17 -0.00065 0.00000 -0.00001 -0.00005 -0.00006 -0.00071 D18 3.13847 0.00000 -0.00003 -0.00008 -0.00011 3.13836 D19 -3.14053 0.00000 -0.00002 -0.00002 -0.00004 -3.14057 D20 -0.00142 0.00000 -0.00003 -0.00006 -0.00009 -0.00150 D21 0.00074 0.00000 0.00004 0.00005 0.00008 0.00082 D22 3.12086 0.00000 0.00055 0.00018 0.00073 3.12159 D23 -3.13847 0.00000 0.00005 0.00008 0.00013 -3.13835 D24 -0.01835 0.00000 0.00056 0.00021 0.00077 -0.01758 D25 1.30242 0.00000 -0.00791 -0.00501 -0.01292 1.28950 D26 -1.81769 -0.00002 -0.00813 -0.00663 -0.01477 -1.83245 D27 -1.81742 0.00001 -0.00843 -0.00514 -0.01356 -1.83098 D28 1.34566 -0.00001 -0.00865 -0.00676 -0.01541 1.33025 D29 2.88827 -0.00001 -0.00045 -0.00185 -0.00229 2.88598 D30 -0.83297 0.00001 -0.00150 0.00241 0.00092 -0.83205 D31 1.41495 0.00001 -0.00152 0.00449 0.00297 1.41793 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.035177 0.001800 NO RMS Displacement 0.012006 0.001200 NO Predicted change in Energy=-3.341650D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 09:26:24 2008, MaxMem= 62914560 cpu: 2.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.555223 1.487027 0.509749 2 6 0 5.917441 1.312327 0.796029 3 6 0 6.589610 0.198161 0.259023 4 6 0 5.873266 -0.704954 -0.549058 5 6 0 4.512564 -0.466350 -0.793629 6 7 0 3.860392 0.612398 -0.273001 7 1 0 7.644103 0.038614 0.463835 8 1 0 4.005297 2.334695 0.904980 9 1 0 6.432318 2.033521 1.422107 10 1 0 6.353616 -1.575276 -0.983831 11 1 0 3.929847 -1.139254 -1.413909 12 47 0 1.693313 0.974434 -0.721936 13 47 0 -0.462294 2.138202 -1.872140 14 47 0 -0.944750 0.112985 -0.083822 15 47 0 -2.409837 -2.304888 0.176905 16 47 0 -2.333224 -0.658620 2.273435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402896 0.000000 3 C 2.421316 1.407676 0.000000 4 C 2.768228 2.425001 1.407751 0.000000 5 C 2.348679 2.768462 2.421523 1.402945 0.000000 6 N 1.363987 2.421606 2.811277 2.421422 1.363848 7 H 3.411919 2.171188 1.085983 2.171338 3.412146 8 H 1.084973 2.171037 3.414778 3.852661 3.314882 9 H 2.157439 1.084985 2.178543 3.420128 3.852830 10 H 3.852622 3.420000 2.178408 1.085000 2.157630 11 H 3.314952 3.852870 3.414927 2.171051 1.084946 12 Ag 3.157583 4.501295 5.053574 4.508019 3.166888 13 Ag 5.592217 6.964353 7.618068 7.069186 5.718049 14 Ag 5.700001 7.021554 7.542637 6.882645 5.533690 15 Ag 7.937346 9.100062 9.341416 8.467385 7.227849 16 Ag 7.427321 8.610508 9.187432 8.678427 7.503910 6 7 8 9 10 6 N 0.000000 7 H 3.897259 0.000000 8 H 2.091636 4.325218 0.000000 9 H 3.392313 2.523165 2.499711 0.000000 10 H 3.392251 2.523041 4.936606 4.337989 0.000000 11 H 2.091598 4.325390 4.177471 4.936786 2.499947 12 Ag 2.242509 6.139521 3.137266 5.308179 5.318650 13 Ag 4.854990 8.693602 5.264064 7.641904 7.812531 14 Ag 4.834727 8.606617 5.515133 7.770291 7.544957 15 Ag 6.930278 10.327441 7.950457 9.927539 8.870048 16 Ag 6.816209 10.164047 7.142091 9.209078 9.322619 11 12 13 14 15 11 H 0.000000 12 Ag 3.154139 0.000000 13 Ag 5.499327 2.706282 0.000000 14 Ag 5.205663 2.847570 2.744513 0.000000 15 Ag 6.639351 5.328950 5.266171 2.839114 0.000000 16 Ag 7.283789 5.277510 5.339324 2.842516 2.666741 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2869996 0.1044558 0.0889005 Leave Link 202 at Sat May 31 09:26:26 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.0406973887 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 09:26:27 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13225. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 09:26:38 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 09:26:39 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 09:26:40 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062082171219 Grad=9.641D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.16D-04 Max=3.67D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.01D-05 Max=2.67D-04 LinEq1: Iter= 2 NonCon= 1 RMS=7.69D-06 Max=3.05D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.76D-06 Max=1.14D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.02D-06 Max=4.58D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.16D-06 Max=3.25D-05 LinEq1: Iter= 6 NonCon= 1 RMS=6.88D-07 Max=1.86D-05 LinEq1: Iter= 7 NonCon= 1 RMS=4.26D-07 Max=1.15D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.22D-07 Max=6.24D-06 LinEq1: Iter= 9 NonCon= 1 RMS=9.13D-08 Max=3.09D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.64D-08 Max=7.91D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.76D-08 Max=3.83D-07 LinEq1: Iter= 12 NonCon= 1 RMS=6.30D-09 Max=1.74D-07 LinEq1: Iter= 13 NonCon= 0 RMS=2.06D-09 Max=3.35D-08 Linear equations converged to 1.201D-08 1.201D-07 after 13 iterations. Angle between quadratic step and gradient= 28.49 degrees. ILin= 1 X=0.000D+00 Y=-9.770620821712D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622157734D+02 DE=-1.34D-04 ILin= 3 X=1.414D+00 Y=-9.770621928469D+02 DE=-1.11D-04 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.770620821572D+02 DE= 1.40D-08 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.770617690889D+02 DE= 3.13D-04 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.770610133071D+02 DE= 1.07D-03 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.770593185096D+02 DE= 2.76D-03 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.770556702925D+02 DE= 6.41D-03 Reject polynomial minimum 1.000D+00. ILin= 9 X=1.131D+01 Y=-9.770480103260D+02 DE= 1.41D-02 Reject polynomial minimum 1.000D+00. ILin=10 X=1.600D+01 Y=-9.770321856295D+02 DE= 2.99D-02 Reject polynomial minimum 1.000D+00. ILin=11 X=2.263D+01 Y=-9.769998611607D+02 DE= 6.22D-02 Reject polynomial minimum 1.000D+00. ILin=12 X=3.200D+01 Y=-9.769344163295D+02 DE= 1.28D-01 Reject polynomial minimum 1.000D+00. ILin=13 X=4.525D+01 Y=-9.768030456589D+02 DE= 2.59D-01 Reject polynomial minimum 1.000D+00. ILin=14 X=6.400D+01 Y=-9.765422180022D+02 DE= 5.20D-01 Reject polynomial minimum 1.000D+00. ILin=15 X=9.051D+01 Y=-9.760335957472D+02 DE= 1.03D+00 Reject polynomial minimum 1.000D+00. ILin=16 X=1.280D+02 Y=-9.750750946875D+02 DE= 1.99D+00 Reject polynomial minimum 1.000D+00. The polynomial fit failed. Using point 2. An expanding polynomial of degree 16 produced 1.0000 Iteration 2 EE= -977.062215773447 Delta-E= -0.000133602228 Grad=1.374D-05 QCNR: CnvC1=1.37D-10 CnvC2=1.37D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.02D-07 Max=1.85D-06 LinEq1: Iter= 1 NonCon= 1 RMS=6.78D-08 Max=2.12D-06 LinEq1: Iter= 2 NonCon= 1 RMS=5.55D-08 Max=2.02D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.63D-08 Max=5.75D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.75D-08 Max=5.08D-07 LinEq1: Iter= 5 NonCon= 1 RMS=7.53D-09 Max=1.88D-07 LinEq1: Iter= 6 NonCon= 1 RMS=3.51D-09 Max=1.03D-07 LinEq1: Iter= 7 NonCon= 1 RMS=2.13D-09 Max=6.51D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.15D-09 Max=4.31D-08 LinEq1: Iter= 9 NonCon= 1 RMS=7.20D-10 Max=2.51D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.89D-10 Max=7.50D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-10 Max=2.77D-09 LinEq1: Iter= 12 NonCon= 0 RMS=2.85D-11 Max=5.86D-10 Linear equations converged to 1.374D-10 1.374D-09 after 12 iterations. Angle between quadratic step and gradient= 47.02 degrees. ILin= 1 X=0.000D+00 Y=-9.770622157734D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622157735D+02 DE=-6.34D-11 Iteration 3 EE= -977.062215773511 Delta-E= -0.000000000064 Grad=2.236D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062215774 a.u. after 3 cycles Convg = 0.2236D-06 43 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 09:49:57 2008, MaxMem= 62914560 cpu: 1391.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3057 LenP2D= 13225. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 09:50:15 2008, MaxMem= 62914560 cpu: 17.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 09:50:15 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 09:51:57 2008, MaxMem= 62914560 cpu: 101.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.00722640D+00-1.45000645D-01 3.44743162D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018068 0.000019793 0.000007796 2 6 -0.000002847 0.000000363 0.000011245 3 6 -0.000003616 -0.000010289 -0.000018110 4 6 0.000012320 0.000002165 -0.000005607 5 6 0.000001546 0.000026718 0.000003358 6 7 0.000016989 -0.000083595 -0.000039197 7 1 0.000003121 -0.000002159 -0.000011834 8 1 -0.000000303 -0.000006139 0.000008329 9 1 0.000005465 -0.000005630 -0.000001686 10 1 0.000000721 0.000005274 -0.000013468 11 1 -0.000003922 0.000008521 -0.000007875 12 47 0.000002659 0.000116387 0.000006675 13 47 0.000069174 0.000000869 0.000021882 14 47 -0.000073851 -0.000030573 0.000019488 15 47 -0.000011632 0.000004755 0.000042629 16 47 0.000002244 -0.000046461 -0.000023624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116387 RMS 0.000029616 Leave Link 716 at Sat May 31 09:51:58 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077837 RMS 0.000018522 Search for a local minimum. Step number 40 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 17 16 18 19 20 21 23 22 24 26 25 28 27 29 30 31 32 33 34 35 36 37 38 39 40 Trust test= 1.13D+00 RLast= 2.92D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00014 0.00161 0.00221 0.00463 0.00512 Eigenvalues --- 0.01487 0.01952 0.02000 0.02018 0.02046 Eigenvalues --- 0.02065 0.02087 0.02194 0.02235 0.02282 Eigenvalues --- 0.02682 0.06504 0.06703 0.07437 0.07827 Eigenvalues --- 0.10260 0.15988 0.15998 0.16001 0.16004 Eigenvalues --- 0.16033 0.16575 0.21920 0.22033 0.22149 Eigenvalues --- 0.23537 0.35272 0.35365 0.35388 0.35399 Eigenvalues --- 0.35459 0.41162 0.41922 0.44586 0.45287 Eigenvalues --- 0.50281 0.515061000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.22053724D-07. Quartic linear search produced a step of 0.24379. Iteration 1 RMS(Cart)= 0.01241716 RMS(Int)= 0.00005689 Iteration 2 RMS(Cart)= 0.00005334 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65109 0.00000 0.00001 0.00001 0.00002 2.65111 R2 2.57756 0.00000 -0.00002 -0.00002 -0.00003 2.57753 R3 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R4 2.66012 0.00001 -0.00001 -0.00001 -0.00002 2.66011 R5 2.05033 0.00000 0.00000 0.00000 0.00000 2.05032 R6 2.66026 -0.00001 0.00001 0.00000 0.00001 2.66027 R7 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R8 2.65118 0.00001 -0.00001 -0.00001 -0.00002 2.65116 R9 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R10 2.57730 -0.00001 0.00002 0.00002 0.00004 2.57734 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 4.23773 0.00001 -0.00003 0.00000 -0.00004 4.23769 R13 5.11413 -0.00007 0.00001 -0.00047 -0.00046 5.11367 R14 5.38113 0.00008 -0.00028 0.00021 -0.00006 5.38106 R15 5.18638 0.00001 -0.00013 -0.00002 -0.00015 5.18623 R16 9.95162 0.00003 -0.00023 0.00022 -0.00001 9.95161 R17 5.36515 0.00000 -0.00030 0.00023 -0.00007 5.36508 R18 5.37158 0.00001 -0.00004 -0.00090 -0.00094 5.37063 R19 5.03941 -0.00004 -0.00013 -0.00063 -0.00077 5.03864 A1 2.13163 0.00000 0.00000 -0.00001 -0.00001 2.13163 A2 2.11194 0.00000 0.00000 0.00001 0.00001 2.11195 A3 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 A4 2.07644 0.00000 0.00000 0.00000 0.00001 2.07645 A5 2.08951 0.00000 -0.00001 0.00000 -0.00001 2.08951 A6 2.11723 0.00000 0.00000 0.00000 0.00000 2.11723 A7 2.07575 0.00000 0.00000 0.00001 0.00001 2.07576 A8 2.10365 0.00000 0.00000 0.00000 0.00000 2.10365 A9 2.10379 0.00000 0.00000 0.00000 -0.00001 2.10378 A10 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07657 A11 2.11687 0.00000 0.00000 0.00000 0.00000 2.11687 A12 2.08973 0.00000 0.00000 0.00001 0.00002 2.08975 A13 2.13148 0.00000 0.00000 0.00001 0.00001 2.13148 A14 2.11192 0.00000 0.00000 0.00000 -0.00001 2.11192 A15 2.03978 0.00000 0.00000 0.00000 0.00000 2.03978 A16 2.07448 0.00001 0.00000 0.00000 0.00000 2.07448 A17 2.09860 -0.00007 0.00029 0.00019 0.00048 2.09908 A18 2.10991 0.00006 -0.00028 -0.00019 -0.00047 2.10944 A19 2.74983 -0.00001 -0.00053 -0.00082 -0.00135 2.74848 A20 2.50070 0.00001 0.00053 0.00080 0.00134 2.50204 A21 1.33500 0.00002 -0.00034 0.00083 0.00049 1.33549 A22 2.42841 0.00001 -0.00072 0.00200 0.00128 2.42969 A23 2.54372 0.00002 0.00014 0.00073 0.00088 2.54460 A24 1.34326 0.00001 0.00006 0.00005 0.00011 1.34338 A25 2.42935 0.00000 0.00025 -0.00237 -0.00212 2.42723 A26 2.57412 0.00000 0.00011 -0.00053 -0.00041 2.57371 D1 -0.00059 0.00000 -0.00002 -0.00004 -0.00005 -0.00064 D2 3.13967 0.00000 0.00000 -0.00003 -0.00004 3.13963 D3 -3.13988 0.00000 -0.00002 -0.00006 -0.00008 -3.13996 D4 0.00038 0.00000 -0.00001 -0.00006 -0.00007 0.00032 D5 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00017 D6 -3.12107 0.00001 -0.00015 -0.00021 -0.00036 -3.12143 D7 3.13922 0.00000 0.00000 0.00002 0.00002 3.13924 D8 0.01832 0.00000 -0.00015 -0.00019 -0.00034 0.01798 D9 0.00068 0.00000 0.00002 0.00004 0.00006 0.00073 D10 3.14094 0.00000 0.00002 0.00002 0.00004 3.14098 D11 -3.13956 0.00000 0.00001 0.00003 0.00004 -3.13952 D12 0.00070 0.00000 0.00001 0.00002 0.00002 0.00073 D13 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00006 D14 3.13978 0.00000 -0.00001 -0.00002 -0.00003 3.13975 D15 -3.14032 0.00000 0.00000 0.00002 0.00002 -3.14030 D16 -0.00048 0.00000 -0.00001 0.00000 -0.00001 -0.00050 D17 -0.00071 0.00000 -0.00002 -0.00005 -0.00007 -0.00078 D18 3.13836 0.00000 -0.00003 -0.00009 -0.00011 3.13825 D19 -3.14057 0.00000 -0.00001 -0.00003 -0.00004 -3.14061 D20 -0.00150 0.00000 -0.00002 -0.00006 -0.00008 -0.00159 D21 0.00082 0.00000 0.00002 0.00005 0.00007 0.00089 D22 3.12159 -0.00001 0.00018 0.00026 0.00044 3.12202 D23 -3.13835 0.00000 0.00003 0.00008 0.00011 -3.13823 D24 -0.01758 -0.00001 0.00019 0.00029 0.00048 -0.01710 D25 1.28950 0.00000 -0.00315 -0.01247 -0.01562 1.27388 D26 -1.83245 -0.00002 -0.00360 -0.01289 -0.01649 -1.84894 D27 -1.83098 0.00001 -0.00331 -0.01268 -0.01599 -1.84697 D28 1.33025 -0.00001 -0.00376 -0.01310 -0.01685 1.31340 D29 2.88598 -0.00001 -0.00056 0.00047 -0.00009 2.88589 D30 -0.83205 0.00000 0.00022 0.00050 0.00072 -0.83133 D31 1.41793 0.00000 0.00073 -0.00374 -0.00301 1.41491 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.040955 0.001800 NO RMS Displacement 0.012413 0.001200 NO Predicted change in Energy=-2.434676D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 09:52:01 2008, MaxMem= 62914560 cpu: 2.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.559884 1.493759 0.504463 2 6 0 5.922508 1.317449 0.787864 3 6 0 6.589947 0.197405 0.257246 4 6 0 5.868647 -0.709781 -0.541829 5 6 0 4.507884 -0.469226 -0.784060 6 7 0 3.860260 0.615205 -0.269541 7 1 0 7.644619 0.036473 0.460046 8 1 0 4.013492 2.345869 0.895015 9 1 0 6.441296 2.041921 1.406888 10 1 0 6.345273 -1.584674 -0.971495 11 1 0 3.921442 -1.145103 -1.397561 12 47 0 1.692609 0.978564 -0.714534 13 47 0 -0.462342 2.151178 -1.856379 14 47 0 -0.945610 0.111326 -0.085118 15 47 0 -2.413088 -2.307051 0.156394 16 47 0 -2.329934 -0.680293 2.267337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402907 0.000000 3 C 2.421323 1.407668 0.000000 4 C 2.768244 2.425004 1.407757 0.000000 5 C 2.348682 2.768450 2.421508 1.402933 0.000000 6 N 1.363969 2.421595 2.811272 2.421435 1.363869 7 H 3.411927 2.171181 1.085984 2.171341 3.412131 8 H 1.084973 2.171053 3.414786 3.852676 3.314887 9 H 2.157443 1.084984 2.178534 3.420129 3.852816 10 H 3.852638 3.419999 2.178412 1.085000 2.157628 11 H 3.314950 3.852858 3.414913 2.171035 1.084946 12 Ag 3.157949 4.501565 5.053561 4.507730 3.166496 13 Ag 5.588249 6.960850 7.617048 7.070683 5.720098 14 Ag 5.706942 7.027651 7.543821 6.878728 5.528666 15 Ag 7.949191 9.111418 9.345432 8.463210 7.222320 16 Ag 7.436653 8.618736 9.185591 8.666546 7.490749 6 7 8 9 10 6 N 0.000000 7 H 3.897255 0.000000 8 H 2.091618 4.325227 0.000000 9 H 3.392296 2.523156 2.499726 0.000000 10 H 3.392271 2.523039 4.936622 4.337985 0.000000 11 H 2.091616 4.325375 4.177471 4.936772 2.499943 12 Ag 2.242489 6.139511 3.137940 5.308595 5.318223 13 Ag 4.854086 8.692561 5.257486 7.636822 7.815576 14 Ag 4.835730 8.607835 5.526892 7.779437 7.537841 15 Ag 6.933679 10.331591 7.968448 9.943712 8.860183 16 Ag 6.814144 10.162271 7.161003 9.224168 9.304147 11 12 13 14 15 11 H 0.000000 12 Ag 3.153439 0.000000 13 Ag 5.503957 2.706040 0.000000 14 Ag 5.195123 2.847536 2.744433 0.000000 15 Ag 6.625041 5.330153 5.266164 2.839079 0.000000 16 Ag 7.261351 5.274866 5.339491 2.842017 2.666335 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2871990 0.1044510 0.0888831 Leave Link 202 at Sat May 31 09:52:03 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.0788739876 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 09:52:03 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13227. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 09:52:14 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 09:52:15 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 09:52:16 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062073417098 Grad=9.863D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.21D-04 Max=3.84D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.53D-06 Max=2.29D-04 LinEq1: Iter= 2 NonCon= 1 RMS=6.16D-06 Max=2.29D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.40D-06 Max=1.02D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.00D-06 Max=4.50D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.27D-06 Max=3.79D-05 LinEq1: Iter= 6 NonCon= 1 RMS=6.79D-07 Max=1.79D-05 LinEq1: Iter= 7 NonCon= 1 RMS=4.29D-07 Max=1.29D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.87D-07 Max=5.19D-06 LinEq1: Iter= 9 NonCon= 1 RMS=7.73D-08 Max=1.43D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.55D-08 Max=8.50D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.73D-08 Max=4.97D-07 LinEq1: Iter= 12 NonCon= 1 RMS=6.31D-09 Max=2.21D-07 LinEq1: Iter= 13 NonCon= 0 RMS=2.24D-09 Max=6.37D-08 Linear equations converged to 1.201D-08 1.201D-07 after 13 iterations. Angle between quadratic step and gradient= 28.43 degrees. ILin= 1 X=0.000D+00 Y=-9.770620734171D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622160188D+02 DE=-1.43D-04 ILin= 3 X=1.414D+00 Y=-9.770621915475D+02 DE=-1.18D-04 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.062216018800 Delta-E= -0.000142601702 Grad=1.432D-05 QCNR: CnvC1=1.43D-10 CnvC2=1.43D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.14D-07 Max=1.97D-06 LinEq1: Iter= 1 NonCon= 1 RMS=7.14D-08 Max=2.31D-06 LinEq1: Iter= 2 NonCon= 1 RMS=5.91D-08 Max=2.10D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.77D-08 Max=5.42D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.90D-08 Max=5.58D-07 LinEq1: Iter= 5 NonCon= 1 RMS=8.22D-09 Max=2.00D-07 LinEq1: Iter= 6 NonCon= 1 RMS=3.66D-09 Max=9.32D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.16D-09 Max=6.62D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.19D-09 Max=4.47D-08 LinEq1: Iter= 9 NonCon= 1 RMS=7.77D-10 Max=2.69D-08 LinEq1: Iter= 10 NonCon= 1 RMS=3.19D-10 Max=8.11D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.12D-10 Max=2.93D-09 LinEq1: Iter= 12 NonCon= 0 RMS=3.26D-11 Max=6.52D-10 Linear equations converged to 1.432D-10 1.432D-09 after 12 iterations. Angle between quadratic step and gradient= 46.23 degrees. ILin= 1 X=0.000D+00 Y=-9.770622160188D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622160189D+02 DE=-7.41D-11 Iteration 3 EE= -977.062216018874 Delta-E= -0.000000000074 Grad=2.330D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062216019 a.u. after 3 cycles Convg = 0.2330D-06 30 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 10:07:50 2008, MaxMem= 62914560 cpu: 929.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13227. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 10:08:08 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 10:08:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 10:09:50 2008, MaxMem= 62914560 cpu: 100.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.00713139D+00-1.49203435D-01 3.40318477D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024381 0.000025828 0.000009176 2 6 -0.000005742 0.000003552 0.000008994 3 6 -0.000000568 -0.000014746 -0.000020686 4 6 0.000014207 0.000005116 -0.000003640 5 6 0.000005889 0.000038251 0.000010259 6 7 0.000019465 -0.000118472 -0.000044462 7 1 0.000002587 -0.000001754 -0.000011611 8 1 0.000000305 -0.000005531 0.000009823 9 1 0.000004536 -0.000005381 0.000000023 10 1 0.000000850 0.000004589 -0.000013160 11 1 -0.000003595 0.000006852 -0.000005360 12 47 0.000021799 0.000125054 0.000005725 13 47 0.000045653 0.000015261 0.000004602 14 47 -0.000056578 -0.000025423 0.000015230 15 47 -0.000009242 -0.000017400 0.000025547 16 47 -0.000015183 -0.000035798 0.000009541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125054 RMS 0.000031013 Leave Link 716 at Sat May 31 10:09:55 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085636 RMS 0.000019088 Search for a local minimum. Step number 41 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 17 16 18 19 20 21 23 22 24 26 25 28 27 29 30 31 32 33 34 35 36 37 38 39 40 41 Trust test= 1.01D+00 RLast= 3.28D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00020 0.00139 0.00219 0.00390 0.00524 Eigenvalues --- 0.01481 0.01937 0.01998 0.02018 0.02046 Eigenvalues --- 0.02064 0.02088 0.02194 0.02237 0.02319 Eigenvalues --- 0.02664 0.05364 0.06626 0.07103 0.08026 Eigenvalues --- 0.10246 0.15991 0.15998 0.16002 0.16003 Eigenvalues --- 0.16033 0.16711 0.21990 0.22012 0.22386 Eigenvalues --- 0.23509 0.35271 0.35365 0.35389 0.35399 Eigenvalues --- 0.35460 0.41176 0.41922 0.44593 0.45276 Eigenvalues --- 0.50291 0.515421000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.99199841D-07. Quartic linear search produced a step of -0.01352. Iteration 1 RMS(Cart)= 0.00508285 RMS(Int)= 0.00001263 Iteration 2 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65111 0.00000 0.00000 0.00002 0.00002 2.65113 R2 2.57753 0.00001 0.00000 -0.00002 -0.00002 2.57751 R3 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R4 2.66011 0.00001 0.00000 0.00000 0.00000 2.66010 R5 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R6 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66028 R7 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R8 2.65116 0.00001 0.00000 -0.00001 -0.00001 2.65115 R9 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R10 2.57734 -0.00002 0.00000 0.00002 0.00002 2.57736 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 4.23769 0.00002 0.00000 -0.00003 -0.00003 4.23766 R13 5.11367 -0.00004 0.00001 -0.00097 -0.00096 5.11271 R14 5.38106 0.00008 0.00000 0.00081 0.00081 5.38187 R15 5.18623 0.00002 0.00000 0.00008 0.00008 5.18631 R16 9.95161 0.00003 0.00000 0.00719 0.00719 9.95880 R17 5.36508 0.00000 0.00000 -0.00012 -0.00011 5.36497 R18 5.37063 0.00003 0.00001 -0.00038 -0.00037 5.37027 R19 5.03864 -0.00002 0.00001 -0.00083 -0.00082 5.03782 A1 2.13163 0.00000 0.00000 -0.00001 -0.00001 2.13161 A2 2.11195 0.00000 0.00000 0.00002 0.00002 2.11197 A3 2.03961 0.00000 0.00000 -0.00001 -0.00001 2.03960 A4 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A5 2.08951 0.00000 0.00000 0.00001 0.00001 2.08952 A6 2.11723 0.00000 0.00000 -0.00001 -0.00001 2.11722 A7 2.07576 0.00000 0.00000 0.00002 0.00002 2.07577 A8 2.10365 0.00000 0.00000 0.00000 0.00000 2.10365 A9 2.10378 0.00000 0.00000 -0.00001 -0.00001 2.10376 A10 2.07657 0.00000 0.00000 -0.00001 -0.00001 2.07656 A11 2.11687 0.00000 0.00000 -0.00001 -0.00001 2.11686 A12 2.08975 0.00000 0.00000 0.00003 0.00003 2.08977 A13 2.13148 0.00000 0.00000 0.00000 0.00000 2.13149 A14 2.11192 0.00000 0.00000 0.00001 0.00001 2.11193 A15 2.03978 0.00000 0.00000 -0.00001 -0.00001 2.03977 A16 2.07448 0.00000 0.00000 0.00001 0.00001 2.07450 A17 2.09908 -0.00009 -0.00001 0.00035 0.00035 2.09943 A18 2.10944 0.00008 0.00001 -0.00037 -0.00036 2.10908 A19 2.74848 0.00001 0.00002 -0.00054 -0.00052 2.74795 A20 2.50204 -0.00001 -0.00002 0.00055 0.00053 2.50256 A21 1.33549 0.00001 -0.00001 -0.00220 -0.00221 1.33329 A22 2.42969 0.00000 -0.00002 -0.00292 -0.00294 2.42675 A23 2.54460 0.00001 -0.00001 -0.00147 -0.00148 2.54312 A24 1.34338 0.00001 0.00000 -0.00178 -0.00178 1.34159 A25 2.42723 0.00002 0.00003 0.00072 0.00075 2.42798 A26 2.57371 0.00000 0.00001 -0.00378 -0.00377 2.56994 D1 -0.00064 0.00000 0.00000 -0.00002 -0.00002 -0.00066 D2 3.13963 0.00000 0.00000 -0.00009 -0.00009 3.13955 D3 -3.13996 0.00000 0.00000 -0.00001 -0.00001 -3.13997 D4 0.00032 0.00000 0.00000 -0.00007 -0.00007 0.00024 D5 -0.00017 0.00000 0.00000 -0.00001 -0.00001 -0.00018 D6 -3.12143 0.00001 0.00000 0.00015 0.00016 -3.12127 D7 3.13924 0.00000 0.00000 -0.00002 -0.00002 3.13921 D8 0.01798 0.00001 0.00000 0.00014 0.00015 0.01812 D9 0.00073 0.00000 0.00000 0.00002 0.00001 0.00075 D10 3.14098 0.00000 0.00000 -0.00002 -0.00002 3.14096 D11 -3.13952 0.00000 0.00000 0.00008 0.00008 -3.13944 D12 0.00073 0.00000 0.00000 0.00005 0.00005 0.00077 D13 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D14 3.13975 0.00000 0.00000 -0.00002 -0.00002 3.13973 D15 -3.14030 0.00000 0.00000 0.00006 0.00006 -3.14024 D16 -0.00050 0.00000 0.00000 0.00001 0.00001 -0.00048 D17 -0.00078 0.00000 0.00000 -0.00007 -0.00007 -0.00084 D18 3.13825 0.00000 0.00000 -0.00013 -0.00013 3.13812 D19 -3.14061 0.00000 0.00000 -0.00002 -0.00002 -3.14063 D20 -0.00159 0.00000 0.00000 -0.00008 -0.00008 -0.00167 D21 0.00089 0.00000 0.00000 0.00006 0.00006 0.00095 D22 3.12202 -0.00001 -0.00001 -0.00010 -0.00010 3.12192 D23 -3.13823 0.00000 0.00000 0.00012 0.00011 -3.13812 D24 -0.01710 -0.00001 -0.00001 -0.00004 -0.00005 -0.01715 D25 1.27388 0.00000 0.00021 -0.00321 -0.00300 1.27088 D26 -1.84894 -0.00002 0.00022 -0.00813 -0.00791 -1.85685 D27 -1.84697 0.00001 0.00022 -0.00305 -0.00283 -1.84979 D28 1.31340 -0.00001 0.00023 -0.00797 -0.00775 1.30565 D29 2.88589 -0.00002 0.00000 -0.00291 -0.00291 2.88298 D30 -0.83133 0.00000 -0.00001 0.00763 0.00762 -0.82371 D31 1.41491 0.00002 0.00004 0.00516 0.00520 1.42011 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.017107 0.001800 NO RMS Displacement 0.005084 0.001200 NO Predicted change in Energy=-2.490443D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 10:09:58 2008, MaxMem= 62914560 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.561847 1.496210 0.503353 2 6 0 5.924656 1.318644 0.785122 3 6 0 6.589722 0.196437 0.256105 4 6 0 5.865974 -0.711587 -0.539797 5 6 0 4.505203 -0.469657 -0.780588 6 7 0 3.859857 0.616859 -0.267579 7 1 0 7.644477 0.034502 0.457684 8 1 0 4.017216 2.349976 0.892742 9 1 0 6.445406 2.043844 1.401635 10 1 0 6.340755 -1.588126 -0.968149 11 1 0 3.916919 -1.146055 -1.391746 12 47 0 1.692117 0.981703 -0.710846 13 47 0 -0.461694 2.156757 -1.851125 14 47 0 -0.946780 0.111124 -0.086975 15 47 0 -2.404035 -2.313508 0.153023 16 47 0 -2.334752 -0.684102 2.261876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402915 0.000000 3 C 2.421326 1.407665 0.000000 4 C 2.768262 2.425014 1.407757 0.000000 5 C 2.348690 2.768450 2.421494 1.402928 0.000000 6 N 1.363959 2.421586 2.811257 2.421441 1.363879 7 H 3.411932 2.171180 1.085985 2.171334 3.412115 8 H 1.084972 2.171072 3.414795 3.852693 3.314890 9 H 2.157455 1.084981 2.178527 3.420132 3.852813 10 H 3.852656 3.420002 2.178405 1.084999 2.157638 11 H 3.314950 3.852857 3.414906 2.171036 1.084946 12 Ag 3.158218 4.501759 5.053531 4.507502 3.166191 13 Ag 5.587115 6.959720 7.616151 7.070104 5.719631 14 Ag 5.710684 7.031023 7.544790 6.877174 5.526529 15 Ag 7.947338 9.108192 9.337994 8.452171 7.211726 16 Ag 7.443739 8.626101 9.189381 8.666144 7.489164 6 7 8 9 10 6 N 0.000000 7 H 3.897242 0.000000 8 H 2.091603 4.325242 0.000000 9 H 3.392290 2.523147 2.499759 0.000000 10 H 3.392287 2.523017 4.936638 4.337976 0.000000 11 H 2.091619 4.325367 4.177460 4.936769 2.499969 12 Ag 2.242474 6.139482 3.138430 5.308905 5.317900 13 Ag 4.853319 8.691639 5.256118 7.635525 7.815185 14 Ag 4.836542 8.608845 5.532952 7.784329 7.534725 15 Ag 6.928224 10.323690 7.970428 9.942744 8.846161 16 Ag 6.816438 10.166441 7.171308 9.234332 9.301331 11 12 13 14 15 11 H 0.000000 12 Ag 3.152891 0.000000 13 Ag 5.503803 2.705530 0.000000 14 Ag 5.190230 2.847964 2.744476 0.000000 15 Ag 6.610878 5.327584 5.269968 2.839019 0.000000 16 Ag 7.255739 5.275193 5.338128 2.841823 2.665900 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2870775 0.1044812 0.0888983 Leave Link 202 at Sat May 31 10:10:00 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.1220700352 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 10:10:00 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13226. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 10:10:11 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 10:10:12 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 10:10:13 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062196429548 Grad=3.783D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.54D-05 Max=1.26D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.89D-06 Max=1.21D-04 LinEq1: Iter= 2 NonCon= 1 RMS=3.39D-06 Max=1.24D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-06 Max=3.52D-05 LinEq1: Iter= 4 NonCon= 1 RMS=9.08D-07 Max=1.88D-05 LinEq1: Iter= 5 NonCon= 1 RMS=6.44D-07 Max=1.87D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.92D-07 Max=9.71D-06 LinEq1: Iter= 7 NonCon= 1 RMS=1.73D-07 Max=3.42D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.54D-08 Max=1.82D-06 LinEq1: Iter= 9 NonCon= 1 RMS=3.42D-08 Max=8.14D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.42D-08 Max=3.42D-07 LinEq1: Iter= 11 NonCon= 1 RMS=7.64D-09 Max=1.79D-07 LinEq1: Iter= 12 NonCon= 0 RMS=2.49D-09 Max=9.17D-08 Linear equations converged to 1.201D-08 1.201D-07 after 12 iterations. Angle between quadratic step and gradient= 31.03 degrees. ILin= 1 X=0.000D+00 Y=-9.770621964295D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622162591D+02 DE=-1.98D-05 ILin= 3 X=1.414D+00 Y=-9.770622128568D+02 DE=-1.64D-05 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.770621964292D+02 DE= 3.39D-10 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.770621499650D+02 DE= 4.65D-05 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.770620377910D+02 DE= 1.59D-04 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.770617862267D+02 DE= 4.10D-04 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.770612446157D+02 DE= 9.52D-04 Reject polynomial minimum 1.000D+00. ILin= 9 X=1.131D+01 Y=-9.770601070024D+02 DE= 2.09D-03 Reject polynomial minimum 1.000D+00. ILin=10 X=1.600D+01 Y=-9.770577549894D+02 DE= 4.44D-03 Reject polynomial minimum 1.000D+00. ILin=11 X=2.263D+01 Y=-9.770529429374D+02 DE= 9.25D-03 Reject polynomial minimum 1.000D+00. ILin=12 X=3.200D+01 Y=-9.770431684055D+02 DE= 1.90D-02 Reject polynomial minimum 1.000D+00. ILin=13 X=4.525D+01 Y=-9.770234162039D+02 DE= 3.88D-02 Reject polynomial minimum 1.000D+00. ILin=14 X=6.400D+01 Y=-9.769836635370D+02 DE= 7.85D-02 Reject polynomial minimum 1.000D+00. ILin=15 X=9.051D+01 Y=-9.769039648172D+02 DE= 1.58D-01 Reject polynomial minimum 1.000D+00. ILin=16 X=1.280D+02 Y=-9.767449285187D+02 DE= 3.17D-01 No minimum found in polynomial. The polynomial fit failed. Using point 2. An expanding polynomial of degree 16 produced 1.0000 Iteration 2 EE= -977.062216259140 Delta-E= -0.000019829592 Grad=1.182D-05 QCNR: CnvC1=1.18D-10 CnvC2=1.18D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.58D-08 Max=3.37D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-08 Max=3.37D-07 LinEq1: Iter= 2 NonCon= 1 RMS=9.60D-09 Max=3.75D-07 LinEq1: Iter= 3 NonCon= 1 RMS=4.17D-09 Max=9.68D-08 LinEq1: Iter= 4 NonCon= 1 RMS=3.06D-09 Max=8.71D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.37D-09 Max=2.89D-08 LinEq1: Iter= 6 NonCon= 1 RMS=6.90D-10 Max=2.12D-08 LinEq1: Iter= 7 NonCon= 1 RMS=4.18D-10 Max=1.41D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.08D-10 Max=6.07D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.24D-10 Max=3.53D-09 LinEq1: Iter= 10 NonCon= 1 RMS=5.61D-11 Max=1.85D-09 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-11 Max=5.03D-10 Linear equations converged to 1.182D-10 1.182D-09 after 11 iterations. Angle between quadratic step and gradient= 45.44 degrees. ILin= 1 X=0.000D+00 Y=-9.770622162591D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622162592D+02 DE=-1.96D-11 Iteration 3 EE= -977.062216259160 Delta-E= -0.000000000020 Grad=1.604D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062216259 a.u. after 3 cycles Convg = 0.1604D-06 41 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 10:32:03 2008, MaxMem= 62914560 cpu: 1305.1 (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= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13226. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 10:32:21 2008, MaxMem= 62914560 cpu: 17.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 10:32:22 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 10:34:04 2008, MaxMem= 62914560 cpu: 101.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.00866725D+00-1.51041738D-01 3.39449037D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025237 0.000025855 0.000010554 2 6 -0.000008189 0.000004897 0.000003018 3 6 0.000004187 -0.000015457 -0.000019363 4 6 0.000012656 0.000008258 -0.000003672 5 6 0.000009532 0.000043932 0.000014898 6 7 0.000019209 -0.000126096 -0.000048376 7 1 0.000001371 -0.000001381 -0.000010439 8 1 0.000001433 -0.000004970 0.000011938 9 1 0.000003174 -0.000005782 0.000003645 10 1 -0.000000204 0.000003894 -0.000013883 11 1 -0.000003236 0.000004519 -0.000002987 12 47 0.000036934 0.000100782 0.000014555 13 47 0.000005083 0.000030564 -0.000011913 14 47 -0.000021000 -0.000012920 0.000013742 15 47 -0.000020909 -0.000038550 -0.000010579 16 47 -0.000014803 -0.000017545 0.000048863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126096 RMS 0.000029725 Leave Link 716 at Sat May 31 10:34:05 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103199 RMS 0.000020156 Search for a local minimum. Step number 42 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 17 16 18 19 20 21 23 22 24 26 25 28 27 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Trust test= 9.65D-01 RLast= 1.79D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00015 0.00156 0.00213 0.00373 0.00626 Eigenvalues --- 0.01474 0.01958 0.02003 0.02018 0.02047 Eigenvalues --- 0.02065 0.02090 0.02193 0.02236 0.02380 Eigenvalues --- 0.02640 0.04395 0.06597 0.07068 0.08625 Eigenvalues --- 0.10211 0.15989 0.15998 0.16002 0.16003 Eigenvalues --- 0.16037 0.16603 0.21981 0.22032 0.22521 Eigenvalues --- 0.23553 0.35272 0.35364 0.35389 0.35400 Eigenvalues --- 0.35460 0.41173 0.41921 0.44566 0.45259 Eigenvalues --- 0.50286 0.515541000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.93088888D-07. Quartic linear search produced a step of -0.04070. Iteration 1 RMS(Cart)= 0.00135302 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65113 0.00000 0.00000 -0.00001 -0.00001 2.65111 R2 2.57751 0.00001 0.00000 0.00003 0.00003 2.57754 R3 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R4 2.66010 0.00001 0.00000 0.00002 0.00002 2.66012 R5 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R6 2.66028 -0.00001 0.00000 -0.00002 -0.00002 2.66026 R7 2.05221 0.00000 0.00000 0.00000 0.00000 2.05222 R8 2.65115 0.00001 0.00000 0.00003 0.00003 2.65118 R9 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R10 2.57736 -0.00003 0.00000 -0.00005 -0.00005 2.57731 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 4.23766 0.00002 0.00000 0.00012 0.00012 4.23778 R13 5.11271 0.00000 0.00004 -0.00067 -0.00063 5.11208 R14 5.38187 0.00006 -0.00003 0.00126 0.00122 5.38310 R15 5.18631 0.00002 0.00000 0.00053 0.00052 5.18683 R16 9.95880 0.00002 -0.00029 0.00253 0.00223 9.96103 R17 5.36497 0.00002 0.00000 0.00095 0.00096 5.36592 R18 5.37027 0.00004 0.00001 -0.00019 -0.00017 5.37009 R19 5.03782 0.00001 0.00003 -0.00030 -0.00027 5.03755 A1 2.13161 0.00000 0.00000 -0.00001 -0.00001 2.13161 A2 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A3 2.03960 0.00000 0.00000 0.00000 0.00000 2.03960 A4 2.07645 0.00000 0.00000 -0.00001 -0.00001 2.07644 A5 2.08952 0.00000 0.00000 0.00002 0.00002 2.08953 A6 2.11722 0.00000 0.00000 -0.00001 -0.00001 2.11721 A7 2.07577 0.00000 0.00000 0.00001 0.00001 2.07578 A8 2.10365 0.00000 0.00000 0.00000 0.00000 2.10364 A9 2.10376 0.00000 0.00000 0.00000 0.00000 2.10376 A10 2.07656 0.00000 0.00000 0.00000 0.00000 2.07655 A11 2.11686 0.00000 0.00000 -0.00001 0.00000 2.11685 A12 2.08977 0.00000 0.00000 0.00001 0.00001 2.08978 A13 2.13149 0.00000 0.00000 0.00000 0.00000 2.13148 A14 2.11193 0.00000 0.00000 0.00001 0.00001 2.11193 A15 2.03977 0.00000 0.00000 -0.00001 -0.00001 2.03976 A16 2.07450 0.00000 0.00000 0.00001 0.00001 2.07451 A17 2.09943 -0.00010 -0.00001 -0.00050 -0.00051 2.09892 A18 2.10908 0.00010 0.00001 0.00048 0.00049 2.10957 A19 2.74795 0.00002 0.00002 0.00057 0.00059 2.74854 A20 2.50256 -0.00002 -0.00002 -0.00060 -0.00062 2.50194 A21 1.33329 0.00002 0.00009 0.00063 0.00072 1.33401 A22 2.42675 0.00001 0.00012 0.00163 0.00175 2.42850 A23 2.54312 0.00001 0.00006 0.00023 0.00029 2.54341 A24 1.34159 0.00001 0.00007 -0.00030 -0.00022 1.34137 A25 2.42798 0.00001 -0.00003 -0.00158 -0.00161 2.42637 A26 2.56994 0.00000 0.00015 -0.00126 -0.00111 2.56883 D1 -0.00066 0.00000 0.00000 0.00001 0.00001 -0.00065 D2 3.13955 0.00000 0.00000 -0.00006 -0.00005 3.13949 D3 -3.13997 0.00000 0.00000 0.00003 0.00003 -3.13993 D4 0.00024 0.00000 0.00000 -0.00003 -0.00003 0.00021 D5 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00017 D6 -3.12127 0.00001 -0.00001 0.00043 0.00042 -3.12085 D7 3.13921 0.00000 0.00000 -0.00001 -0.00001 3.13920 D8 0.01812 0.00001 -0.00001 0.00040 0.00040 0.01852 D9 0.00075 0.00000 0.00000 -0.00005 -0.00005 0.00070 D10 3.14096 0.00000 0.00000 -0.00004 -0.00004 3.14092 D11 -3.13944 0.00000 0.00000 0.00002 0.00002 -3.13942 D12 0.00077 0.00000 0.00000 0.00003 0.00003 0.00080 D13 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D14 3.13973 0.00000 0.00000 0.00003 0.00003 3.13976 D15 -3.14024 0.00000 0.00000 0.00006 0.00005 -3.14019 D16 -0.00048 0.00000 0.00000 0.00003 0.00003 -0.00046 D17 -0.00084 0.00000 0.00000 -0.00004 -0.00004 -0.00088 D18 3.13812 0.00000 0.00001 -0.00003 -0.00003 3.13809 D19 -3.14063 0.00000 0.00000 -0.00001 -0.00001 -3.14064 D20 -0.00167 0.00000 0.00000 -0.00001 0.00000 -0.00167 D21 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D22 3.12192 -0.00001 0.00000 -0.00042 -0.00042 3.12150 D23 -3.13812 0.00000 0.00000 0.00000 -0.00001 -3.13813 D24 -0.01715 -0.00001 0.00000 -0.00043 -0.00043 -0.01758 D25 1.27088 0.00000 0.00012 0.00061 0.00073 1.27162 D26 -1.85685 -0.00001 0.00032 -0.00098 -0.00066 -1.85751 D27 -1.84979 0.00001 0.00012 0.00104 0.00115 -1.84864 D28 1.30565 -0.00001 0.00032 -0.00055 -0.00024 1.30542 D29 2.88298 -0.00001 0.00012 -0.00025 -0.00014 2.88285 D30 -0.82371 -0.00002 -0.00031 0.00174 0.00143 -0.82227 D31 1.42011 -0.00001 -0.00021 -0.00242 -0.00263 1.41748 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007291 0.001800 NO RMS Displacement 0.001353 0.001200 NO Predicted change in Energy=-1.470664D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 10:34:07 2008, MaxMem= 62914560 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.561406 1.495822 0.503487 2 6 0 5.924181 1.318521 0.785555 3 6 0 6.589655 0.196602 0.256409 4 6 0 5.866321 -0.711420 -0.539855 5 6 0 4.505543 -0.469748 -0.780941 6 7 0 3.859823 0.616473 -0.267849 7 1 0 7.644408 0.034893 0.458180 8 1 0 4.016469 2.349369 0.892929 9 1 0 6.444626 2.043715 1.402334 10 1 0 6.341422 -1.587748 -0.968283 11 1 0 3.917565 -1.146136 -1.392406 12 47 0 1.692286 0.982278 -0.711638 13 47 0 -0.461417 2.156749 -1.851930 14 47 0 -0.947018 0.110519 -0.088183 15 47 0 -2.407490 -2.312569 0.153817 16 47 0 -2.330894 -0.684298 2.263112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402909 0.000000 3 C 2.421324 1.407676 0.000000 4 C 2.768263 2.425020 1.407747 0.000000 5 C 2.348690 2.768457 2.421496 1.402942 0.000000 6 N 1.363976 2.421591 2.811248 2.421429 1.363853 7 H 3.411930 2.171188 1.085986 2.171324 3.412120 8 H 1.084972 2.171069 3.414798 3.852694 3.314884 9 H 2.157460 1.084982 2.178532 3.420132 3.852822 10 H 3.852657 3.420006 2.178393 1.084999 2.157655 11 H 3.314948 3.852864 3.414909 2.171053 1.084945 12 Ag 3.157864 4.501509 5.053575 4.507847 3.166638 13 Ag 5.586910 6.959513 7.616093 7.070233 5.719807 14 Ag 5.710680 7.031079 7.545037 6.877585 5.526938 15 Ag 7.949316 9.110470 9.341043 8.455815 7.215247 16 Ag 7.439960 8.622107 9.185806 8.663238 7.486599 6 7 8 9 10 6 N 0.000000 7 H 3.897234 0.000000 8 H 2.091619 4.325245 0.000000 9 H 3.392305 2.523147 2.499773 0.000000 10 H 3.392276 2.523000 4.936639 4.337972 0.000000 11 H 2.091591 4.325374 4.177450 4.936776 2.499997 12 Ag 2.242538 6.139525 3.137738 5.308508 5.318399 13 Ag 4.853337 8.691564 5.255741 7.635210 7.815415 14 Ag 4.836734 8.609113 5.532742 7.784298 7.535254 15 Ag 6.930823 10.326852 7.971650 9.944645 8.850308 16 Ag 6.813424 10.162759 7.167256 9.229992 9.298775 11 12 13 14 15 11 H 0.000000 12 Ag 3.153641 0.000000 13 Ag 5.504152 2.705196 0.000000 14 Ag 5.190794 2.848611 2.744753 0.000000 15 Ag 6.614960 5.330403 5.271151 2.839525 0.000000 16 Ag 7.253919 5.273765 5.338546 2.841732 2.665758 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2870156 0.1044807 0.0888849 Leave Link 202 at Sat May 31 10:34:09 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1124.0813582409 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 10:34:10 2008, MaxMem= 62914560 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= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13225. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 10:34:21 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 10:34:22 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 10:34:23 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062215551240 Grad=7.682D-04 QCNR: CnvC1=7.68D-09 CnvC2=7.68D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.11D-05 Max=2.89D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.62D-06 Max=6.10D-05 LinEq1: Iter= 2 NonCon= 1 RMS=1.13D-06 Max=4.19D-05 LinEq1: Iter= 3 NonCon= 1 RMS=6.46D-07 Max=2.35D-05 LinEq1: Iter= 4 NonCon= 1 RMS=2.97D-07 Max=7.86D-06 LinEq1: Iter= 5 NonCon= 1 RMS=2.21D-07 Max=5.34D-06 LinEq1: Iter= 6 NonCon= 1 RMS=1.59D-07 Max=3.75D-06 LinEq1: Iter= 7 NonCon= 1 RMS=6.73D-08 Max=2.34D-06 LinEq1: Iter= 8 NonCon= 1 RMS=3.99D-08 Max=1.34D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.99D-08 Max=5.09D-07 LinEq1: Iter= 10 NonCon= 1 RMS=7.25D-09 Max=1.73D-07 LinEq1: Iter= 11 NonCon= 0 RMS=2.88D-09 Max=3.43D-08 Linear equations converged to 7.682D-09 7.682D-08 after 11 iterations. Angle between quadratic step and gradient= 38.70 degrees. ILin= 1 X=0.000D+00 Y=-9.770622155512D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622164388D+02 DE=-8.88D-07 ILin= 3 X=1.414D+00 Y=-9.770622162865D+02 DE=-7.35D-07 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.062216438788 Delta-E= -0.000000887548 Grad=1.153D-05 QCNR: CnvC1=1.15D-10 CnvC2=1.15D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.48D-08 Max=1.21D-07 LinEq1: Iter= 1 NonCon= 1 RMS=5.17D-09 Max=1.85D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.38D-09 Max=4.75D-08 LinEq1: Iter= 3 NonCon= 1 RMS=1.01D-09 Max=2.18D-08 LinEq1: Iter= 4 NonCon= 1 RMS=6.76D-10 Max=2.03D-08 LinEq1: Iter= 5 NonCon= 1 RMS=2.95D-10 Max=6.30D-09 LinEq1: Iter= 6 NonCon= 1 RMS=1.35D-10 Max=3.10D-09 LinEq1: Iter= 7 NonCon= 1 RMS=6.81D-11 Max=1.50D-09 LinEq1: Iter= 8 NonCon= 1 RMS=3.70D-11 Max=1.26D-09 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-11 Max=7.55D-10 Linear equations converged to 1.153D-10 1.153D-09 after 9 iterations. Angle between quadratic step and gradient= 39.43 degrees. ILin= 1 X=0.000D+00 Y=-9.770622164388D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622164388D+02 DE=-1.52D-11 Iteration 3 EE= -977.062216438804 Delta-E= -0.000000000015 Grad=7.435D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062216439 a.u. after 3 cycles Convg = 0.7435D-07 25 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 10:47:00 2008, MaxMem= 62914560 cpu: 753.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13225. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 10:47:17 2008, MaxMem= 62914560 cpu: 17.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 10:47:18 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 10:49:00 2008, MaxMem= 62914560 cpu: 101.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.00864169D+00-1.50975629D-01 3.40084318D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016042 0.000016716 0.000008522 2 6 -0.000004916 0.000003076 -0.000002285 3 6 0.000004606 -0.000010772 -0.000012132 4 6 0.000006279 0.000008489 -0.000007356 5 6 0.000008234 0.000030741 0.000010264 6 7 0.000010118 -0.000084937 -0.000037783 7 1 0.000000650 -0.000001382 -0.000009778 8 1 0.000002222 -0.000004813 0.000012839 9 1 0.000002242 -0.000006483 0.000005168 10 1 -0.000001472 0.000004003 -0.000014865 11 1 -0.000003195 0.000004045 -0.000003293 12 47 0.000035240 0.000055565 0.000023474 13 47 -0.000017927 0.000026916 -0.000009484 14 47 -0.000002473 -0.000004284 0.000005777 15 47 -0.000005768 -0.000030311 -0.000026837 16 47 -0.000017799 -0.000006570 0.000057771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084937 RMS 0.000021912 Leave Link 716 at Sat May 31 10:49:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067263 RMS 0.000014038 Search for a local minimum. Step number 43 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 17 16 18 19 20 21 23 22 24 26 25 28 27 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Trust test= 1.22D+00 RLast= 5.39D-03 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00018 0.00131 0.00205 0.00628 0.00659 Eigenvalues --- 0.01423 0.01954 0.02002 0.02018 0.02047 Eigenvalues --- 0.02060 0.02094 0.02180 0.02211 0.02277 Eigenvalues --- 0.02843 0.03232 0.06619 0.07060 0.09196 Eigenvalues --- 0.10117 0.15984 0.15998 0.16001 0.16004 Eigenvalues --- 0.16047 0.16562 0.18433 0.22017 0.22044 Eigenvalues --- 0.23538 0.35272 0.35364 0.35389 0.35400 Eigenvalues --- 0.35460 0.41171 0.41916 0.44498 0.45246 Eigenvalues --- 0.50251 0.514701000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.89588249D-07. Quartic linear search produced a step of 0.28958. Iteration 1 RMS(Cart)= 0.00132674 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65111 0.00000 0.00000 0.00000 -0.00001 2.65111 R2 2.57754 0.00001 0.00001 0.00001 0.00002 2.57756 R3 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R4 2.66012 0.00001 0.00001 0.00002 0.00002 2.66014 R5 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R6 2.66026 -0.00001 -0.00001 -0.00001 -0.00002 2.66024 R7 2.05222 0.00000 0.00000 0.00000 0.00000 2.05222 R8 2.65118 0.00001 0.00001 0.00001 0.00002 2.65120 R9 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R10 2.57731 -0.00002 -0.00001 -0.00003 -0.00005 2.57726 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 4.23778 0.00001 0.00004 0.00015 0.00018 4.23796 R13 5.11208 0.00002 -0.00018 -0.00009 -0.00028 5.11180 R14 5.38310 0.00003 0.00035 0.00076 0.00112 5.38421 R15 5.18683 0.00002 0.00015 0.00042 0.00057 5.18740 R16 9.96103 0.00000 0.00065 0.00159 0.00223 9.96326 R17 5.36592 0.00001 0.00028 0.00034 0.00061 5.36654 R18 5.37009 0.00004 -0.00005 0.00075 0.00070 5.37079 R19 5.03755 0.00003 -0.00008 0.00004 -0.00003 5.03752 A1 2.13161 0.00000 0.00000 -0.00001 -0.00001 2.13160 A2 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A3 2.03960 0.00000 0.00000 0.00001 0.00001 2.03961 A4 2.07644 0.00000 0.00000 0.00000 0.00000 2.07643 A5 2.08953 0.00000 0.00000 0.00000 0.00001 2.08954 A6 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A7 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 A8 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A9 2.10376 0.00000 0.00000 0.00000 0.00000 2.10376 A10 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A11 2.11685 0.00000 0.00000 0.00000 0.00000 2.11685 A12 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A13 2.13148 0.00000 0.00000 0.00001 0.00000 2.13149 A14 2.11193 0.00000 0.00000 0.00000 0.00000 2.11193 A15 2.03976 0.00000 0.00000 0.00000 0.00000 2.03976 A16 2.07451 0.00000 0.00000 0.00000 0.00001 2.07451 A17 2.09892 -0.00007 -0.00015 -0.00024 -0.00039 2.09853 A18 2.10957 0.00007 0.00014 0.00023 0.00037 2.10994 A19 2.74854 0.00001 0.00017 -0.00013 0.00004 2.74858 A20 2.50194 -0.00001 -0.00018 0.00013 -0.00005 2.50189 A21 1.33401 0.00000 0.00021 -0.00048 -0.00027 1.33374 A22 2.42850 0.00000 0.00051 -0.00109 -0.00058 2.42792 A23 2.54341 0.00000 0.00008 -0.00071 -0.00063 2.54278 A24 1.34137 0.00001 -0.00007 -0.00029 -0.00035 1.34102 A25 2.42637 0.00002 -0.00047 0.00172 0.00126 2.42763 A26 2.56883 0.00000 -0.00032 -0.00104 -0.00136 2.56747 D1 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D2 3.13949 0.00000 -0.00002 -0.00002 -0.00004 3.13946 D3 -3.13993 0.00000 0.00001 0.00001 0.00002 -3.13992 D4 0.00021 0.00000 -0.00001 -0.00001 -0.00002 0.00019 D5 -0.00017 0.00000 0.00000 0.00003 0.00004 -0.00013 D6 -3.12085 0.00000 0.00012 0.00036 0.00048 -3.12037 D7 3.13920 0.00000 0.00000 0.00002 0.00002 3.13923 D8 0.01852 0.00000 0.00011 0.00035 0.00046 0.01898 D9 0.00070 0.00000 -0.00001 -0.00004 -0.00005 0.00065 D10 3.14092 0.00000 -0.00001 -0.00002 -0.00003 3.14089 D11 -3.13942 0.00000 0.00001 -0.00002 -0.00001 -3.13944 D12 0.00080 0.00000 0.00001 0.00000 0.00001 0.00081 D13 0.00003 0.00000 0.00002 0.00005 0.00007 0.00010 D14 3.13976 0.00000 0.00001 0.00004 0.00005 3.13981 D15 -3.14019 0.00000 0.00002 0.00003 0.00005 -3.14014 D16 -0.00046 0.00000 0.00001 0.00002 0.00003 -0.00043 D17 -0.00088 0.00000 -0.00001 -0.00002 -0.00003 -0.00091 D18 3.13809 0.00000 -0.00001 0.00000 -0.00001 3.13808 D19 -3.14064 0.00000 0.00000 -0.00001 -0.00002 -3.14066 D20 -0.00167 0.00000 0.00000 0.00001 0.00001 -0.00166 D21 0.00095 0.00000 0.00000 -0.00002 -0.00002 0.00092 D22 3.12150 -0.00001 -0.00012 -0.00035 -0.00047 3.12102 D23 -3.13813 0.00000 0.00000 -0.00004 -0.00004 -3.13817 D24 -0.01758 -0.00001 -0.00012 -0.00037 -0.00050 -0.01807 D25 1.27162 0.00000 0.00021 0.00014 0.00036 1.27197 D26 -1.85751 -0.00001 -0.00019 -0.00189 -0.00208 -1.85959 D27 -1.84864 0.00001 0.00033 0.00048 0.00081 -1.84783 D28 1.30542 -0.00001 -0.00007 -0.00156 -0.00163 1.30379 D29 2.88285 -0.00001 -0.00004 -0.00167 -0.00171 2.88114 D30 -0.82227 -0.00001 0.00042 0.00130 0.00171 -0.82056 D31 1.41748 0.00001 -0.00076 0.00270 0.00194 1.41942 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.007571 0.001800 NO RMS Displacement 0.001327 0.001200 NO Predicted change in Energy=-1.042984D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 10:49:04 2008, MaxMem= 62914560 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.561874 1.495976 0.503410 2 6 0 5.924791 1.318826 0.784872 3 6 0 6.590041 0.196719 0.255813 4 6 0 5.866331 -0.711650 -0.539695 5 6 0 4.505420 -0.470093 -0.780215 6 7 0 3.859942 0.616303 -0.267257 7 1 0 7.644906 0.035132 0.457099 8 1 0 4.017106 2.349660 0.892789 9 1 0 6.445532 2.044283 1.401093 10 1 0 6.341239 -1.588150 -0.967986 11 1 0 3.917149 -1.146748 -1.391102 12 47 0 1.692345 0.983088 -0.710431 13 47 0 -0.461072 2.157785 -1.850681 14 47 0 -0.947547 0.110489 -0.087943 15 47 0 -2.406271 -2.314109 0.153278 16 47 0 -2.334901 -0.684489 2.261693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402906 0.000000 3 C 2.421329 1.407688 0.000000 4 C 2.768264 2.425021 1.407737 0.000000 5 C 2.348683 2.768456 2.421495 1.402953 0.000000 6 N 1.363987 2.421594 2.811244 2.421420 1.363827 7 H 3.411935 2.171198 1.085987 2.171316 3.412122 8 H 1.084972 2.171065 3.414803 3.852695 3.314876 9 H 2.157462 1.084982 2.178540 3.420131 3.852821 10 H 3.852659 3.420008 2.178382 1.085000 2.157670 11 H 3.314941 3.852862 3.414906 2.171063 1.084945 12 Ag 3.157635 4.501360 5.053655 4.508153 3.167017 13 Ag 5.586566 6.959112 7.615858 7.070245 5.719937 14 Ag 5.711654 7.032134 7.545915 6.878148 5.527310 15 Ag 7.949490 9.110638 9.340686 8.454823 7.214103 16 Ag 7.443889 8.626516 9.189922 8.666528 7.489270 6 7 8 9 10 6 N 0.000000 7 H 3.897231 0.000000 8 H 2.091634 4.325251 0.000000 9 H 3.392314 2.523154 2.499776 0.000000 10 H 3.392266 2.522987 4.936641 4.337970 0.000000 11 H 2.091566 4.325374 4.177441 4.936775 2.500015 12 Ag 2.242634 6.139603 3.137251 5.308243 5.318817 13 Ag 4.853304 8.691282 5.255238 7.634664 7.815537 14 Ag 4.837349 8.610052 5.533850 7.785525 7.535665 15 Ag 6.930339 10.326540 7.972289 9.945202 8.848909 16 Ag 6.816431 10.167151 7.171329 9.234870 9.301765 11 12 13 14 15 11 H 0.000000 12 Ag 3.154246 0.000000 13 Ag 5.504541 2.705049 0.000000 14 Ag 5.190774 2.849202 2.745054 0.000000 15 Ag 6.613130 5.330681 5.272333 2.839849 0.000000 16 Ag 7.255669 5.275704 5.338669 2.842101 2.665740 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2870673 0.1044352 0.0888610 Leave Link 202 at Sat May 31 10:49:06 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.9939336997 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 10:49:06 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13225. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 10:49:17 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 10:49:18 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 10:49:19 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062215545479 Grad=8.215D-04 QCNR: CnvC1=8.21D-09 CnvC2=8.21D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.11D-05 Max=2.22D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-06 Max=2.14D-05 LinEq1: Iter= 2 NonCon= 1 RMS=7.68D-07 Max=2.75D-05 LinEq1: Iter= 3 NonCon= 1 RMS=4.82D-07 Max=1.30D-05 LinEq1: Iter= 4 NonCon= 1 RMS=2.93D-07 Max=7.16D-06 LinEq1: Iter= 5 NonCon= 1 RMS=2.08D-07 Max=4.42D-06 LinEq1: Iter= 6 NonCon= 1 RMS=1.36D-07 Max=3.05D-06 LinEq1: Iter= 7 NonCon= 1 RMS=5.92D-08 Max=9.63D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.68D-08 Max=5.60D-07 LinEq1: Iter= 9 NonCon= 1 RMS=2.07D-08 Max=6.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=8.69D-09 Max=1.59D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.19D-09 Max=7.44D-08 Linear equations converged to 8.215D-09 8.215D-08 after 11 iterations. Angle between quadratic step and gradient= 33.24 degrees. ILin= 1 X=0.000D+00 Y=-9.770622155455D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622165734D+02 DE=-1.03D-06 ILin= 3 X=1.414D+00 Y=-9.770622163971D+02 DE=-8.52D-07 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.770622155455D+02 DE=-1.77D-11 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.770622131369D+02 DE= 2.41D-06 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.770622073222D+02 DE= 8.22D-06 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.770621942818D+02 DE= 2.13D-05 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.770621662060D+02 DE= 4.93D-05 An expanding polynomial of degree 8 produced 1.0000 Iteration 2 EE= -977.062216573414 Delta-E= -0.000001027935 Grad=1.292D-05 QCNR: CnvC1=1.29D-10 CnvC2=1.29D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.60D-08 Max=8.15D-08 LinEq1: Iter= 1 NonCon= 1 RMS=3.17D-09 Max=8.99D-08 LinEq1: Iter= 2 NonCon= 1 RMS=1.60D-09 Max=5.23D-08 LinEq1: Iter= 3 NonCon= 1 RMS=8.89D-10 Max=1.83D-08 LinEq1: Iter= 4 NonCon= 1 RMS=4.78D-10 Max=1.43D-08 LinEq1: Iter= 5 NonCon= 1 RMS=2.19D-10 Max=7.03D-09 LinEq1: Iter= 6 NonCon= 1 RMS=8.78D-11 Max=1.83D-09 LinEq1: Iter= 7 NonCon= 1 RMS=5.08D-11 Max=1.32D-09 LinEq1: Iter= 8 NonCon= 0 RMS=3.00D-11 Max=1.08D-09 Linear equations converged to 1.292D-10 1.292D-09 after 8 iterations. Angle between quadratic step and gradient= 38.05 degrees. ILin= 1 X=0.000D+00 Y=-9.770622165734D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622165734D+02 DE=-1.89D-11 Iteration 3 EE= -977.062216573433 Delta-E= -0.000000000019 Grad=6.010D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062216573 a.u. after 3 cycles Convg = 0.6010D-07 29 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 11:04:31 2008, MaxMem= 62914560 cpu: 907.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13225. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 11:04:49 2008, MaxMem= 62914560 cpu: 17.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 11:04:49 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 11:06:31 2008, MaxMem= 62914560 cpu: 101.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.00766762D+00-1.51138175D-01 3.39802561D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006977 0.000010869 0.000006894 2 6 -0.000001728 0.000000354 -0.000006123 3 6 0.000003493 -0.000004755 -0.000004369 4 6 0.000000526 0.000007630 -0.000010780 5 6 0.000008928 0.000016306 0.000005790 6 7 -0.000003660 -0.000049157 -0.000025655 7 1 0.000000196 -0.000001163 -0.000009142 8 1 0.000002628 -0.000004960 0.000013228 9 1 0.000001722 -0.000007117 0.000005999 10 1 -0.000002733 0.000004508 -0.000015811 11 1 -0.000003105 0.000004444 -0.000004698 12 47 0.000028231 0.000021442 0.000025416 13 47 -0.000030562 0.000016362 0.000001827 14 47 0.000008600 0.000001906 0.000002486 15 47 0.000000868 -0.000014389 -0.000029753 16 47 -0.000006426 -0.000002280 0.000044691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049157 RMS 0.000015131 Leave Link 716 at Sat May 31 11:06:32 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044914 RMS 0.000009401 Search for a local minimum. Step number 44 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 17 16 18 19 20 21 23 22 24 26 25 28 27 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Trust test= 1.29D+00 RLast= 5.52D-03 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00015 0.00175 0.00240 0.00519 0.00587 Eigenvalues --- 0.01332 0.01923 0.01951 0.02005 0.02019 Eigenvalues --- 0.02050 0.02074 0.02102 0.02199 0.02255 Eigenvalues --- 0.02701 0.03169 0.06644 0.07034 0.08324 Eigenvalues --- 0.10130 0.15773 0.15997 0.16001 0.16005 Eigenvalues --- 0.16037 0.16056 0.16692 0.22013 0.22041 Eigenvalues --- 0.23525 0.35272 0.35365 0.35389 0.35400 Eigenvalues --- 0.35460 0.41174 0.41916 0.44498 0.45258 Eigenvalues --- 0.50253 0.514121000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.35800716D-07. Quartic linear search produced a step of 0.41039. Iteration 1 RMS(Cart)= 0.00666685 RMS(Int)= 0.00001683 Iteration 2 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65111 0.00000 0.00000 0.00000 0.00000 2.65110 R2 2.57756 0.00001 0.00001 0.00001 0.00002 2.57758 R3 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R4 2.66014 0.00000 0.00001 0.00001 0.00001 2.66016 R5 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R6 2.66024 0.00000 -0.00001 -0.00001 -0.00001 2.66022 R7 2.05222 0.00000 0.00000 0.00000 0.00000 2.05222 R8 2.65120 0.00000 0.00001 0.00000 0.00001 2.65121 R9 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R10 2.57726 -0.00001 -0.00002 -0.00002 -0.00004 2.57722 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 4.23796 0.00000 0.00007 0.00010 0.00017 4.23814 R13 5.11180 0.00003 -0.00011 0.00028 0.00017 5.11197 R14 5.38421 0.00001 0.00046 0.00024 0.00070 5.38491 R15 5.18740 0.00001 0.00023 0.00015 0.00038 5.18778 R16 9.96326 -0.00001 0.00092 -0.00179 -0.00088 9.96239 R17 5.36654 0.00000 0.00025 0.00021 0.00046 5.36700 R18 5.37079 0.00002 0.00029 0.00027 0.00056 5.37135 R19 5.03752 0.00003 -0.00001 0.00009 0.00008 5.03760 A1 2.13160 0.00000 0.00000 0.00000 -0.00001 2.13160 A2 2.11197 0.00000 0.00000 -0.00001 -0.00001 2.11196 A3 2.03961 0.00000 0.00000 0.00002 0.00002 2.03963 A4 2.07643 0.00000 0.00000 0.00001 0.00000 2.07644 A5 2.08954 0.00000 0.00000 -0.00001 0.00000 2.08954 A6 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A7 2.07578 0.00000 0.00000 -0.00001 -0.00001 2.07577 A8 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A9 2.10376 0.00000 0.00000 0.00001 0.00001 2.10377 A10 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A11 2.11685 0.00000 0.00000 0.00001 0.00000 2.11685 A12 2.08979 0.00000 0.00000 -0.00001 0.00000 2.08978 A13 2.13149 0.00000 0.00000 0.00001 0.00001 2.13150 A14 2.11193 0.00000 0.00000 -0.00001 -0.00001 2.11192 A15 2.03976 0.00000 0.00000 0.00000 0.00000 2.03976 A16 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A17 2.09853 -0.00004 -0.00016 -0.00017 -0.00033 2.09819 A18 2.10994 0.00004 0.00015 0.00017 0.00033 2.11027 A19 2.74858 0.00001 0.00002 -0.00045 -0.00043 2.74815 A20 2.50189 -0.00001 -0.00002 0.00047 0.00045 2.50234 A21 1.33374 0.00000 -0.00011 0.00100 0.00089 1.33463 A22 2.42792 0.00000 -0.00024 0.00160 0.00136 2.42929 A23 2.54278 0.00000 -0.00026 -0.00022 -0.00047 2.54231 A24 1.34102 0.00000 -0.00014 0.00033 0.00019 1.34120 A25 2.42763 0.00001 0.00052 0.00025 0.00076 2.42839 A26 2.56747 0.00000 -0.00056 -0.00044 -0.00100 2.56647 D1 -0.00065 0.00000 0.00000 -0.00002 -0.00002 -0.00067 D2 3.13946 0.00000 -0.00002 0.00003 0.00002 3.13948 D3 -3.13992 0.00000 0.00001 -0.00007 -0.00007 -3.13998 D4 0.00019 0.00000 -0.00001 -0.00002 -0.00003 0.00016 D5 -0.00013 0.00000 0.00002 0.00003 0.00004 -0.00009 D6 -3.12037 0.00000 0.00020 0.00008 0.00028 -3.12010 D7 3.13923 0.00000 0.00001 0.00008 0.00008 3.13931 D8 0.01898 0.00000 0.00019 0.00013 0.00032 0.01930 D9 0.00065 0.00000 -0.00002 0.00001 -0.00001 0.00063 D10 3.14089 0.00000 -0.00001 0.00001 0.00000 3.14089 D11 -3.13944 0.00000 -0.00001 -0.00005 -0.00005 -3.13949 D12 0.00081 0.00000 0.00000 -0.00004 -0.00004 0.00076 D13 0.00010 0.00000 0.00003 0.00000 0.00003 0.00012 D14 3.13981 0.00000 0.00002 0.00001 0.00004 3.13985 D15 -3.14014 0.00000 0.00002 -0.00001 0.00001 -3.14013 D16 -0.00043 0.00000 0.00001 0.00001 0.00002 -0.00040 D17 -0.00091 0.00000 -0.00001 0.00001 -0.00001 -0.00092 D18 3.13808 0.00000 0.00000 0.00001 0.00001 3.13809 D19 -3.14066 0.00000 -0.00001 -0.00001 -0.00002 -3.14067 D20 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D21 0.00092 0.00000 -0.00001 -0.00002 -0.00003 0.00090 D22 3.12102 0.00000 -0.00019 -0.00008 -0.00027 3.12075 D23 -3.13817 0.00000 -0.00002 -0.00003 -0.00004 -3.13821 D24 -0.01807 0.00000 -0.00020 -0.00008 -0.00029 -0.01836 D25 1.27197 0.00000 0.00015 -0.00782 -0.00767 1.26430 D26 -1.85959 -0.00001 -0.00085 -0.00844 -0.00930 -1.86889 D27 -1.84783 0.00000 0.00033 -0.00776 -0.00743 -1.85526 D28 1.30379 0.00000 -0.00067 -0.00839 -0.00906 1.29473 D29 2.88114 -0.00001 -0.00070 -0.00032 -0.00102 2.88013 D30 -0.82056 -0.00001 0.00070 -0.00125 -0.00054 -0.82111 D31 1.41942 0.00000 0.00080 -0.00146 -0.00067 1.41875 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.021697 0.001800 NO RMS Displacement 0.006666 0.001200 NO Predicted change in Energy=-8.027771D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 11:06:35 2008, MaxMem= 62914560 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.564515 1.499122 0.500606 2 6 0 5.927782 1.321724 0.780197 3 6 0 6.590910 0.196830 0.254382 4 6 0 5.864779 -0.713988 -0.536091 5 6 0 4.503656 -0.472006 -0.775015 6 7 0 3.860250 0.617080 -0.265228 7 1 0 7.645992 0.034987 0.454322 8 1 0 4.021341 2.354882 0.887647 9 1 0 6.450407 2.049098 1.392551 10 1 0 6.337980 -1.592698 -0.961739 11 1 0 3.913552 -1.150523 -1.382055 12 47 0 1.692258 0.985180 -0.705832 13 47 0 -0.461336 2.164290 -1.841396 14 47 0 -0.947878 0.109205 -0.087445 15 47 0 -2.409977 -2.314810 0.141797 16 47 0 -2.337344 -0.695352 2.258037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402904 0.000000 3 C 2.421337 1.407696 0.000000 4 C 2.768264 2.425017 1.407730 0.000000 5 C 2.348671 2.768445 2.421494 1.402960 0.000000 6 N 1.363997 2.421596 2.811248 2.421414 1.363805 7 H 3.411941 2.171206 1.085987 2.171314 3.412124 8 H 1.084972 2.171055 3.414807 3.852695 3.314871 9 H 2.157459 1.084983 2.178547 3.420127 3.852811 10 H 3.852659 3.420008 2.178379 1.085000 2.157675 11 H 3.314933 3.852851 3.414899 2.171061 1.084945 12 Ag 3.157449 4.501245 5.053741 4.508427 3.167354 13 Ag 5.584496 6.957262 7.615600 7.071636 5.721745 14 Ag 5.715255 7.035460 7.547043 6.876861 5.525376 15 Ag 7.957283 9.118671 9.345426 8.455397 7.213514 16 Ag 7.452512 8.635099 9.193713 8.665006 7.486560 6 7 8 9 10 6 N 0.000000 7 H 3.897234 0.000000 8 H 2.091656 4.325250 0.000000 9 H 3.392318 2.523161 2.499759 0.000000 10 H 3.392255 2.522991 4.936642 4.337972 0.000000 11 H 2.091546 4.325370 4.177443 4.936765 2.500007 12 Ag 2.242725 6.139688 3.136858 5.308023 5.319179 13 Ag 4.853273 8.690974 5.251513 7.631768 7.817893 14 Ag 4.838143 8.611250 5.539585 7.790263 7.532900 15 Ag 6.933786 10.331589 7.982742 9.955626 8.846806 16 Ag 6.819056 10.171224 7.184342 9.246927 9.296958 11 12 13 14 15 11 H 0.000000 12 Ag 3.154782 0.000000 13 Ag 5.508050 2.705138 0.000000 14 Ag 5.186176 2.849571 2.745258 0.000000 15 Ag 6.607927 5.332612 5.271868 2.840094 0.000000 16 Ag 7.247838 5.276970 5.338756 2.842397 2.665782 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2873488 0.1043539 0.0888151 Leave Link 202 at Sat May 31 11:06:37 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.8901500267 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 11:06:38 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13225. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 11:06:49 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 11:06:49 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 11:06:50 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062176568968 Grad=5.192D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=6.47D-05 Max=2.03D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.09D-06 Max=1.49D-04 LinEq1: Iter= 2 NonCon= 1 RMS=2.74D-06 Max=8.66D-05 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-06 Max=3.22D-05 LinEq1: Iter= 4 NonCon= 1 RMS=7.68D-07 Max=2.46D-05 LinEq1: Iter= 5 NonCon= 1 RMS=4.38D-07 Max=1.23D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.97D-07 Max=4.85D-06 LinEq1: Iter= 7 NonCon= 1 RMS=1.80D-07 Max=3.47D-06 LinEq1: Iter= 8 NonCon= 1 RMS=9.40D-08 Max=2.17D-06 LinEq1: Iter= 9 NonCon= 1 RMS=4.72D-08 Max=1.33D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-08 Max=3.52D-07 LinEq1: Iter= 11 NonCon= 1 RMS=9.72D-09 Max=2.34D-07 LinEq1: Iter= 12 NonCon= 1 RMS=3.42D-09 Max=1.26D-07 LinEq1: Iter= 13 NonCon= 0 RMS=1.29D-09 Max=1.83D-08 Linear equations converged to 1.201D-08 1.201D-07 after 13 iterations. Angle between quadratic step and gradient= 28.36 degrees. ILin= 1 X=0.000D+00 Y=-9.770621765690D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622166318D+02 DE=-4.01D-05 ILin= 3 X=1.414D+00 Y=-9.770622097579D+02 DE=-3.32D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.062216631825 Delta-E= -0.000040062857 Grad=1.352D-05 QCNR: CnvC1=1.35D-10 CnvC2=1.35D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.63D-08 Max=5.20D-07 LinEq1: Iter= 1 NonCon= 1 RMS=2.62D-08 Max=7.34D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.88D-08 Max=7.53D-07 LinEq1: Iter= 3 NonCon= 1 RMS=8.27D-09 Max=1.86D-07 LinEq1: Iter= 4 NonCon= 1 RMS=5.63D-09 Max=1.52D-07 LinEq1: Iter= 5 NonCon= 1 RMS=2.60D-09 Max=5.38D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.31D-09 Max=4.04D-08 LinEq1: Iter= 7 NonCon= 1 RMS=8.45D-10 Max=2.63D-08 LinEq1: Iter= 8 NonCon= 1 RMS=4.05D-10 Max=1.40D-08 LinEq1: Iter= 9 NonCon= 1 RMS=2.37D-10 Max=8.30D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-10 Max=2.40D-09 LinEq1: Iter= 11 NonCon= 0 RMS=3.90D-11 Max=1.12D-09 Linear equations converged to 1.352D-10 1.352D-09 after 11 iterations. Angle between quadratic step and gradient= 49.37 degrees. ILin= 1 X=0.000D+00 Y=-9.770622166318D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622166319D+02 DE=-2.57D-11 Iteration 3 EE= -977.062216631851 Delta-E= -0.000000000025 Grad=2.063D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062216632 a.u. after 3 cycles Convg = 0.2063D-06 29 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 11:21:38 2008, MaxMem= 62914560 cpu: 883.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13225. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 11:21:56 2008, MaxMem= 62914560 cpu: 17.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 11:21:56 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 11:23:40 2008, MaxMem= 62914560 cpu: 101.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.00540390D+00-1.52787215D-01 3.37147827D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001254 0.000004941 0.000005709 2 6 0.000000602 -0.000002724 -0.000005506 3 6 0.000001998 0.000000187 -0.000001921 4 6 -0.000003151 0.000005367 -0.000010775 5 6 0.000009417 0.000005835 -0.000000096 6 7 -0.000014852 -0.000021901 -0.000008924 7 1 0.000000176 -0.000001210 -0.000008820 8 1 0.000002445 -0.000004418 0.000011645 9 1 0.000001667 -0.000006906 0.000005146 10 1 -0.000002927 0.000004949 -0.000015635 11 1 -0.000002875 0.000005613 -0.000006009 12 47 0.000016280 0.000002795 0.000014815 13 47 -0.000028260 0.000003471 0.000013954 14 47 0.000009729 0.000008664 0.000002355 15 47 0.000011373 0.000000822 -0.000017843 16 47 -0.000000367 -0.000005485 0.000021905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028260 RMS 0.000009644 Leave Link 716 at Sat May 31 11:23:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022328 RMS 0.000005965 Search for a local minimum. Step number 45 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 17 16 18 19 20 21 23 22 24 26 25 28 27 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Trust test= 7.28D-01 RLast= 1.71D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00026 0.00118 0.00211 0.00402 0.00675 Eigenvalues --- 0.01243 0.01916 0.01975 0.02003 0.02018 Eigenvalues --- 0.02053 0.02066 0.02106 0.02197 0.02244 Eigenvalues --- 0.02632 0.03155 0.06666 0.06934 0.07385 Eigenvalues --- 0.10126 0.14893 0.15995 0.15999 0.16003 Eigenvalues --- 0.16008 0.16048 0.16985 0.22007 0.22043 Eigenvalues --- 0.23514 0.35271 0.35364 0.35389 0.35400 Eigenvalues --- 0.35460 0.41174 0.41918 0.44500 0.45255 Eigenvalues --- 0.50261 0.513951000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.59153588D-08. Quartic linear search produced a step of -0.21934. Iteration 1 RMS(Cart)= 0.00277905 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65110 0.00000 0.00000 -0.00001 0.00000 2.65110 R2 2.57758 0.00001 0.00000 0.00002 0.00001 2.57759 R3 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R4 2.66016 0.00000 0.00000 0.00000 0.00000 2.66016 R5 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R6 2.66022 0.00000 0.00000 0.00000 0.00000 2.66022 R7 2.05222 0.00000 0.00000 0.00000 0.00000 2.05222 R8 2.65121 0.00000 0.00000 0.00000 0.00000 2.65121 R9 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R10 2.57722 0.00000 0.00001 -0.00002 -0.00001 2.57721 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 4.23814 -0.00001 -0.00004 0.00001 -0.00003 4.23811 R13 5.11197 0.00002 -0.00004 0.00037 0.00033 5.11230 R14 5.38491 -0.00001 -0.00015 0.00011 -0.00004 5.38487 R15 5.18778 0.00000 -0.00008 -0.00001 -0.00010 5.18769 R16 9.96239 -0.00001 0.00019 -0.00165 -0.00145 9.96093 R17 5.36700 0.00000 -0.00010 -0.00020 -0.00031 5.36669 R18 5.37135 0.00001 -0.00012 0.00070 0.00057 5.37192 R19 5.03760 0.00001 -0.00002 0.00038 0.00036 5.03796 A1 2.13160 0.00000 0.00000 0.00000 0.00000 2.13160 A2 2.11196 0.00000 0.00000 -0.00002 -0.00001 2.11195 A3 2.03963 0.00000 0.00000 0.00001 0.00001 2.03964 A4 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A5 2.08954 0.00000 0.00000 -0.00001 0.00000 2.08953 A6 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A7 2.07577 0.00000 0.00000 -0.00001 -0.00001 2.07576 A8 2.10364 0.00000 0.00000 0.00000 0.00000 2.10365 A9 2.10377 0.00000 0.00000 0.00001 0.00000 2.10377 A10 2.07655 0.00000 0.00000 0.00001 0.00001 2.07656 A11 2.11685 0.00000 0.00000 0.00001 0.00001 2.11686 A12 2.08978 0.00000 0.00000 -0.00001 -0.00001 2.08977 A13 2.13150 0.00000 0.00000 0.00001 0.00000 2.13150 A14 2.11192 0.00000 0.00000 0.00000 0.00000 2.11192 A15 2.03976 0.00000 0.00000 0.00000 0.00000 2.03976 A16 2.07451 0.00000 0.00000 -0.00001 -0.00001 2.07451 A17 2.09819 -0.00002 0.00007 -0.00017 -0.00010 2.09809 A18 2.11027 0.00002 -0.00007 0.00018 0.00011 2.11038 A19 2.74815 0.00002 0.00009 0.00008 0.00018 2.74833 A20 2.50234 -0.00002 -0.00010 -0.00003 -0.00013 2.50221 A21 1.33463 -0.00001 -0.00019 -0.00003 -0.00023 1.33440 A22 2.42929 -0.00001 -0.00030 -0.00075 -0.00105 2.42824 A23 2.54231 0.00000 0.00010 -0.00010 0.00000 2.54230 A24 1.34120 0.00000 -0.00004 0.00038 0.00033 1.34154 A25 2.42839 0.00000 -0.00017 0.00159 0.00142 2.42981 A26 2.56647 0.00001 0.00022 0.00026 0.00048 2.56695 D1 -0.00067 0.00000 0.00001 0.00001 0.00002 -0.00066 D2 3.13948 0.00000 0.00000 0.00005 0.00005 3.13952 D3 -3.13998 0.00000 0.00001 -0.00002 0.00000 -3.13999 D4 0.00016 0.00000 0.00001 0.00002 0.00003 0.00019 D5 -0.00009 0.00000 -0.00001 0.00002 0.00001 -0.00008 D6 -3.12010 0.00000 -0.00006 0.00021 0.00015 -3.11995 D7 3.13931 0.00000 -0.00002 0.00004 0.00003 3.13934 D8 0.01930 0.00000 -0.00007 0.00024 0.00017 0.01947 D9 0.00063 0.00000 0.00000 -0.00001 -0.00001 0.00062 D10 3.14089 0.00000 0.00000 -0.00001 -0.00001 3.14088 D11 -3.13949 0.00000 0.00001 -0.00005 -0.00004 -3.13953 D12 0.00076 0.00000 0.00001 -0.00005 -0.00004 0.00072 D13 0.00012 0.00000 -0.00001 -0.00001 -0.00002 0.00011 D14 3.13985 0.00000 -0.00001 0.00001 0.00000 3.13985 D15 -3.14013 0.00000 0.00000 -0.00002 -0.00002 -3.14015 D16 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00041 D17 -0.00092 0.00000 0.00000 0.00004 0.00004 -0.00088 D18 3.13809 0.00000 0.00000 0.00005 0.00005 3.13815 D19 -3.14067 0.00000 0.00000 0.00002 0.00002 -3.14065 D20 -0.00166 0.00000 0.00000 0.00003 0.00003 -0.00163 D21 0.00090 0.00000 0.00001 -0.00004 -0.00004 0.00086 D22 3.12075 0.00000 0.00006 -0.00024 -0.00018 3.12057 D23 -3.13821 0.00000 0.00001 -0.00006 -0.00005 -3.13826 D24 -0.01836 0.00000 0.00006 -0.00026 -0.00019 -0.01855 D25 1.26430 0.00000 0.00168 0.00269 0.00438 1.26868 D26 -1.86889 0.00000 0.00204 0.00167 0.00371 -1.86518 D27 -1.85526 0.00000 0.00163 0.00289 0.00452 -1.85074 D28 1.29473 0.00000 0.00199 0.00187 0.00385 1.29859 D29 2.88013 0.00000 0.00022 -0.00134 -0.00112 2.87901 D30 -0.82111 0.00000 0.00012 -0.00091 -0.00079 -0.82190 D31 1.41875 0.00001 0.00015 0.00149 0.00163 1.42039 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.009254 0.001800 NO RMS Displacement 0.002779 0.001200 NO Predicted change in Energy=-4.893605D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 11:23:44 2008, MaxMem= 62914560 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.563687 1.497669 0.501870 2 6 0 5.926927 1.320663 0.781830 3 6 0 6.591016 0.197046 0.254497 4 6 0 5.865826 -0.712931 -0.537807 5 6 0 4.504660 -0.471425 -0.776968 6 7 0 3.860331 0.616433 -0.265736 7 1 0 7.646103 0.035538 0.454675 8 1 0 4.019802 2.352459 0.890057 9 1 0 6.448792 2.047347 1.395652 10 1 0 6.339771 -1.590652 -0.964667 11 1 0 3.915261 -1.149347 -1.385356 12 47 0 1.692420 0.984248 -0.706897 13 47 0 -0.461341 2.160996 -1.845011 14 47 0 -0.947755 0.110015 -0.086309 15 47 0 -2.408102 -2.314583 0.145919 16 47 0 -2.340512 -0.690455 2.258988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402902 0.000000 3 C 2.421338 1.407697 0.000000 4 C 2.768257 2.425012 1.407730 0.000000 5 C 2.348668 2.768442 2.421498 1.402960 0.000000 6 N 1.364003 2.421601 2.811257 2.421413 1.363801 7 H 3.411941 2.171208 1.085986 2.171315 3.412128 8 H 1.084972 2.171046 3.414803 3.852689 3.314872 9 H 2.157455 1.084984 2.178550 3.420124 3.852809 10 H 3.852653 3.420007 2.178382 1.085001 2.157669 11 H 3.314931 3.852849 3.414901 2.171060 1.084945 12 Ag 3.157355 4.501170 5.053732 4.508473 3.167427 13 Ag 5.585584 6.958190 7.615823 7.071158 5.721146 14 Ag 5.713801 7.034244 7.546972 6.877934 5.526655 15 Ag 7.953980 9.115487 9.343671 8.455214 7.213545 16 Ag 7.452738 8.635806 9.196621 8.669864 7.491421 6 7 8 9 10 6 N 0.000000 7 H 3.897242 0.000000 8 H 2.091668 4.325244 0.000000 9 H 3.392323 2.523167 2.499742 0.000000 10 H 3.392249 2.522999 4.936636 4.337975 0.000000 11 H 2.091541 4.325372 4.177448 4.936764 2.499996 12 Ag 2.242711 6.139678 3.136713 5.307915 5.319251 13 Ag 4.853517 8.691189 5.253370 7.633134 7.816968 14 Ag 4.838011 8.611190 5.537009 7.788348 7.534708 15 Ag 6.932068 10.329832 7.978281 9.951524 8.847755 16 Ag 6.821484 10.174236 7.182401 9.246230 9.303205 11 12 13 14 15 11 H 0.000000 12 Ag 3.154926 0.000000 13 Ag 5.506750 2.705313 0.000000 14 Ag 5.188684 2.849550 2.745205 0.000000 15 Ag 6.609652 5.331403 5.271099 2.839933 0.000000 16 Ag 7.254414 5.278791 5.338994 2.842700 2.665974 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2873535 0.1043395 0.0888162 Leave Link 202 at Sat May 31 11:23:46 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.8689767042 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 11:23:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13225. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 11:23:58 2008, MaxMem= 62914560 cpu: 10.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 11:23:59 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 11:24:00 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062209983612 Grad=2.123D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=2.68D-05 Max=8.20D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.92D-06 Max=4.48D-05 LinEq1: Iter= 2 NonCon= 1 RMS=1.12D-06 Max=4.63D-05 LinEq1: Iter= 3 NonCon= 1 RMS=6.64D-07 Max=2.20D-05 LinEq1: Iter= 4 NonCon= 1 RMS=3.70D-07 Max=8.04D-06 LinEq1: Iter= 5 NonCon= 1 RMS=2.23D-07 Max=6.56D-06 LinEq1: Iter= 6 NonCon= 1 RMS=1.33D-07 Max=3.41D-06 LinEq1: Iter= 7 NonCon= 1 RMS=8.91D-08 Max=2.06D-06 LinEq1: Iter= 8 NonCon= 1 RMS=2.56D-08 Max=4.61D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.42D-08 Max=2.70D-07 LinEq1: Iter= 10 NonCon= 1 RMS=6.36D-09 Max=2.16D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=8.77D-08 Linear equations converged to 1.201D-08 1.201D-07 after 11 iterations. Angle between quadratic step and gradient= 29.39 degrees. ILin= 1 X=0.000D+00 Y=-9.770622099836D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622166778D+02 DE=-6.69D-06 ILin= 3 X=1.414D+00 Y=-9.770622155292D+02 DE=-5.55D-06 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.062216677767 Delta-E= -0.000006694154 Grad=1.806D-05 QCNR: CnvC1=1.81D-10 CnvC2=1.81D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.47D-08 Max=1.32D-07 LinEq1: Iter= 1 NonCon= 1 RMS=9.77D-09 Max=3.24D-07 LinEq1: Iter= 2 NonCon= 1 RMS=4.77D-09 Max=2.02D-07 LinEq1: Iter= 3 NonCon= 1 RMS=2.18D-09 Max=3.93D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.74D-09 Max=6.87D-08 LinEq1: Iter= 5 NonCon= 1 RMS=5.83D-10 Max=1.41D-08 LinEq1: Iter= 6 NonCon= 1 RMS=3.27D-10 Max=1.06D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.93D-10 Max=6.62D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.02D-10 Max=2.23D-09 LinEq1: Iter= 9 NonCon= 1 RMS=6.58D-11 Max=2.50D-09 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-11 Max=4.19D-10 Linear equations converged to 1.806D-10 1.806D-09 after 10 iterations. Angle between quadratic step and gradient= 39.43 degrees. ILin= 1 X=0.000D+00 Y=-9.770622166778D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622166778D+02 DE=-3.98D-11 Iteration 3 EE= -977.062216677807 Delta-E= -0.000000000040 Grad=1.315D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062216678 a.u. after 3 cycles Convg = 0.1315D-06 26 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 11:37:07 2008, MaxMem= 62914560 cpu: 783.3 (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= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13225. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 11:37:24 2008, MaxMem= 62914560 cpu: 17.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 11:37:25 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 11:39:07 2008, MaxMem= 62914560 cpu: 101.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.00511862D+00-1.51955329D-01 3.37715190D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000171 0.000002769 0.000006244 2 6 0.000001145 -0.000003521 -0.000001898 3 6 0.000000059 0.000001168 -0.000003414 4 6 -0.000001691 0.000003361 -0.000010162 5 6 0.000005859 0.000003717 -0.000003660 6 7 -0.000011644 -0.000012245 -0.000004004 7 1 0.000000591 -0.000001396 -0.000008745 8 1 0.000001695 -0.000004559 0.000010003 9 1 0.000002224 -0.000006652 0.000003275 10 1 -0.000002577 0.000005320 -0.000014959 11 1 -0.000002905 0.000006390 -0.000007113 12 47 0.000003689 0.000004815 0.000008840 13 47 -0.000013700 0.000001304 0.000020857 14 47 0.000002771 0.000004459 0.000006452 15 47 0.000006172 0.000008361 -0.000003511 16 47 0.000008485 -0.000013290 0.000001796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020857 RMS 0.000007011 Leave Link 716 at Sat May 31 11:39:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015458 RMS 0.000003997 Search for a local minimum. Step number 46 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 17 16 18 19 20 21 23 22 24 26 25 28 27 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Trust test= 9.39D-01 RLast= 8.90D-03 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00026 0.00161 0.00166 0.00545 0.00672 Eigenvalues --- 0.01253 0.01926 0.02003 0.02018 0.02020 Eigenvalues --- 0.02058 0.02066 0.02116 0.02191 0.02235 Eigenvalues --- 0.02779 0.03289 0.06114 0.06672 0.07154 Eigenvalues --- 0.10122 0.14212 0.15995 0.15999 0.16002 Eigenvalues --- 0.16009 0.16055 0.17034 0.22004 0.22048 Eigenvalues --- 0.23506 0.35271 0.35364 0.35389 0.35400 Eigenvalues --- 0.35460 0.41185 0.41920 0.44498 0.45248 Eigenvalues --- 0.50264 0.513881000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.93752555D-08. Quartic linear search produced a step of -0.05018. Iteration 1 RMS(Cart)= 0.00061752 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R2 2.57759 0.00000 0.00000 0.00001 0.00001 2.57760 R3 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R4 2.66016 0.00000 0.00000 0.00000 0.00000 2.66016 R5 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R6 2.66022 0.00000 0.00000 0.00000 0.00000 2.66023 R7 2.05222 0.00000 0.00000 0.00000 0.00000 2.05221 R8 2.65121 0.00000 0.00000 0.00000 0.00000 2.65121 R9 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R10 2.57721 0.00000 0.00000 0.00000 0.00000 2.57721 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 4.23811 -0.00001 0.00000 -0.00006 -0.00006 4.23805 R13 5.11230 0.00001 -0.00002 0.00026 0.00024 5.11254 R14 5.38487 -0.00001 0.00000 -0.00020 -0.00019 5.38467 R15 5.18769 0.00000 0.00000 -0.00022 -0.00022 5.18747 R16 9.96093 -0.00001 0.00007 -0.00207 -0.00200 9.95894 R17 5.36669 0.00000 0.00002 -0.00024 -0.00023 5.36647 R18 5.37192 0.00000 -0.00003 0.00000 -0.00003 5.37190 R19 5.03796 0.00000 -0.00002 0.00016 0.00014 5.03810 A1 2.13160 0.00000 0.00000 0.00000 0.00000 2.13160 A2 2.11195 0.00000 0.00000 -0.00001 -0.00001 2.11194 A3 2.03964 0.00000 0.00000 0.00001 0.00001 2.03965 A4 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A5 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A6 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A7 2.07576 0.00000 0.00000 -0.00001 0.00000 2.07576 A8 2.10365 0.00000 0.00000 0.00000 0.00000 2.10365 A9 2.10377 0.00000 0.00000 0.00000 0.00000 2.10378 A10 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A11 2.11686 0.00000 0.00000 0.00001 0.00001 2.11686 A12 2.08977 0.00000 0.00000 -0.00001 -0.00001 2.08976 A13 2.13150 0.00000 0.00000 0.00000 0.00000 2.13151 A14 2.11192 0.00000 0.00000 0.00000 0.00000 2.11192 A15 2.03976 0.00000 0.00000 0.00000 0.00000 2.03976 A16 2.07451 0.00000 0.00000 -0.00001 -0.00001 2.07450 A17 2.09809 -0.00001 0.00001 -0.00007 -0.00006 2.09803 A18 2.11038 0.00002 -0.00001 0.00008 0.00007 2.11045 A19 2.74833 0.00001 -0.00001 0.00003 0.00003 2.74835 A20 2.50221 -0.00001 0.00001 0.00002 0.00002 2.50223 A21 1.33440 0.00000 0.00001 0.00035 0.00036 1.33476 A22 2.42824 0.00000 0.00005 0.00021 0.00026 2.42850 A23 2.54230 0.00000 0.00000 0.00073 0.00073 2.54303 A24 1.34154 0.00000 -0.00002 0.00055 0.00054 1.34208 A25 2.42981 -0.00001 -0.00007 -0.00029 -0.00036 2.42945 A26 2.56695 0.00001 -0.00002 0.00093 0.00090 2.56786 D1 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D2 3.13952 0.00000 0.00000 0.00003 0.00003 3.13955 D3 -3.13999 0.00000 0.00000 -0.00003 -0.00003 -3.14001 D4 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D5 -0.00008 0.00000 0.00000 0.00001 0.00000 -0.00008 D6 -3.11995 0.00000 -0.00001 0.00002 0.00001 -3.11994 D7 3.13934 0.00000 0.00000 0.00003 0.00003 3.13936 D8 0.01947 0.00000 -0.00001 0.00004 0.00003 0.01950 D9 0.00062 0.00000 0.00000 0.00001 0.00001 0.00063 D10 3.14088 0.00000 0.00000 0.00001 0.00001 3.14089 D11 -3.13953 0.00000 0.00000 -0.00003 -0.00002 -3.13956 D12 0.00072 0.00000 0.00000 -0.00003 -0.00003 0.00070 D13 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D14 3.13985 0.00000 0.00000 -0.00001 -0.00001 3.13985 D15 -3.14015 0.00000 0.00000 -0.00002 -0.00002 -3.14017 D16 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D17 -0.00088 0.00000 0.00000 0.00003 0.00002 -0.00085 D18 3.13815 0.00000 0.00000 0.00004 0.00003 3.13818 D19 -3.14065 0.00000 0.00000 0.00001 0.00001 -3.14064 D20 -0.00163 0.00000 0.00000 0.00002 0.00002 -0.00161 D21 0.00086 0.00000 0.00000 -0.00002 -0.00002 0.00085 D22 3.12057 0.00000 0.00001 -0.00003 -0.00002 3.12055 D23 -3.13826 0.00000 0.00000 -0.00003 -0.00002 -3.13829 D24 -0.01855 0.00000 0.00001 -0.00004 -0.00003 -0.01858 D25 1.26868 0.00000 -0.00022 0.00014 -0.00008 1.26860 D26 -1.86518 0.00000 -0.00019 0.00029 0.00011 -1.86508 D27 -1.85074 0.00000 -0.00023 0.00015 -0.00007 -1.85081 D28 1.29859 0.00000 -0.00019 0.00031 0.00011 1.29870 D29 2.87901 0.00000 0.00006 -0.00018 -0.00013 2.87888 D30 -0.82190 0.00000 0.00004 -0.00137 -0.00133 -0.82323 D31 1.42039 0.00000 -0.00008 -0.00115 -0.00123 1.41916 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002326 0.001800 NO RMS Displacement 0.000617 0.001200 YES Predicted change in Energy=-1.481612D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 31 11:39:11 2008, MaxMem= 62914560 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.563667 1.497737 0.501699 2 6 0 5.926915 1.320821 0.781670 3 6 0 6.591031 0.197131 0.254532 4 6 0 5.865858 -0.713003 -0.537608 5 6 0 4.504680 -0.471588 -0.776784 6 7 0 3.860322 0.616343 -0.265744 7 1 0 7.646124 0.035687 0.454732 8 1 0 4.019765 2.352571 0.889763 9 1 0 6.448756 2.047616 1.395382 10 1 0 6.339816 -1.590785 -0.964326 11 1 0 3.915290 -1.149649 -1.385026 12 47 0 1.692435 0.984143 -0.706867 13 47 0 -0.461485 2.160829 -1.845043 14 47 0 -0.947675 0.110284 -0.085950 15 47 0 -2.409331 -2.313529 0.144774 16 47 0 -2.339281 -0.691587 2.259533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402900 0.000000 3 C 2.421337 1.407695 0.000000 4 C 2.768254 2.425008 1.407731 0.000000 5 C 2.348667 2.768440 2.421500 1.402958 0.000000 6 N 1.364008 2.421605 2.811263 2.421413 1.363801 7 H 3.411940 2.171207 1.085985 2.171318 3.412129 8 H 1.084972 2.171039 3.414799 3.852686 3.314875 9 H 2.157452 1.084984 2.178549 3.420122 3.852807 10 H 3.852649 3.420006 2.178387 1.085001 2.157660 11 H 3.314932 3.852847 3.414903 2.171058 1.084945 12 Ag 3.157274 4.501102 5.053704 4.508482 3.167454 13 Ag 5.585610 6.958225 7.615925 7.071320 5.721328 14 Ag 5.713601 7.034070 7.546891 6.877937 5.526663 15 Ag 7.954611 9.116311 9.344623 8.456127 7.214262 16 Ag 7.452101 8.635037 9.195669 8.668839 7.490490 6 7 8 9 10 6 N 0.000000 7 H 3.897248 0.000000 8 H 2.091676 4.325238 0.000000 9 H 3.392325 2.523167 2.499729 0.000000 10 H 3.392244 2.523010 4.936633 4.337978 0.000000 11 H 2.091541 4.325373 4.177455 4.936762 2.499983 12 Ag 2.242677 6.139649 3.136605 5.307826 5.319275 13 Ag 4.853622 8.691290 5.253335 7.633125 7.817159 14 Ag 4.837898 8.611113 5.536725 7.788118 7.534766 15 Ag 6.932620 10.330879 7.978770 9.952352 8.848731 16 Ag 6.820762 10.173227 7.181966 9.245517 9.302073 11 12 13 14 15 11 H 0.000000 12 Ag 3.155004 0.000000 13 Ag 5.507000 2.705440 0.000000 14 Ag 5.188782 2.849447 2.745091 0.000000 15 Ag 6.610275 5.331455 5.270043 2.839813 0.000000 16 Ag 7.253433 5.278479 5.339470 2.842685 2.666047 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2873675 0.1043438 0.0888178 Leave Link 202 at Sat May 31 11:39:13 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.8797927352 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 11:39:13 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13226. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 11:39:24 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 11:39:25 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 11:39:26 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062216509794 Grad=3.376D-04 QCNR: CnvC1=3.38D-09 CnvC2=3.38D-08 LinEq1: Iter= 0 NonCon= 1 RMS=5.15D-06 Max=1.32D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.55D-07 Max=2.39D-05 LinEq1: Iter= 2 NonCon= 1 RMS=4.10D-07 Max=1.10D-05 LinEq1: Iter= 3 NonCon= 1 RMS=1.86D-07 Max=5.34D-06 LinEq1: Iter= 4 NonCon= 1 RMS=1.26D-07 Max=3.31D-06 LinEq1: Iter= 5 NonCon= 1 RMS=8.81D-08 Max=1.65D-06 LinEq1: Iter= 6 NonCon= 1 RMS=5.43D-08 Max=2.01D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.32D-08 Max=3.59D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.27D-08 Max=3.68D-07 LinEq1: Iter= 9 NonCon= 1 RMS=6.09D-09 Max=1.45D-07 LinEq1: Iter= 10 NonCon= 1 RMS=2.30D-09 Max=5.57D-08 LinEq1: Iter= 11 NonCon= 0 RMS=9.60D-10 Max=1.21D-08 Linear equations converged to 3.376D-09 3.376D-08 after 11 iterations. Angle between quadratic step and gradient= 37.38 degrees. ILin= 1 X=0.000D+00 Y=-9.770622165098D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622166940D+02 DE=-1.84D-07 ILin= 3 X=1.414D+00 Y=-9.770622166624D+02 DE=-1.53D-07 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.062216694028 Delta-E= -0.000000184235 Grad=5.474D-06 QCNR: CnvC1=5.47D-11 CnvC2=5.47D-10 LinEq1: Iter= 0 NonCon= 1 RMS=6.77D-09 Max=3.35D-08 LinEq1: Iter= 1 NonCon= 1 RMS=1.40D-09 Max=4.58D-08 LinEq1: Iter= 2 NonCon= 1 RMS=4.69D-10 Max=1.34D-08 LinEq1: Iter= 3 NonCon= 1 RMS=3.78D-10 Max=1.11D-08 LinEq1: Iter= 4 NonCon= 1 RMS=2.61D-10 Max=6.33D-09 LinEq1: Iter= 5 NonCon= 1 RMS=1.12D-10 Max=2.11D-09 LinEq1: Iter= 6 NonCon= 1 RMS=5.70D-11 Max=1.78D-09 LinEq1: Iter= 7 NonCon= 1 RMS=3.44D-11 Max=9.40D-10 LinEq1: Iter= 8 NonCon= 1 RMS=2.20D-11 Max=1.06D-09 LinEq1: Iter= 9 NonCon= 0 RMS=1.17D-11 Max=3.83D-10 Linear equations converged to 5.474D-11 5.474D-10 after 9 iterations. Angle between quadratic step and gradient= 39.03 degrees. ILin= 1 X=0.000D+00 Y=-9.770622166940D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770622166940D+02 DE=-4.77D-12 Iteration 3 EE= -977.062216694033 Delta-E= -0.000000000005 Grad=2.532D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062216694 a.u. after 3 cycles Convg = 0.2532D-07 25 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 11:51:42 2008, MaxMem= 62914560 cpu: 732.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13226. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 31 11:52:00 2008, MaxMem= 62914560 cpu: 17.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 11:52:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 11:53:43 2008, MaxMem= 62914560 cpu: 101.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.00519987D+00-1.52059152D-01 3.37402541D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000849 0.000000958 0.000005596 2 6 0.000000944 -0.000003554 0.000001290 3 6 -0.000000489 0.000000172 -0.000006310 4 6 -0.000000203 0.000002395 -0.000008790 5 6 0.000002370 0.000004665 -0.000005004 6 7 -0.000005812 -0.000009687 0.000000255 7 1 0.000000928 -0.000001548 -0.000008927 8 1 0.000001198 -0.000004274 0.000008691 9 1 0.000002537 -0.000006255 0.000002185 10 1 -0.000001814 0.000005374 -0.000014283 11 1 -0.000002665 0.000007016 -0.000007736 12 47 -0.000003526 0.000009867 0.000002454 13 47 -0.000003745 0.000003914 0.000020918 14 47 -0.000000188 0.000000585 0.000008788 15 47 0.000005012 0.000007462 0.000004832 16 47 0.000006302 -0.000017090 -0.000003958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020918 RMS 0.000006526 Leave Link 716 at Sat May 31 11:53:44 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012153 RMS 0.000003031 Search for a local minimum. Step number 47 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 17 16 18 19 20 21 23 22 24 26 25 28 27 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Trust test= 1.10D+00 RLast= 3.08D-03 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00026 0.00165 0.00214 0.00513 0.00656 Eigenvalues --- 0.01231 0.01911 0.01934 0.02003 0.02019 Eigenvalues --- 0.02048 0.02068 0.02098 0.02193 0.02243 Eigenvalues --- 0.02723 0.03144 0.05651 0.06736 0.07119 Eigenvalues --- 0.10088 0.12982 0.15996 0.16001 0.16002 Eigenvalues --- 0.16008 0.16071 0.17178 0.22012 0.22049 Eigenvalues --- 0.23514 0.35272 0.35365 0.35390 0.35400 Eigenvalues --- 0.35461 0.41186 0.41915 0.44486 0.45241 Eigenvalues --- 0.50239 0.513881000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.11020. Iteration 1 RMS(Cart)= 0.00032306 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65110 0.00000 0.00000 0.00000 0.00000 2.65109 R2 2.57760 0.00000 0.00000 0.00001 0.00001 2.57761 R3 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R4 2.66016 0.00000 0.00000 0.00000 0.00000 2.66016 R5 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R6 2.66023 0.00000 0.00000 0.00000 0.00000 2.66023 R7 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R8 2.65121 0.00000 0.00000 0.00000 0.00000 2.65121 R9 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R10 2.57721 0.00000 0.00000 0.00000 0.00000 2.57721 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 4.23805 0.00000 -0.00001 -0.00003 -0.00004 4.23801 R13 5.11254 0.00000 0.00003 0.00001 0.00003 5.11257 R14 5.38467 -0.00001 -0.00002 -0.00003 -0.00005 5.38462 R15 5.18747 0.00000 -0.00002 -0.00008 -0.00010 5.18737 R16 9.95894 0.00000 -0.00022 0.00014 -0.00008 9.95886 R17 5.36647 0.00000 -0.00002 -0.00008 -0.00010 5.36637 R18 5.37190 0.00000 0.00000 -0.00008 -0.00008 5.37181 R19 5.03810 -0.00001 0.00002 -0.00005 -0.00003 5.03807 A1 2.13160 0.00000 0.00000 0.00000 0.00000 2.13160 A2 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A3 2.03965 0.00000 0.00000 0.00000 0.00000 2.03965 A4 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A5 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A6 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A7 2.07576 0.00000 0.00000 0.00000 0.00000 2.07576 A8 2.10365 0.00000 0.00000 0.00000 0.00000 2.10365 A9 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A10 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A11 2.11686 0.00000 0.00000 0.00000 0.00000 2.11687 A12 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A13 2.13151 0.00000 0.00000 0.00000 0.00000 2.13151 A14 2.11192 0.00000 0.00000 0.00000 0.00000 2.11192 A15 2.03976 0.00000 0.00000 0.00000 0.00000 2.03975 A16 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A17 2.09803 -0.00001 -0.00001 -0.00008 -0.00009 2.09794 A18 2.11045 0.00001 0.00001 0.00008 0.00009 2.11053 A19 2.74835 0.00001 0.00000 0.00006 0.00006 2.74842 A20 2.50223 -0.00001 0.00000 -0.00005 -0.00004 2.50219 A21 1.33476 0.00000 0.00004 -0.00020 -0.00016 1.33461 A22 2.42850 0.00000 0.00003 -0.00039 -0.00036 2.42814 A23 2.54303 0.00000 0.00008 0.00025 0.00033 2.54336 A24 1.34208 0.00000 0.00006 0.00003 0.00009 1.34216 A25 2.42945 0.00000 -0.00004 -0.00017 -0.00021 2.42924 A26 2.56786 0.00000 0.00010 0.00023 0.00033 2.56818 D1 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D2 3.13955 0.00000 0.00000 -0.00001 -0.00001 3.13955 D3 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14002 D4 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00019 D5 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D6 -3.11994 0.00000 0.00000 0.00006 0.00006 -3.11988 D7 3.13936 0.00000 0.00000 0.00000 0.00000 3.13937 D8 0.01950 0.00000 0.00000 0.00006 0.00006 0.01956 D9 0.00063 0.00000 0.00000 0.00000 0.00000 0.00064 D10 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D11 -3.13956 0.00000 0.00000 0.00001 0.00000 -3.13955 D12 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D13 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D14 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D15 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D16 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D17 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D18 3.13818 0.00000 0.00000 0.00000 0.00001 3.13819 D19 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D20 -0.00161 0.00000 0.00000 0.00001 0.00001 -0.00160 D21 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D22 3.12055 0.00000 0.00000 -0.00006 -0.00006 3.12049 D23 -3.13829 0.00000 0.00000 -0.00001 -0.00001 -3.13830 D24 -0.01858 0.00000 0.00000 -0.00007 -0.00007 -0.01865 D25 1.26860 0.00000 -0.00001 0.00040 0.00039 1.26899 D26 -1.86508 0.00000 0.00001 0.00033 0.00034 -1.86473 D27 -1.85081 0.00000 -0.00001 0.00045 0.00045 -1.85036 D28 1.29870 0.00000 0.00001 0.00039 0.00040 1.29910 D29 2.87888 0.00000 -0.00001 -0.00013 -0.00014 2.87874 D30 -0.82323 0.00000 -0.00015 0.00021 0.00007 -0.82316 D31 1.41916 0.00000 -0.00014 0.00011 -0.00002 1.41913 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001231 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-4.421113D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4029 -DE/DX = 0.0 ! ! R2 R(1,6) 1.364 -DE/DX = 0.0 ! ! R3 R(1,8) 1.085 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4077 -DE/DX = 0.0 ! ! R5 R(2,9) 1.085 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4077 -DE/DX = 0.0 ! ! R7 R(3,7) 1.086 -DE/DX = 0.0 ! ! R8 R(4,5) 1.403 -DE/DX = 0.0 ! ! R9 R(4,10) 1.085 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3638 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0849 -DE/DX = 0.0 ! ! R12 R(6,12) 2.2427 -DE/DX = 0.0 ! ! R13 R(12,13) 2.7054 -DE/DX = 0.0 ! ! R14 R(12,14) 2.8494 -DE/DX = 0.0 ! ! R15 R(13,14) 2.7451 -DE/DX = 0.0 ! ! R16 R(13,15) 5.27 -DE/DX = 0.0 ! ! R17 R(14,15) 2.8398 -DE/DX = 0.0 ! ! R18 R(14,16) 2.8427 -DE/DX = 0.0 ! ! R19 R(15,16) 2.666 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1317 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.0051 -DE/DX = 0.0 ! ! A3 A(6,1,8) 116.8631 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.9715 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7212 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.3072 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.9323 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.5301 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.5376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9781 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.2873 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.7346 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1263 -DE/DX = 0.0 ! ! A14 A(4,5,11) 121.004 -DE/DX = 0.0 ! ! A15 A(6,5,11) 116.8695 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.8601 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.2082 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.9198 -DE/DX = 0.0 ! ! A19 A(6,12,13) 157.469 -DE/DX = 0.0 ! ! A20 A(6,12,14) 143.3675 -DE/DX = 0.0 ! ! A21 A(12,13,15) 76.4762 -DE/DX = 0.0 ! ! A22 A(12,14,15) 139.143 -DE/DX = 0.0 ! ! A23 A(13,14,16) 145.705 -DE/DX = 0.0 ! ! A24 A(13,15,16) 76.8953 -DE/DX = 0.0 ! ! A25 L(12,14,16,6,-1) 139.1972 -DE/DX = 0.0 ! ! A26 L(12,14,16,6,-2) 147.1273 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0378 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8832 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9095 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0115 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0044 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -178.7594 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.8723 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) 1.1173 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0363 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 179.9597 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8834 -DE/DX = 0.0 ! ! D12 D(9,2,3,7) 0.04 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.005 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 179.8999 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) -179.9183 -DE/DX = 0.0 ! ! D16 D(7,3,4,10) -0.0235 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0489 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 179.8044 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -179.9454 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0921 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0485 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 178.7943 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -179.8105 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -1.0647 -DE/DX = 0.0 ! ! D25 D(1,6,12,13) 72.6853 -DE/DX = 0.0 ! ! D26 D(1,6,12,14) -106.861 -DE/DX = 0.0 ! ! D27 D(5,6,12,13) -106.0437 -DE/DX = 0.0 ! ! D28 D(5,6,12,14) 74.41 -DE/DX = 0.0 ! ! D29 D(6,12,13,15) 164.9478 -DE/DX = 0.0 ! ! D30 D(6,12,14,15) -47.1674 -DE/DX = 0.0 ! ! D31 D(12,13,15,16) 81.3117 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 15 0.458 Angstoms. Leave Link 103 at Sat May 31 11:53:47 2008, MaxMem= 62914560 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.563667 1.497737 0.501699 2 6 0 5.926915 1.320821 0.781670 3 6 0 6.591031 0.197131 0.254532 4 6 0 5.865858 -0.713003 -0.537608 5 6 0 4.504680 -0.471588 -0.776784 6 7 0 3.860322 0.616343 -0.265744 7 1 0 7.646124 0.035687 0.454732 8 1 0 4.019765 2.352571 0.889763 9 1 0 6.448756 2.047616 1.395382 10 1 0 6.339816 -1.590785 -0.964326 11 1 0 3.915290 -1.149649 -1.385026 12 47 0 1.692435 0.984143 -0.706867 13 47 0 -0.461485 2.160829 -1.845043 14 47 0 -0.947675 0.110284 -0.085950 15 47 0 -2.409331 -2.313529 0.144774 16 47 0 -2.339281 -0.691587 2.259533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402900 0.000000 3 C 2.421337 1.407695 0.000000 4 C 2.768254 2.425008 1.407731 0.000000 5 C 2.348667 2.768440 2.421500 1.402958 0.000000 6 N 1.364008 2.421605 2.811263 2.421413 1.363801 7 H 3.411940 2.171207 1.085985 2.171318 3.412129 8 H 1.084972 2.171039 3.414799 3.852686 3.314875 9 H 2.157452 1.084984 2.178549 3.420122 3.852807 10 H 3.852649 3.420006 2.178387 1.085001 2.157660 11 H 3.314932 3.852847 3.414903 2.171058 1.084945 12 Ag 3.157274 4.501102 5.053704 4.508482 3.167454 13 Ag 5.585610 6.958225 7.615925 7.071320 5.721328 14 Ag 5.713601 7.034070 7.546891 6.877937 5.526663 15 Ag 7.954611 9.116311 9.344623 8.456127 7.214262 16 Ag 7.452101 8.635037 9.195669 8.668839 7.490490 6 7 8 9 10 6 N 0.000000 7 H 3.897248 0.000000 8 H 2.091676 4.325238 0.000000 9 H 3.392325 2.523167 2.499729 0.000000 10 H 3.392244 2.523010 4.936633 4.337978 0.000000 11 H 2.091541 4.325373 4.177455 4.936762 2.499983 12 Ag 2.242677 6.139649 3.136605 5.307826 5.319275 13 Ag 4.853622 8.691290 5.253335 7.633125 7.817159 14 Ag 4.837898 8.611113 5.536725 7.788118 7.534766 15 Ag 6.932620 10.330879 7.978770 9.952352 8.848731 16 Ag 6.820762 10.173227 7.181966 9.245517 9.302073 11 12 13 14 15 11 H 0.000000 12 Ag 3.155004 0.000000 13 Ag 5.507000 2.705440 0.000000 14 Ag 5.188782 2.849447 2.745091 0.000000 15 Ag 6.610275 5.331455 5.270043 2.839813 0.000000 16 Ag 7.253433 5.278479 5.339470 2.842685 2.666047 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2873675 0.1043438 0.0888178 Leave Link 202 at Sat May 31 11:53:49 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.49489 -10.36569 -10.36545 -10.34039 -10.33234 Alpha occ. eigenvalues -- -10.33217 -3.73592 -3.73556 -3.73179 -3.72231 Alpha occ. eigenvalues -- -3.72033 -2.37906 -2.37546 -2.37531 -2.37385 Alpha occ. eigenvalues -- -2.37288 -2.37246 -2.37154 -2.36943 -2.36912 Alpha occ. eigenvalues -- -2.36303 -2.36113 -2.35980 -2.35972 -2.35864 Alpha occ. eigenvalues -- -2.35667 -1.08765 -0.93408 -0.89824 -0.76529 Alpha occ. eigenvalues -- -0.75898 -0.66159 -0.61470 -0.59740 -0.56471 Alpha occ. eigenvalues -- -0.54741 -0.53453 -0.50540 -0.49574 -0.49342 Alpha occ. eigenvalues -- -0.48701 -0.48388 -0.48319 -0.47385 -0.47292 Alpha occ. eigenvalues -- -0.47015 -0.46583 -0.46141 -0.46099 -0.45816 Alpha occ. eigenvalues -- -0.45385 -0.45348 -0.45272 -0.45022 -0.44823 Alpha occ. eigenvalues -- -0.44543 -0.44361 -0.43933 -0.43800 -0.43501 Alpha occ. eigenvalues -- -0.43342 -0.42912 -0.42673 -0.41088 -0.39473 Alpha occ. eigenvalues -- -0.39264 -0.36903 -0.32672 Alpha virt. eigenvalues -- -0.22051 -0.20048 -0.18156 -0.16637 -0.14441 Alpha virt. eigenvalues -- -0.14036 -0.13735 -0.12037 -0.11270 -0.08801 Alpha virt. eigenvalues -- -0.08309 -0.07910 -0.07237 -0.06227 -0.04910 Alpha virt. eigenvalues -- -0.04574 -0.04499 -0.04081 -0.02902 -0.02525 Alpha virt. eigenvalues -- -0.01359 -0.00345 0.00258 0.00501 0.01072 Alpha virt. eigenvalues -- 0.01642 0.01899 0.02449 0.02609 0.03401 Alpha virt. eigenvalues -- 0.03586 0.05183 0.05753 0.07639 0.08409 Alpha virt. eigenvalues -- 0.08588 0.09119 0.10929 0.12023 0.13050 Alpha virt. eigenvalues -- 0.13941 0.14806 0.15901 0.18147 0.18812 Alpha virt. eigenvalues -- 0.21817 0.22096 0.23687 0.25690 0.26910 Alpha virt. eigenvalues -- 0.27842 0.28598 0.30173 0.31152 0.32031 Alpha virt. eigenvalues -- 0.34184 0.34842 0.38464 0.39937 0.40273 Alpha virt. eigenvalues -- 0.41062 0.42162 0.43500 0.44328 0.45554 Alpha virt. eigenvalues -- 0.46399 0.47640 0.49917 0.51668 0.52876 Alpha virt. eigenvalues -- 0.53793 0.54416 0.55666 0.56878 0.57509 Alpha virt. eigenvalues -- 0.58419 0.58671 0.59032 0.61541 0.61940 Alpha virt. eigenvalues -- 0.63038 0.64616 0.66207 0.67309 0.68761 Alpha virt. eigenvalues -- 0.70816 0.76623 0.83886 0.84603 0.90847 Alpha virt. eigenvalues -- 0.93153 0.94748 0.97406 0.98385 1.00608 Alpha virt. eigenvalues -- 1.04250 1.08593 1.10061 1.15046 1.28370 Alpha virt. eigenvalues -- 1.36848 1.47841 1.56963 1.70577 1.75727 Alpha virt. eigenvalues -- 2.60236 Molecular Orbital Coefficients 64 65 66 67 68 O O O O O EIGENVALUES -- -0.41088 -0.39473 -0.39264 -0.36903 -0.32672 1 1 C 1S 0.00085 0.00005 -0.01583 -0.00362 -0.00189 2 2S -0.00195 -0.00015 0.03988 0.00889 0.00429 3 3S -0.00033 -0.00095 0.03356 0.00324 -0.00946 4 4PX 0.03347 -0.09158 -0.13245 -0.02655 -0.01517 5 4PY 0.05166 -0.20214 -0.01262 -0.00780 -0.01836 6 4PZ -0.07673 0.31657 -0.04767 -0.02110 -0.01148 7 5PX 0.00885 -0.03626 -0.00965 -0.00858 -0.01491 8 5PY 0.01673 -0.07562 0.02564 0.00908 0.00808 9 5PZ -0.02957 0.11886 0.01228 -0.00124 0.00304 10 2 C 1S -0.00085 0.00005 0.01313 0.00358 0.00279 11 2S 0.00193 -0.00025 -0.03196 -0.00913 -0.00792 12 3S 0.00300 -0.00026 -0.05035 -0.00953 0.00010 13 4PX -0.05990 -0.08254 0.13649 0.03147 0.02178 14 4PY -0.10602 -0.18365 -0.01871 -0.00503 -0.00080 15 4PZ 0.16671 0.28767 0.02884 0.01054 0.00423 16 5PX -0.02056 -0.03307 0.03621 0.01005 0.00989 17 5PY -0.03776 -0.06729 -0.01784 -0.00559 -0.00691 18 5PZ 0.06025 0.10643 0.00009 0.00161 -0.00247 19 3 C 1S 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0.00000 0.00000 0.00000 158 4PZ -0.00014 0.00000 0.00000 0.00000 0.00000 159 5PX 0.00000 0.00088 0.00000 0.00000 0.00000 160 5PY -0.00004 0.00000 0.00000 0.00000 0.00000 161 5PZ 0.00091 -0.00001 0.00000 0.00000 0.00000 162 6PX -0.00001 -0.00006 0.00000 0.00000 0.00000 163 6PY -0.00006 0.00000 0.00000 0.00000 0.00000 164 6PZ -0.00001 0.00000 0.00000 0.00000 0.00000 165 7D 0 -0.00025 -0.00001 0.00000 0.00000 0.00000 166 7D+1 0.00000 -0.00025 0.00000 0.00000 0.00000 167 7D-1 0.00004 0.00001 0.00000 0.00000 0.00000 168 7D+2 0.00000 0.00001 0.00000 0.00000 0.00000 169 7D-2 0.00000 -0.00002 0.00000 0.00000 0.00000 170 8D 0 -0.00011 -0.00002 0.00000 0.00000 0.00000 171 8D+1 0.00001 -0.00027 0.00000 0.00000 0.00000 172 8D-1 0.00000 0.00002 0.00000 0.00000 0.00000 173 8D+2 0.00000 0.00001 0.00000 0.00000 0.00000 174 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 4PX 1.99673 157 4PY 0.00000 1.99748 158 4PZ 0.00000 0.00000 2.00226 159 5PX 0.00168 0.00000 0.00000 0.00565 160 5PY 0.00000 0.00123 0.00000 0.00000 0.00781 161 5PZ 0.00000 0.00000 -0.00070 0.00000 0.00000 162 6PX -0.00014 0.00000 0.00000 0.00040 0.00000 163 6PY 0.00000 -0.00009 0.00000 0.00000 0.00023 164 6PZ 0.00000 0.00000 -0.00024 0.00000 0.00000 165 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 166 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 167 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 168 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 169 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 170 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 171 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 172 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 173 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 174 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 5PZ 0.01731 162 6PX 0.00000 0.00123 163 6PY 0.00000 0.00000 0.00140 164 6PZ 0.00236 0.00000 0.00000 0.00294 165 7D 0 0.00000 0.00000 0.00000 0.00000 1.50513 166 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 167 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 168 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 169 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 170 8D 0 0.00000 0.00000 0.00000 0.00000 0.17795 171 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 172 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 173 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 174 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 7D+1 1.50519 167 7D-1 0.00000 1.49585 168 7D+2 0.00000 0.00000 1.51390 169 7D-2 0.00000 0.00000 0.00000 1.51559 170 8D 0 0.00000 0.00000 0.00000 0.00000 0.11735 171 8D+1 0.17697 0.00000 0.00000 0.00000 0.00000 172 8D-1 0.00000 0.17616 0.00000 0.00000 0.00000 173 8D+2 0.00000 0.00000 0.17837 0.00000 0.00000 174 8D-2 0.00000 0.00000 0.00000 0.17867 0.00000 171 172 173 174 171 8D+1 0.11602 172 8D-1 0.00000 0.11563 173 8D+2 0.00000 0.00000 0.11712 174 8D-2 0.00000 0.00000 0.00000 0.11741 Gross orbital populations: 1 1 1 C 1S 1.99813 2 2S 0.76091 3 3S 0.47901 4 4PX 0.92701 5 4PY 0.87270 6 4PZ 0.77985 7 5PX 0.04489 8 5PY 0.13792 9 5PZ 0.15872 10 2 C 1S 1.99818 11 2S 0.75008 12 3S 0.51825 13 4PX 0.91334 14 4PY 0.89308 15 4PZ 0.81430 16 5PX -0.01296 17 5PY 0.09467 18 5PZ 0.20008 19 3 C 1S 1.99818 20 2S 0.75829 21 3S 0.50973 22 4PX 0.95784 23 4PY 0.86204 24 4PZ 0.77145 25 5PX 0.14644 26 5PY 0.01832 27 5PZ 0.13021 28 4 C 1S 1.99818 29 2S 0.75009 30 3S 0.51743 31 4PX 0.91116 32 4PY 0.90305 33 4PZ 0.80653 34 5PX -0.02310 35 5PY 0.14742 36 5PZ 0.15780 37 5 C 1S 1.99813 38 2S 0.76080 39 3S 0.47847 40 4PX 0.93276 41 4PY 0.84155 42 4PZ 0.80541 43 5PX 0.05200 44 5PY 0.11477 45 5PZ 0.17883 46 6 N 1S 1.99872 47 2S 0.85370 48 3S 0.75027 49 4PX 1.11113 50 4PY 0.94945 51 4PZ 0.92281 52 5PX 0.35410 53 5PY 0.06295 54 5PZ 0.23458 55 7 H 1S 0.51749 56 2S 0.21837 57 8 H 1S 0.52212 58 2S 0.22644 59 9 H 1S 0.51624 60 2S 0.22780 61 10 H 1S 0.51633 62 2S 0.22834 63 11 H 1S 0.52237 64 2S 0.22750 65 12 Ag 1S 1.98571 66 2S 0.60927 67 3S 0.11083 68 4PX 1.99952 69 4PY 1.99784 70 4PZ 1.99792 71 5PX 0.16724 72 5PY 0.02883 73 5PZ 0.02892 74 6PX -0.01444 75 6PY 0.00764 76 6PZ 0.00351 77 7D 0 1.68639 78 7D+1 1.67673 79 7D-1 1.69501 80 7D+2 1.66366 81 7D-2 1.67528 82 8D 0 0.29621 83 8D+1 0.29533 84 8D-1 0.29752 85 8D+2 0.29328 86 8D-2 0.29717 87 13 Ag 1S 1.98754 88 2S 0.71696 89 3S 0.18463 90 4PX 1.99753 91 4PY 1.99772 92 4PZ 1.99775 93 5PX 0.02353 94 5PY 0.03437 95 5PZ 0.02994 96 6PX -0.00479 97 6PY -0.00152 98 6PZ -0.00053 99 7D 0 1.68858 100 7D+1 1.68310 101 7D-1 1.68371 102 7D+2 1.68288 103 7D-2 1.68101 104 8D 0 0.30125 105 8D+1 0.30072 106 8D-1 0.29803 107 8D+2 0.30067 108 8D-2 0.30110 109 14 Ag 1S 1.98669 110 2S 0.69372 111 3S -0.01787 112 4PX 1.99816 113 4PY 1.99823 114 4PZ 1.99812 115 5PX 0.10941 116 5PY 0.13666 117 5PZ 0.09932 118 6PX -0.00606 119 6PY -0.01227 120 6PZ -0.00538 121 7D 0 1.67648 122 7D+1 1.68280 123 7D-1 1.68019 124 7D+2 1.67512 125 7D-2 1.68042 126 8D 0 0.29739 127 8D+1 0.29767 128 8D-1 0.29711 129 8D+2 0.29728 130 8D-2 0.29704 131 15 Ag 1S 1.98858 132 2S 0.64738 133 3S 0.18574 134 4PX 1.99779 135 4PY 1.99774 136 4PZ 1.99762 137 5PX 0.02100 138 5PY 0.04698 139 5PZ 0.03142 140 6PX 0.00019 141 6PY -0.00002 142 6PZ -0.00443 143 7D 0 1.68430 144 7D+1 1.69428 145 7D-1 1.68117 146 7D+2 1.69058 147 7D-2 1.68645 148 8D 0 0.29933 149 8D+1 0.29987 150 8D-1 0.29954 151 8D+2 0.29935 152 8D-2 0.29808 153 16 Ag 1S 1.98860 154 2S 0.64783 155 3S 0.18342 156 4PX 1.99779 157 4PY 1.99766 158 4PZ 1.99770 159 5PX 0.01971 160 5PY 0.02504 161 5PZ 0.05355 162 6PX -0.00016 163 6PY -0.00289 164 6PZ -0.00049 165 7D 0 1.68534 166 7D+1 1.68534 167 7D-1 1.67676 168 7D+2 1.69383 169 7D-2 1.69542 170 8D 0 0.30019 171 8D+1 0.29895 172 8D-1 0.29915 173 8D+2 0.29878 174 8D-2 0.29908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.220669 0.469894 -0.071680 -0.023632 -0.175439 0.422292 2 C 0.469894 5.035026 0.519386 -0.051619 -0.023867 -0.046425 3 C -0.071680 0.519386 4.982356 0.519459 -0.072227 -0.031571 4 C -0.023632 -0.051619 0.519459 5.033790 0.470424 -0.046369 5 C -0.175439 -0.023867 -0.072227 0.470424 5.223158 0.424266 6 N 0.422292 -0.046425 -0.031571 -0.046369 0.424266 6.459598 7 H 0.004235 -0.025275 0.330973 -0.025145 0.004300 -0.000170 8 H 0.333943 -0.034779 0.005332 -0.000757 0.004193 -0.026801 9 H -0.021483 0.322521 -0.015915 0.004182 0.000681 0.003305 10 H 0.000680 0.004196 -0.015784 0.322367 -0.021623 0.003328 11 H 0.004184 -0.000755 0.005328 -0.034641 0.333602 -0.026581 12 Ag -0.004604 0.000762 -0.003155 0.000376 -0.004613 0.108644 13 Ag 0.000247 -0.000111 -0.000068 -0.000105 -0.000394 -0.004775 14 Ag -0.000248 0.000090 0.000058 0.000249 0.000216 -0.000828 15 Ag -0.000023 0.000006 -0.000001 -0.000025 0.000037 -0.000037 16 Ag 0.000106 -0.000022 0.000002 -0.000009 -0.000012 -0.000157 7 8 9 10 11 12 1 C 0.004235 0.333943 -0.021483 0.000680 0.004184 -0.004604 2 C -0.025275 -0.034779 0.322521 0.004196 -0.000755 0.000762 3 C 0.330973 0.005332 -0.015915 -0.015784 0.005328 -0.003155 4 C -0.025145 -0.000757 0.004182 0.322367 -0.034641 0.000376 5 C 0.004300 0.004193 0.000681 -0.021623 0.333602 -0.004613 6 N -0.000170 -0.026801 0.003305 0.003328 -0.026581 0.108644 7 H 0.450570 -0.000060 -0.001864 -0.001867 -0.000061 0.000250 8 H -0.000060 0.464898 0.000674 0.000002 -0.000111 0.002006 9 H -0.001864 0.000674 0.451108 -0.000081 0.000002 0.000837 10 H -0.001867 0.000002 -0.000081 0.451802 0.000697 0.000909 11 H -0.000061 -0.000111 0.000002 0.000697 0.466131 0.001679 12 Ag 0.000250 0.002006 0.000837 0.000909 0.001679 18.451888 13 Ag -0.000001 -0.000262 0.000018 0.000034 0.000232 0.159125 14 Ag -0.000022 0.000238 0.000049 0.000014 0.000105 0.085519 15 Ag 0.000000 -0.000005 0.000000 0.000003 0.000016 -0.000115 16 Ag 0.000000 0.000054 0.000002 0.000001 0.000036 -0.000119 13 14 15 16 1 C 0.000247 -0.000248 -0.000023 0.000106 2 C -0.000111 0.000090 0.000006 -0.000022 3 C -0.000068 0.000058 -0.000001 0.000002 4 C -0.000105 0.000249 -0.000025 -0.000009 5 C -0.000394 0.000216 0.000037 -0.000012 6 N -0.004775 -0.000828 -0.000037 -0.000157 7 H -0.000001 -0.000022 0.000000 0.000000 8 H -0.000262 0.000238 -0.000005 0.000054 9 H 0.000018 0.000049 0.000000 0.000002 10 H 0.000034 0.000014 0.000003 0.000001 11 H 0.000232 0.000105 0.000016 0.000036 12 Ag 0.159125 0.085519 -0.000115 -0.000119 13 Ag 18.601083 0.136822 -0.003819 -0.003855 14 Ag 0.136822 18.481506 0.078059 0.078399 15 Ag -0.003819 0.078059 18.549982 0.218897 16 Ag -0.003855 0.078399 0.218897 18.547274 Mulliken atomic charges: 1 1 C -0.159141 2 C -0.169029 3 C -0.152495 4 C -0.168547 5 C -0.162703 6 N -0.237720 7 H 0.264138 8 H 0.251434 9 H 0.255963 10 H 0.255322 11 H 0.250136 12 Ag 0.200611 13 Ag 0.115828 14 Ag 0.139775 15 Ag 0.157024 16 Ag 0.159403 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092293 2 C 0.086935 3 C 0.111643 4 C 0.086775 5 C 0.087434 6 N -0.237720 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.200611 13 Ag 0.115828 14 Ag 0.139775 15 Ag 0.157024 16 Ag 0.159403 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 7133.7788 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0967 Y= -0.3865 Z= 0.8576 Tot= 5.1828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9606 YY= -106.5199 ZZ= -112.5886 XY= 10.3013 XZ= -2.8267 YZ= -0.4931 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.7291 YY= -17.8302 ZZ= -23.8989 XY= 10.3013 XZ= -2.8267 YZ= -0.4931 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 123.9047 YYY= -61.3982 ZZZ= 35.6877 XYY= -99.1295 XXY= -29.4528 XXZ= 45.1411 XZZ= -123.6770 YZZ= -6.8546 YYZ= -13.8086 XYZ= 32.3419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4576.2530 YYYY= -1457.6785 ZZZZ= -1095.9056 XXXY= -522.8766 XXXZ= 469.8934 YYYX= -543.7835 YYYZ= 303.6805 ZZZX= 240.7810 ZZZY= 275.7217 XXYY= -1322.8545 XXZZ= -1394.5883 YYZZ= -420.9447 XXYZ= 263.0910 YYXZ= 149.2272 ZZXY= -209.5962 N-N= 1.123879792735D+03 E-N=-4.373311514063D+03 KE= 5.167278352094D+02 Orbital energies and kinetic energies (alpha): 1 2 64 O -0.41088 2.29917 65 O -0.39473 1.16310 66 O -0.39264 2.51160 67 O -0.36903 0.71557 68 O -0.32672 0.57996 69 V -0.22051 0.45177 70 V -0.20048 0.52180 71 V -0.18156 0.63283 72 V -0.16637 1.54594 73 V -0.14441 1.37474 Total kinetic energy from orbitals= 5.167278352094D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 31 11:53:51 2008, MaxMem= 62914560 cpu: 1.5 (Enter /usr/local/gaussian/g03/l9999.exe) 1\1\GINC-M64\FOpt\RB3LYP\LANL2DZ\C5H5Ag5N1(1+)\VNAMENSKIY\31-May-2008\ 0\\#P B3LYP/LANL2DZ OPT SCF=QC nosymm Freq=Raman Pop(Regular) Geom=All CHeck\\pyridine5Agp1 +1\\1,1\C,4.5636666071,1.4977368762,0.5016986595\ C,5.9269146822,1.3208212896,0.7816704631\C,6.591031443,0.1971313275,0. 2545323244\C,5.8658579191,-0.7130026018,-0.5376079341\C,4.5046804,-0.4 715877871,-0.7767844285\N,3.8603222006,0.616342947,-0.2657438765\H,7.6 46123679,0.035687188,0.4547322036\H,4.0197648276,2.35257121,0.88976313 84\H,6.4487559556,2.0476161189,1.3953818439\H,6.3398163006,-1.59078491 99,-0.9643263787\H,3.9152900037,-1.1496494121,-1.3850257008\Ag,1.69243 50567,0.9841427362,-0.7068674871\Ag,-0.4614853589,2.1608291271,-1.8450 428213\Ag,-0.9476747719,0.1102835658,-0.0859500531\Ag,-2.4093310893,-2 .3135287119,0.1447742172\Ag,-2.339281395,-0.6915870835,2.25953283\\Ver sion=IA32L-G03RevD.01\HF=-977.0622167\RMSD=0.000e+00\RMSF=6.526e-06\Th ermal=0.\Dipole=0.1394264,-0.4520578,0.4003862\PG=C01 [X(C5H5Ag5N1)]\\ @ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Leave Link 9999 at Sat May 31 11:53:52 2008, MaxMem= 62914560 cpu: 0.1 Job cpu time: 0 days 8 hours 22 minutes 1.7 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sat May 31 11:53:54 2008. (Enter /usr/local/gaussian/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,8=3,38=6/8; 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=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,8=3,38=5/8; 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 Sat May 31 11:53:55 2008, MaxMem= 62914560 cpu: 1.1 (Enter /usr/local/gaussian/g03/l101.exe) ---------------- pyridine5Agp1 +1 ---------------- Redundant internal coordinates taken from checkpoint file: pyridine5Agp1.chk Charge = 1 Multiplicity = 1 C,0,4.5636666071,1.4977368762,0.5016986595 C,0,5.9269146822,1.3208212896,0.7816704631 C,0,6.591031443,0.1971313275,0.2545323244 C,0,5.8658579191,-0.7130026018,-0.5376079341 C,0,4.5046804,-0.4715877871,-0.7767844285 N,0,3.8603222006,0.616342947,-0.2657438765 H,0,7.646123679,0.035687188,0.4547322036 H,0,4.0197648276,2.35257121,0.8897631384 H,0,6.4487559556,2.0476161189,1.3953818439 H,0,6.3398163006,-1.5907849199,-0.9643263787 H,0,3.9152900037,-1.1496494121,-1.3850257008 Ag,0,1.6924350567,0.9841427362,-0.7068674871 Ag,0,-0.4614853589,2.1608291271,-1.8450428213 Ag,0,-0.9476747719,0.1102835658,-0.0859500531 Ag,0,-2.4093310893,-2.3135287119,0.1447742172 Ag,0,-2.339281395,-0.6915870835,2.25953283 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 14 15 16 IAtWgt= 1 107 107 107 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 AtZEff= -1.0000000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Leave Link 101 at Sat May 31 11:53:55 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4029 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.364 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.085 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4077 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.085 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4077 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.086 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.403 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.085 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3638 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0849 calculate D2E/DX2 analytically ! ! R12 R(6,12) 2.2427 calculate D2E/DX2 analytically ! ! R13 R(12,13) 2.7054 calculate D2E/DX2 analytically ! ! R14 R(12,14) 2.8494 calculate D2E/DX2 analytically ! ! R15 R(13,14) 2.7451 calculate D2E/DX2 analytically ! ! R16 R(13,15) 5.27 calculate D2E/DX2 analytically ! ! R17 R(14,15) 2.8398 calculate D2E/DX2 analytically ! ! R18 R(14,16) 2.8427 calculate D2E/DX2 analytically ! ! R19 R(15,16) 2.666 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1317 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.0051 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 116.8631 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.9715 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7212 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 121.3072 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.9323 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.5301 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.5376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.9781 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.2873 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.7346 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1263 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 121.004 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 116.8695 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.8601 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.2082 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.9198 calculate D2E/DX2 analytically ! ! A19 A(6,12,13) 157.469 calculate D2E/DX2 analytically ! ! A20 A(6,12,14) 143.3675 calculate D2E/DX2 analytically ! ! A21 A(12,13,15) 76.4762 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 139.143 calculate D2E/DX2 analytically ! ! A23 A(13,14,16) 145.705 calculate D2E/DX2 analytically ! ! A24 A(13,15,16) 76.8953 calculate D2E/DX2 analytically ! ! A25 L(12,14,16,6,-1) 139.1972 calculate D2E/DX2 analytically ! ! A26 L(12,14,16,6,-2) 147.1273 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0378 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8832 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9095 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0115 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0044 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -178.7594 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8723 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) 1.1173 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0363 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 179.9597 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8834 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,7) 0.04 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.005 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 179.8999 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,5) -179.9183 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,10) -0.0235 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.0489 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) 179.8044 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) -179.9454 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) -0.0921 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0485 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) 178.7943 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) -179.8105 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,12) -1.0647 calculate D2E/DX2 analytically ! ! D25 D(1,6,12,13) 72.6853 calculate D2E/DX2 analytically ! ! D26 D(1,6,12,14) -106.861 calculate D2E/DX2 analytically ! ! D27 D(5,6,12,13) -106.0437 calculate D2E/DX2 analytically ! ! D28 D(5,6,12,14) 74.41 calculate D2E/DX2 analytically ! ! D29 D(6,12,13,15) 164.9478 calculate D2E/DX2 analytically ! ! D30 D(6,12,14,15) -47.1674 calculate D2E/DX2 analytically ! ! D31 D(12,13,15,16) 81.3117 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 Sat May 31 11:53:56 2008, MaxMem= 62914560 cpu: 0.1 (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 Sat May 31 11:53:57 2008, MaxMem= 62914560 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 4.563667 1.497737 0.501699 2 6 0 5.926915 1.320821 0.781670 3 6 0 6.591031 0.197131 0.254532 4 6 0 5.865858 -0.713003 -0.537608 5 6 0 4.504680 -0.471588 -0.776784 6 7 0 3.860322 0.616343 -0.265744 7 1 0 7.646124 0.035687 0.454732 8 1 0 4.019765 2.352571 0.889763 9 1 0 6.448756 2.047616 1.395382 10 1 0 6.339816 -1.590785 -0.964326 11 1 0 3.915290 -1.149649 -1.385026 12 47 0 1.692435 0.984143 -0.706867 13 47 0 -0.461485 2.160829 -1.845043 14 47 0 -0.947675 0.110284 -0.085950 15 47 0 -2.409331 -2.313529 0.144774 16 47 0 -2.339281 -0.691587 2.259533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402900 0.000000 3 C 2.421337 1.407695 0.000000 4 C 2.768254 2.425008 1.407731 0.000000 5 C 2.348667 2.768440 2.421500 1.402958 0.000000 6 N 1.364008 2.421605 2.811263 2.421413 1.363801 7 H 3.411940 2.171207 1.085985 2.171318 3.412129 8 H 1.084972 2.171039 3.414799 3.852686 3.314875 9 H 2.157452 1.084984 2.178549 3.420122 3.852807 10 H 3.852649 3.420006 2.178387 1.085001 2.157660 11 H 3.314932 3.852847 3.414903 2.171058 1.084945 12 Ag 3.157274 4.501102 5.053704 4.508482 3.167454 13 Ag 5.585610 6.958225 7.615925 7.071320 5.721328 14 Ag 5.713601 7.034070 7.546891 6.877937 5.526663 15 Ag 7.954611 9.116311 9.344623 8.456127 7.214262 16 Ag 7.452101 8.635037 9.195669 8.668839 7.490490 6 7 8 9 10 6 N 0.000000 7 H 3.897248 0.000000 8 H 2.091676 4.325238 0.000000 9 H 3.392325 2.523167 2.499729 0.000000 10 H 3.392244 2.523010 4.936633 4.337978 0.000000 11 H 2.091541 4.325373 4.177455 4.936762 2.499983 12 Ag 2.242677 6.139649 3.136605 5.307826 5.319275 13 Ag 4.853622 8.691290 5.253335 7.633125 7.817159 14 Ag 4.837898 8.611113 5.536725 7.788118 7.534766 15 Ag 6.932620 10.330879 7.978770 9.952352 8.848731 16 Ag 6.820762 10.173227 7.181966 9.245517 9.302073 11 12 13 14 15 11 H 0.000000 12 Ag 3.155004 0.000000 13 Ag 5.507000 2.705440 0.000000 14 Ag 5.188782 2.849447 2.745091 0.000000 15 Ag 6.610275 5.331455 5.270043 2.839813 0.000000 16 Ag 7.253433 5.278479 5.339470 2.842685 2.666047 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1+) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2873675 0.1043438 0.0888178 Leave Link 202 at Sat May 31 11:53:58 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.8797927352 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 11:53:59 2008, MaxMem= 62914560 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= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13226. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 11:54:10 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 31 11:54:11 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine5Agp1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 11:54:12 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062216694032 Grad=2.532D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062216694 a.u. after 1 cycles Convg = 0.2532D-07 1 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 11:54:54 2008, MaxMem= 62914560 cpu: 37.3 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 174 NOA= 68 NOB= 68 NVA= 106 NVB= 106 Leave Link 801 at Sat May 31 11:54:55 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 16. Will process 17 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13226. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat May 31 11:55:13 2008, MaxMem= 62914560 cpu: 17.5 (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 Sat May 31 11:55:13 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 16. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914462. G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sat May 31 12:06:58 2008, MaxMem= 62914560 cpu: 701.8 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTT 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= 62914454 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 51 degrees of freedom in the 1st order CPHF. 51 vectors were produced by pass 0. AX will form 51 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 44 vectors were produced by pass 5. 10 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.05D-15 Conv= 1.00D-12. Inverted reduced A of dimension 303 with in-core refinement. Isotropic polarizability for W= 0.000000 238.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat May 31 12:26:22 2008, MaxMem= 62914560 cpu: 1158.8 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.49489 -10.36569 -10.36545 -10.34039 -10.33234 Alpha occ. eigenvalues -- -10.33217 -3.73592 -3.73556 -3.73179 -3.72231 Alpha occ. eigenvalues -- -3.72033 -2.37906 -2.37546 -2.37531 -2.37385 Alpha occ. eigenvalues -- -2.37288 -2.37246 -2.37154 -2.36943 -2.36912 Alpha occ. eigenvalues -- -2.36303 -2.36113 -2.35980 -2.35972 -2.35864 Alpha occ. eigenvalues -- -2.35667 -1.08765 -0.93408 -0.89824 -0.76529 Alpha occ. eigenvalues -- -0.75898 -0.66159 -0.61470 -0.59740 -0.56471 Alpha occ. eigenvalues -- -0.54741 -0.53453 -0.50540 -0.49574 -0.49342 Alpha occ. eigenvalues -- -0.48701 -0.48388 -0.48319 -0.47385 -0.47292 Alpha occ. eigenvalues -- -0.47015 -0.46583 -0.46141 -0.46099 -0.45816 Alpha occ. eigenvalues -- -0.45385 -0.45348 -0.45272 -0.45022 -0.44823 Alpha occ. eigenvalues -- -0.44543 -0.44361 -0.43933 -0.43800 -0.43501 Alpha occ. eigenvalues -- -0.43342 -0.42912 -0.42673 -0.41088 -0.39473 Alpha occ. eigenvalues -- -0.39264 -0.36903 -0.32672 Alpha virt. eigenvalues -- -0.22051 -0.20048 -0.18156 -0.16637 -0.14441 Alpha virt. eigenvalues -- -0.14036 -0.13735 -0.12037 -0.11270 -0.08801 Alpha virt. eigenvalues -- -0.08309 -0.07910 -0.07237 -0.06227 -0.04910 Alpha virt. eigenvalues -- -0.04574 -0.04499 -0.04081 -0.02902 -0.02525 Alpha virt. eigenvalues -- -0.01359 -0.00345 0.00258 0.00501 0.01072 Alpha virt. eigenvalues -- 0.01642 0.01899 0.02449 0.02609 0.03401 Alpha virt. eigenvalues -- 0.03586 0.05183 0.05753 0.07639 0.08409 Alpha virt. eigenvalues -- 0.08588 0.09119 0.10929 0.12023 0.13050 Alpha virt. eigenvalues -- 0.13941 0.14806 0.15901 0.18147 0.18812 Alpha virt. eigenvalues -- 0.21817 0.22096 0.23687 0.25690 0.26910 Alpha virt. eigenvalues -- 0.27842 0.28598 0.30173 0.31152 0.32031 Alpha virt. eigenvalues -- 0.34184 0.34842 0.38464 0.39937 0.40273 Alpha virt. eigenvalues -- 0.41062 0.42162 0.43500 0.44328 0.45554 Alpha virt. eigenvalues -- 0.46399 0.47640 0.49917 0.51668 0.52876 Alpha virt. eigenvalues -- 0.53793 0.54416 0.55666 0.56878 0.57509 Alpha virt. eigenvalues -- 0.58419 0.58671 0.59032 0.61541 0.61940 Alpha virt. eigenvalues -- 0.63038 0.64616 0.66207 0.67309 0.68761 Alpha virt. eigenvalues -- 0.70816 0.76623 0.83886 0.84603 0.90847 Alpha virt. eigenvalues -- 0.93153 0.94748 0.97406 0.98385 1.00608 Alpha virt. eigenvalues -- 1.04250 1.08593 1.10061 1.15046 1.28370 Alpha virt. eigenvalues -- 1.36848 1.47841 1.56963 1.70577 1.75727 Alpha virt. eigenvalues -- 2.60236 Molecular Orbital Coefficients 64 65 66 67 68 O O O O O EIGENVALUES -- -0.41088 -0.39473 -0.39264 -0.36903 -0.32672 1 1 C 1S 0.00085 0.00005 -0.01583 -0.00362 -0.00189 2 2S -0.00195 -0.00015 0.03988 0.00889 0.00429 3 3S -0.00033 -0.00095 0.03356 0.00324 -0.00946 4 4PX 0.03347 -0.09158 -0.13245 -0.02655 -0.01517 5 4PY 0.05166 -0.20214 -0.01262 -0.00780 -0.01836 6 4PZ -0.07673 0.31657 -0.04767 -0.02110 -0.01148 7 5PX 0.00885 -0.03626 -0.00965 -0.00858 -0.01491 8 5PY 0.01673 -0.07562 0.02564 0.00908 0.00808 9 5PZ -0.02957 0.11886 0.01228 -0.00124 0.00304 10 2 C 1S -0.00085 0.00005 0.01313 0.00358 0.00279 11 2S 0.00193 -0.00025 -0.03196 -0.00913 -0.00792 12 3S 0.00300 -0.00026 -0.05035 -0.00953 0.00010 13 4PX -0.05990 -0.08254 0.13649 0.03147 0.02178 14 4PY -0.10602 -0.18365 -0.01871 -0.00503 -0.00080 15 4PZ 0.16671 0.28767 0.02884 0.01054 0.00423 16 5PX -0.02056 -0.03307 0.03621 0.01005 0.00989 17 5PY -0.03776 -0.06729 -0.01784 -0.00559 -0.00691 18 5PZ 0.06025 0.10643 0.00009 0.00161 -0.00247 19 3 C 1S 0.00019 0.00003 -0.00184 0.00047 0.00125 20 2S -0.00047 -0.00002 0.00401 -0.00114 -0.00301 21 3S 0.00022 -0.00042 -0.01960 -0.01198 -0.01895 22 4PX -0.07411 0.00001 -0.05142 -0.00914 0.00097 23 4PY -0.17747 -0.00019 0.00665 -0.00415 0.00217 24 4PZ 0.27714 0.00006 -0.00751 0.00718 -0.00377 25 5PX -0.02527 0.00016 -0.02205 -0.00874 -0.00773 26 5PY -0.05974 0.00260 0.00298 0.00044 0.00174 27 5PZ 0.09494 0.00185 -0.00367 0.00232 -0.00367 28 4 C 1S -0.00114 -0.00004 0.01308 0.00342 0.00295 29 2S 0.00267 0.00030 -0.03187 -0.00868 -0.00835 30 3S 0.00362 0.00023 -0.05022 -0.00937 0.00006 31 4PX -0.06149 0.08273 0.13588 0.03009 0.02241 32 4PY -0.10507 0.18413 -0.02453 -0.00934 -0.00465 33 4PZ 0.16556 -0.28722 0.02519 0.00891 0.00217 34 5PX -0.01960 0.03326 0.03653 0.01206 0.00922 35 5PY -0.03777 0.06863 0.00607 0.00095 0.00371 36 5PZ 0.06041 -0.10564 0.01554 0.00705 0.00469 37 5 C 1S 0.00142 -0.00004 -0.01573 -0.00323 -0.00224 38 2S -0.00353 0.00029 0.03974 0.00776 0.00526 39 3S -0.00427 0.00027 0.03089 0.00158 -0.00804 40 4PX 0.03652 0.09181 -0.12981 -0.02424 -0.01535 41 4PY 0.04688 0.20286 0.05451 0.02275 0.01844 42 4PZ -0.08097 -0.31554 -0.00393 0.00026 0.01221 43 5PX 0.01218 0.03662 -0.01038 -0.00575 -0.01727 44 5PY 0.01876 0.07652 -0.02178 -0.00311 -0.00445 45 5PZ -0.02856 -0.11880 -0.01830 -0.00777 -0.00653 46 6 N 1S -0.00364 -0.00001 0.04512 0.01564 0.01658 47 2S 0.00765 0.00001 -0.09823 -0.03387 -0.03592 48 3S 0.01399 0.00019 -0.15755 -0.05882 -0.06818 49 4PX 0.04499 0.00001 0.35111 0.10635 0.09182 50 4PY 0.16921 -0.00056 -0.05251 -0.01017 -0.01662 51 4PZ -0.26018 0.00028 0.06483 0.01169 0.02078 52 5PX 0.01830 -0.00007 0.20464 0.07198 0.07999 53 5PY 0.07774 -0.00096 -0.03238 -0.00880 -0.01358 54 5PZ -0.12395 -0.00008 0.03829 0.00837 0.01813 55 7 H 1S 0.00398 0.00000 -0.04121 -0.00754 -0.00338 56 2S 0.00355 -0.00005 -0.03505 -0.00340 0.00324 57 8 H 1S -0.00479 -0.00005 0.05990 0.01262 0.00735 58 2S -0.00450 -0.00068 0.05396 0.01282 0.00962 59 9 H 1S -0.00284 -0.00006 0.03338 0.00906 0.00719 60 2S -0.00307 0.00031 0.04442 0.01221 0.01190 61 10 H 1S -0.00344 0.00017 0.03341 0.00894 0.00722 62 2S -0.00358 -0.00013 0.04478 0.01212 0.01176 63 11 H 1S -0.00517 0.00011 0.05967 0.01216 0.00781 64 2S -0.00391 0.00068 0.05411 0.01304 0.00960 65 12 Ag 1S -0.00030 -0.00006 -0.00018 0.00078 0.00378 66 2S 0.00774 0.00016 -0.24937 0.11595 0.25783 67 3S -0.01212 -0.00263 -0.10276 0.01778 0.04228 68 4PX -0.00881 0.00014 0.04866 0.05042 0.06604 69 4PY 0.00041 0.00020 -0.00916 -0.00203 -0.01538 70 4PZ 0.00247 0.00006 0.01068 0.00475 0.01664 71 5PX 0.01055 -0.00024 -0.02542 -0.06288 -0.06974 72 5PY -0.00770 -0.00005 0.00547 -0.00689 0.02495 73 5PZ 0.00257 -0.00086 -0.00625 0.00190 -0.02447 74 6PX 0.00189 0.00050 0.02061 0.00144 0.00622 75 6PY 0.00546 -0.00408 -0.00220 -0.00705 -0.00172 76 6PZ -0.00602 0.00075 0.00412 0.00531 0.00317 77 7D 0 0.13045 -0.02956 -0.25951 -0.00670 0.00337 78 7D+1 0.30180 0.00459 0.20412 0.05399 -0.01500 79 7D-1 -0.10121 -0.01465 -0.06782 0.02652 0.01960 80 7D+2 -0.17401 -0.01537 0.46413 0.03298 0.00307 81 7D-2 -0.22646 0.01095 -0.17377 -0.06026 0.01554 82 8D 0 0.03612 -0.00632 -0.07580 -0.00412 -0.00334 83 8D+1 0.08197 0.00104 0.05964 0.01615 -0.00094 84 8D-1 -0.02752 -0.00319 -0.01651 0.00620 0.00478 85 8D+2 -0.04858 -0.00326 0.13588 0.01194 0.00736 86 8D-2 -0.06132 0.00220 -0.05077 -0.01741 0.00167 87 13 Ag 1S 0.00081 0.00016 0.00089 0.00120 0.00570 88 2S 0.01179 0.00083 -0.00512 0.20593 0.38733 89 3S 0.01785 -0.00757 0.03609 0.05886 0.10332 90 4PX -0.01513 -0.00004 -0.00300 -0.00611 -0.02177 91 4PY -0.00311 -0.00006 0.00435 0.02432 0.02889 92 4PZ 0.00385 -0.00021 -0.00384 -0.02139 -0.02643 93 5PX 0.03193 -0.00018 0.01348 -0.00010 0.02944 94 5PY 0.00352 0.00170 -0.01430 -0.03592 -0.02288 95 5PZ -0.00538 0.00002 0.01266 0.03110 0.02164 96 6PX -0.00402 0.00233 0.00422 0.00258 -0.00039 97 6PY -0.00356 -0.00162 -0.00213 -0.00337 0.00046 98 6PZ 0.00265 -0.00365 0.00398 0.00458 0.00047 99 7D 0 0.10794 -0.00008 0.00091 0.01147 0.01009 100 7D+1 -0.09895 -0.00193 -0.09183 -0.01596 -0.04524 101 7D-1 -0.08500 0.00110 0.05913 0.10048 0.07465 102 7D+2 -0.18417 -0.00145 0.00491 0.00796 -0.00208 103 7D-2 0.14044 -0.00259 0.10387 0.01264 0.04628 104 8D 0 0.02919 -0.00004 -0.00008 0.00182 0.00158 105 8D+1 -0.02689 -0.00040 -0.02189 -0.00417 -0.01096 106 8D-1 -0.02407 0.00039 0.01273 0.02631 0.01583 107 8D+2 -0.05055 -0.00022 0.00133 0.00419 0.00018 108 8D-2 0.03788 -0.00035 0.02482 0.00362 0.01155 109 14 Ag 1S -0.00045 0.00029 0.00049 0.00214 0.00134 110 2S -0.02053 0.00164 -0.04330 0.37773 0.10162 111 3S 0.00436 -0.00226 0.01531 -0.02522 0.03154 112 4PX 0.01052 -0.00026 0.00516 0.00868 -0.05391 113 4PY -0.00294 0.00021 -0.00685 0.00859 -0.06280 114 4PZ 0.00393 0.00020 0.00613 -0.00622 0.05117 115 5PX -0.02339 0.00183 -0.00538 -0.01588 0.09401 116 5PY 0.00374 -0.00050 0.01499 -0.01571 0.10925 117 5PZ -0.00551 -0.00224 -0.01256 0.01213 -0.08904 118 6PX 0.00931 0.00238 0.01107 0.00759 -0.00363 119 6PY -0.00830 0.01743 -0.00123 0.01419 -0.00579 120 6PZ 0.01080 -0.00006 -0.00350 -0.01317 0.00135 121 7D 0 -0.10631 0.00088 -0.02313 0.00355 0.01692 122 7D+1 -0.02330 0.00315 0.02656 0.08877 -0.00511 123 7D-1 0.09070 0.00041 0.03847 0.09062 0.04364 124 7D+2 0.18294 -0.00326 0.05424 0.02638 -0.01597 125 7D-2 0.07236 0.00151 -0.02597 -0.11557 0.00649 126 8D 0 -0.02779 0.00028 -0.00759 0.00133 0.00349 127 8D+1 -0.00559 0.00068 0.00545 0.02451 -0.00090 128 8D-1 0.02496 -0.00007 0.00928 0.02522 0.01082 129 8D+2 0.04846 -0.00053 0.01618 0.00711 -0.00294 130 8D-2 0.01801 -0.00001 -0.00469 -0.03157 0.00141 131 15 Ag 1S -0.00005 -0.00015 0.00015 0.00317 -0.00735 132 2S -0.00633 0.00076 -0.03608 0.28984 -0.28660 133 3S -0.00437 0.01066 -0.00468 0.08225 -0.07808 134 4PX 0.00245 -0.00018 0.00335 -0.01399 0.00197 135 4PY -0.00050 -0.00013 0.00535 -0.03534 0.02012 136 4PZ 0.00214 0.00004 0.00280 -0.01539 0.02490 137 5PX -0.00575 0.00165 -0.00385 0.02341 0.00735 138 5PY 0.00098 0.00135 -0.00541 0.04619 -0.01033 139 5PZ -0.00291 0.00015 -0.00315 0.01026 -0.03684 140 6PX -0.00173 0.00127 -0.00141 0.00457 -0.00138 141 6PY 0.00027 0.00174 0.00044 0.00496 -0.00112 142 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0.00049 171 8D+1 -0.00123 0.00082 -0.00100 0.00630 0.00151 172 8D-1 0.00094 -0.00029 -0.00057 0.00186 0.00948 173 8D+2 0.00003 0.00020 -0.00032 -0.00102 -0.00504 174 8D-2 -0.00133 0.00021 0.00073 0.00072 0.00065 161 162 163 164 165 161 5PZ 0.01731 162 6PX -0.00160 0.00123 163 6PY 0.00001 0.00021 0.00140 164 6PZ 0.00358 -0.00062 0.00034 0.00294 165 7D 0 0.04458 -0.00097 0.00542 0.04457 1.50513 166 7D+1 -0.02449 0.02636 0.00308 -0.02372 0.00320 167 7D-1 0.02244 -0.00399 0.03127 0.02101 -0.00123 168 7D+2 -0.00821 -0.01001 -0.00062 -0.01667 -0.00111 169 7D-2 0.01522 -0.01076 -0.00840 0.01557 0.00083 170 8D 0 0.01128 -0.00019 0.00152 0.01235 0.41994 171 8D+1 -0.00606 0.00727 0.00083 -0.00643 0.00255 172 8D-1 0.00601 -0.00113 0.00874 0.00586 0.00010 173 8D+2 -0.00201 -0.00289 -0.00017 -0.00457 0.00084 174 8D-2 0.00360 -0.00290 -0.00229 0.00411 -0.00193 166 167 168 169 170 166 7D+1 1.50519 167 7D-1 -0.00788 1.49585 168 7D+2 0.00507 0.00733 1.51390 169 7D-2 -0.00097 0.00378 -0.00055 1.51559 170 8D 0 0.00264 0.00002 0.00068 -0.00206 0.11735 171 8D+1 0.41763 -0.00329 0.00134 0.00173 0.00116 172 8D-1 -0.00272 0.41571 0.00313 -0.00028 0.00014 173 8D+2 0.00078 0.00234 0.42093 0.00009 0.00051 174 8D-2 0.00227 0.00084 -0.00054 0.42162 -0.00116 171 172 173 174 171 8D+1 0.11602 172 8D-1 -0.00109 0.11563 173 8D+2 0.00020 0.00096 0.11712 174 8D-2 0.00118 -0.00015 -0.00010 0.11741 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07774 2 2S -0.03826 0.39075 3 3S -0.03112 0.23414 0.27567 4 4PX 0.00000 0.00000 0.00000 0.58233 5 4PY 0.00000 0.00000 0.00000 0.00000 0.55674 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.04140 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.06003 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00000 -0.00071 -0.00020 -0.00548 -0.00012 11 2S -0.00070 0.01314 0.00879 0.06020 0.00132 12 3S -0.00089 0.01421 0.01194 0.04448 0.00195 13 4PX -0.00560 0.06459 0.03717 0.12367 0.00640 14 4PY -0.00007 0.00087 -0.00071 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171 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 172 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 173 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 174 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 7D+1 1.50519 167 7D-1 0.00000 1.49585 168 7D+2 0.00000 0.00000 1.51390 169 7D-2 0.00000 0.00000 0.00000 1.51559 170 8D 0 0.00000 0.00000 0.00000 0.00000 0.11735 171 8D+1 0.17697 0.00000 0.00000 0.00000 0.00000 172 8D-1 0.00000 0.17616 0.00000 0.00000 0.00000 173 8D+2 0.00000 0.00000 0.17837 0.00000 0.00000 174 8D-2 0.00000 0.00000 0.00000 0.17867 0.00000 171 172 173 174 171 8D+1 0.11602 172 8D-1 0.00000 0.11563 173 8D+2 0.00000 0.00000 0.11712 174 8D-2 0.00000 0.00000 0.00000 0.11741 Gross orbital populations: 1 1 1 C 1S 1.99813 2 2S 0.76091 3 3S 0.47901 4 4PX 0.92701 5 4PY 0.87270 6 4PZ 0.77985 7 5PX 0.04489 8 5PY 0.13792 9 5PZ 0.15872 10 2 C 1S 1.99818 11 2S 0.75008 12 3S 0.51825 13 4PX 0.91334 14 4PY 0.89308 15 4PZ 0.81430 16 5PX -0.01296 17 5PY 0.09467 18 5PZ 0.20008 19 3 C 1S 1.99818 20 2S 0.75829 21 3S 0.50973 22 4PX 0.95784 23 4PY 0.86204 24 4PZ 0.77145 25 5PX 0.14644 26 5PY 0.01832 27 5PZ 0.13021 28 4 C 1S 1.99818 29 2S 0.75009 30 3S 0.51743 31 4PX 0.91116 32 4PY 0.90305 33 4PZ 0.80653 34 5PX -0.02310 35 5PY 0.14742 36 5PZ 0.15780 37 5 C 1S 1.99813 38 2S 0.76080 39 3S 0.47847 40 4PX 0.93276 41 4PY 0.84155 42 4PZ 0.80541 43 5PX 0.05200 44 5PY 0.11477 45 5PZ 0.17883 46 6 N 1S 1.99872 47 2S 0.85370 48 3S 0.75027 49 4PX 1.11113 50 4PY 0.94945 51 4PZ 0.92281 52 5PX 0.35410 53 5PY 0.06295 54 5PZ 0.23458 55 7 H 1S 0.51749 56 2S 0.21837 57 8 H 1S 0.52212 58 2S 0.22644 59 9 H 1S 0.51624 60 2S 0.22780 61 10 H 1S 0.51633 62 2S 0.22834 63 11 H 1S 0.52237 64 2S 0.22750 65 12 Ag 1S 1.98571 66 2S 0.60927 67 3S 0.11083 68 4PX 1.99952 69 4PY 1.99784 70 4PZ 1.99792 71 5PX 0.16724 72 5PY 0.02883 73 5PZ 0.02892 74 6PX -0.01444 75 6PY 0.00764 76 6PZ 0.00351 77 7D 0 1.68639 78 7D+1 1.67673 79 7D-1 1.69501 80 7D+2 1.66366 81 7D-2 1.67528 82 8D 0 0.29621 83 8D+1 0.29533 84 8D-1 0.29752 85 8D+2 0.29328 86 8D-2 0.29717 87 13 Ag 1S 1.98754 88 2S 0.71696 89 3S 0.18463 90 4PX 1.99753 91 4PY 1.99772 92 4PZ 1.99775 93 5PX 0.02353 94 5PY 0.03437 95 5PZ 0.02994 96 6PX -0.00479 97 6PY -0.00152 98 6PZ -0.00053 99 7D 0 1.68858 100 7D+1 1.68310 101 7D-1 1.68371 102 7D+2 1.68288 103 7D-2 1.68101 104 8D 0 0.30125 105 8D+1 0.30072 106 8D-1 0.29803 107 8D+2 0.30067 108 8D-2 0.30110 109 14 Ag 1S 1.98669 110 2S 0.69372 111 3S -0.01787 112 4PX 1.99816 113 4PY 1.99823 114 4PZ 1.99812 115 5PX 0.10941 116 5PY 0.13666 117 5PZ 0.09932 118 6PX -0.00606 119 6PY -0.01227 120 6PZ -0.00538 121 7D 0 1.67648 122 7D+1 1.68280 123 7D-1 1.68019 124 7D+2 1.67512 125 7D-2 1.68042 126 8D 0 0.29739 127 8D+1 0.29767 128 8D-1 0.29711 129 8D+2 0.29728 130 8D-2 0.29704 131 15 Ag 1S 1.98858 132 2S 0.64738 133 3S 0.18574 134 4PX 1.99779 135 4PY 1.99774 136 4PZ 1.99762 137 5PX 0.02100 138 5PY 0.04698 139 5PZ 0.03142 140 6PX 0.00019 141 6PY -0.00002 142 6PZ -0.00443 143 7D 0 1.68430 144 7D+1 1.69428 145 7D-1 1.68117 146 7D+2 1.69058 147 7D-2 1.68645 148 8D 0 0.29933 149 8D+1 0.29987 150 8D-1 0.29954 151 8D+2 0.29935 152 8D-2 0.29808 153 16 Ag 1S 1.98860 154 2S 0.64783 155 3S 0.18342 156 4PX 1.99779 157 4PY 1.99766 158 4PZ 1.99770 159 5PX 0.01971 160 5PY 0.02504 161 5PZ 0.05355 162 6PX -0.00016 163 6PY -0.00289 164 6PZ -0.00049 165 7D 0 1.68534 166 7D+1 1.68534 167 7D-1 1.67676 168 7D+2 1.69383 169 7D-2 1.69542 170 8D 0 0.30019 171 8D+1 0.29895 172 8D-1 0.29915 173 8D+2 0.29878 174 8D-2 0.29908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.220669 0.469894 -0.071680 -0.023632 -0.175439 0.422292 2 C 0.469894 5.035026 0.519386 -0.051619 -0.023867 -0.046425 3 C -0.071680 0.519386 4.982356 0.519459 -0.072227 -0.031571 4 C -0.023632 -0.051619 0.519459 5.033790 0.470424 -0.046369 5 C -0.175439 -0.023867 -0.072227 0.470424 5.223158 0.424266 6 N 0.422292 -0.046425 -0.031571 -0.046369 0.424266 6.459598 7 H 0.004235 -0.025275 0.330973 -0.025145 0.004300 -0.000170 8 H 0.333943 -0.034779 0.005332 -0.000757 0.004193 -0.026801 9 H -0.021483 0.322521 -0.015915 0.004182 0.000681 0.003305 10 H 0.000680 0.004196 -0.015784 0.322367 -0.021623 0.003328 11 H 0.004184 -0.000755 0.005328 -0.034641 0.333602 -0.026581 12 Ag -0.004604 0.000762 -0.003155 0.000376 -0.004613 0.108644 13 Ag 0.000247 -0.000111 -0.000068 -0.000105 -0.000394 -0.004775 14 Ag -0.000248 0.000090 0.000058 0.000249 0.000216 -0.000828 15 Ag -0.000023 0.000006 -0.000001 -0.000025 0.000037 -0.000037 16 Ag 0.000106 -0.000022 0.000002 -0.000009 -0.000012 -0.000157 7 8 9 10 11 12 1 C 0.004235 0.333943 -0.021483 0.000680 0.004184 -0.004604 2 C -0.025275 -0.034779 0.322521 0.004196 -0.000755 0.000762 3 C 0.330973 0.005332 -0.015915 -0.015784 0.005328 -0.003155 4 C -0.025145 -0.000757 0.004182 0.322367 -0.034641 0.000376 5 C 0.004300 0.004193 0.000681 -0.021623 0.333602 -0.004613 6 N -0.000170 -0.026801 0.003305 0.003328 -0.026581 0.108644 7 H 0.450570 -0.000060 -0.001864 -0.001867 -0.000061 0.000250 8 H -0.000060 0.464898 0.000674 0.000002 -0.000111 0.002006 9 H -0.001864 0.000674 0.451108 -0.000081 0.000002 0.000837 10 H -0.001867 0.000002 -0.000081 0.451802 0.000697 0.000909 11 H -0.000061 -0.000111 0.000002 0.000697 0.466131 0.001679 12 Ag 0.000250 0.002006 0.000837 0.000909 0.001679 18.451888 13 Ag -0.000001 -0.000262 0.000018 0.000034 0.000232 0.159125 14 Ag -0.000022 0.000238 0.000049 0.000014 0.000105 0.085519 15 Ag 0.000000 -0.000005 0.000000 0.000003 0.000016 -0.000115 16 Ag 0.000000 0.000054 0.000002 0.000001 0.000036 -0.000119 13 14 15 16 1 C 0.000247 -0.000248 -0.000023 0.000106 2 C -0.000111 0.000090 0.000006 -0.000022 3 C -0.000068 0.000058 -0.000001 0.000002 4 C -0.000105 0.000249 -0.000025 -0.000009 5 C -0.000394 0.000216 0.000037 -0.000012 6 N -0.004775 -0.000828 -0.000037 -0.000157 7 H -0.000001 -0.000022 0.000000 0.000000 8 H -0.000262 0.000238 -0.000005 0.000054 9 H 0.000018 0.000049 0.000000 0.000002 10 H 0.000034 0.000014 0.000003 0.000001 11 H 0.000232 0.000105 0.000016 0.000036 12 Ag 0.159125 0.085519 -0.000115 -0.000119 13 Ag 18.601083 0.136822 -0.003819 -0.003855 14 Ag 0.136822 18.481506 0.078059 0.078399 15 Ag -0.003819 0.078059 18.549982 0.218897 16 Ag -0.003855 0.078399 0.218897 18.547274 Mulliken atomic charges: 1 1 C -0.159141 2 C -0.169029 3 C -0.152495 4 C -0.168547 5 C -0.162703 6 N -0.237720 7 H 0.264138 8 H 0.251434 9 H 0.255963 10 H 0.255322 11 H 0.250136 12 Ag 0.200611 13 Ag 0.115828 14 Ag 0.139775 15 Ag 0.157024 16 Ag 0.159403 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092293 2 C 0.086935 3 C 0.111643 4 C 0.086775 5 C 0.087434 6 N -0.237720 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.200611 13 Ag 0.115828 14 Ag 0.139775 15 Ag 0.157024 16 Ag 0.159403 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.116987 2 C -0.116210 3 C 0.114435 4 C -0.117439 5 C 0.105501 6 N -0.424371 7 H 0.075216 8 H 0.077115 9 H 0.070875 10 H 0.070311 11 H 0.074822 12 Ag 0.371950 13 Ag 0.079517 14 Ag 0.180462 15 Ag 0.161829 16 Ag 0.158999 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.194103 2 C -0.045335 3 C 0.189650 4 C -0.047128 5 C 0.180323 6 N -0.424371 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.371950 13 Ag 0.079517 14 Ag 0.180462 15 Ag 0.161829 16 Ag 0.158999 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 7133.7788 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0967 Y= -0.3865 Z= 0.8576 Tot= 5.1828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9606 YY= -106.5199 ZZ= -112.5886 XY= 10.3013 XZ= -2.8267 YZ= -0.4931 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.7291 YY= -17.8302 ZZ= -23.8989 XY= 10.3013 XZ= -2.8267 YZ= -0.4931 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 123.9047 YYY= -61.3982 ZZZ= 35.6877 XYY= -99.1295 XXY= -29.4528 XXZ= 45.1411 XZZ= -123.6770 YZZ= -6.8546 YYZ= -13.8086 XYZ= 32.3419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4576.2530 YYYY= -1457.6785 ZZZZ= -1095.9056 XXXY= -522.8766 XXXZ= 469.8934 YYYX= -543.7835 YYYZ= 303.6805 ZZZX= 240.7810 ZZZY= 275.7217 XXYY= -1322.8545 XXZZ= -1394.5883 YYZZ= -420.9447 XXYZ= 263.0910 YYXZ= 149.2272 ZZXY= -209.5962 N-N= 1.123879792735D+03 E-N=-4.373311514063D+03 KE= 5.167278352094D+02 Orbital energies and kinetic energies (alpha): 1 2 64 O -0.41088 2.29917 65 O -0.39473 1.16310 66 O -0.39264 2.51160 67 O -0.36903 0.71557 68 O -0.32672 0.57996 69 V -0.22051 0.45177 70 V -0.20048 0.52180 71 V -0.18156 0.63283 72 V -0.16637 1.54594 73 V -0.14441 1.37474 Total kinetic energy from orbitals= 5.167278352094D+02 Exact polarizability: 273.686 34.689 233.424 -18.646 -20.337 209.230 Approx polarizability: 378.315 43.155 402.790 -20.776 -7.445 365.400 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 31 12:26:24 2008, MaxMem= 62914560 cpu: 1.6 (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= 3240 NPrTT= 20363 LenC2= 3241 LenP2D= 19910. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat May 31 12:27:08 2008, MaxMem= 62914560 cpu: 42.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 31 12:27:08 2008, MaxMem= 62914560 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. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 31 12:46:34 2008, MaxMem= 62914560 cpu: 1161.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.00519987D+00-1.52059152D-01 3.37402541D-01 Polarizability= 2.73685751D+02 3.46889752D+01 2.33424404D+02 -1.86461013D+01-2.03366845D+01 2.09229873D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000849 0.000000958 0.000005596 2 6 0.000000943 -0.000003554 0.000001289 3 6 -0.000000491 0.000000172 -0.000006311 4 6 -0.000000204 0.000002396 -0.000008790 5 6 0.000002369 0.000004665 -0.000005004 6 7 -0.000005810 -0.000009687 0.000000255 7 1 0.000000928 -0.000001548 -0.000008927 8 1 0.000001198 -0.000004274 0.000008691 9 1 0.000002537 -0.000006255 0.000002185 10 1 -0.000001814 0.000005374 -0.000014283 11 1 -0.000002665 0.000007016 -0.000007736 12 47 -0.000003532 0.000009856 0.000002455 13 47 -0.000003749 0.000003911 0.000020929 14 47 -0.000000186 0.000000585 0.000008788 15 47 0.000005023 0.000007467 0.000004831 16 47 0.000006303 -0.000017081 -0.000003967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020929 RMS 0.000006526 Leave Link 716 at Sat May 31 12:46:35 2008, MaxMem= 62914560 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 Sat May 31 12:46:35 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.8797927352 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 12:46:38 2008, MaxMem= 62914560 cpu: 1.5 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13226. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 12:46:49 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1124.3628274630 hartrees. Leave Link 303 at Sat May 31 12:46:50 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 12:46:51 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.058427415437 Grad=1.363D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770584274154D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770587379820D+02 DE=-3.11D-04 ILin= 3 X=4.243D-01 Y=-9.770588114857D+02 DE=-3.84D-04 ILin= 4 X=6.000D-01 Y=-9.770588603095D+02 DE=-4.33D-04 ILin= 5 X=8.485D-01 Y=-9.770588191413D+02 DE=-3.92D-04 An expanding polynomial of degree 5 produced 0.6450 Iteration 2 EE= -977.058862427216 Delta-E= -0.000435011779 Grad=7.357D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.14D-04 Max=2.59D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.24D-04 Max=4.92D-03 LinEq1: Iter= 2 NonCon= 1 RMS=7.63D-05 Max=2.86D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.25D-05 Max=6.88D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.58D-05 Max=3.53D-04 LinEq1: Iter= 5 NonCon= 1 RMS=6.31D-06 Max=1.11D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.12D-06 Max=7.95D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.53D-06 Max=4.33D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.04D-06 Max=2.72D-05 LinEq1: Iter= 9 NonCon= 1 RMS=5.09D-07 Max=9.65D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.68D-07 Max=7.72D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.31D-07 Max=1.91D-06 LinEq1: Iter= 12 NonCon= 1 RMS=6.11D-08 Max=1.19D-06 LinEq1: Iter= 13 NonCon= 1 RMS=2.03D-08 Max=3.24D-07 LinEq1: Iter= 14 NonCon= 1 RMS=9.03D-09 Max=1.52D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.66D-09 Max=9.33D-08 Linear equations converged to 1.201D-08 1.201D-07 after 15 iterations. Angle between quadratic step and gradient= 46.91 degrees. ILin= 1 X=0.000D+00 Y=-9.770588624272D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770589156831D+02 DE=-5.33D-05 ILin= 3 X=1.414D+00 Y=-9.770589065563D+02 DE=-4.41D-05 An expanding polynomial of degree 3 produced 1.0002 Iteration 3 EE= -977.058915683064 Delta-E= -0.000053255848 Grad=2.224D-05 QCNR: CnvC1=2.22D-10 CnvC2=2.22D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.37D-07 Max=9.74D-06 LinEq1: Iter= 1 NonCon= 1 RMS=2.87D-07 Max=6.89D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.42D-07 Max=4.73D-06 LinEq1: Iter= 3 NonCon= 1 RMS=6.12D-08 Max=1.80D-06 LinEq1: Iter= 4 NonCon= 1 RMS=3.20D-08 Max=1.03D-06 LinEq1: Iter= 5 NonCon= 1 RMS=1.40D-08 Max=2.23D-07 LinEq1: Iter= 6 NonCon= 1 RMS=8.07D-09 Max=1.97D-07 LinEq1: Iter= 7 NonCon= 1 RMS=2.75D-09 Max=6.32D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-09 Max=2.75D-08 LinEq1: Iter= 9 NonCon= 1 RMS=6.45D-10 Max=1.47D-08 LinEq1: Iter= 10 NonCon= 1 RMS=3.28D-10 Max=9.13D-09 LinEq1: Iter= 11 NonCon= 1 RMS=2.16D-10 Max=6.17D-09 LinEq1: Iter= 12 NonCon= 0 RMS=8.56D-11 Max=1.89D-09 Linear equations converged to 2.224D-10 2.224D-09 after 12 iterations. Angle between quadratic step and gradient= 55.82 degrees. ILin= 1 X=0.000D+00 Y=-9.770589156831D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770589156835D+02 DE=-4.59D-10 Iteration 4 EE= -977.058915683523 Delta-E= -0.000000000459 Grad=2.829D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.058915684 a.u. after 4 cycles Convg = 0.2829D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.8908 Leave Link 508 at Sat May 31 13:06:53 2008, MaxMem= 62914560 cpu: 1197.1 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 174 NOA= 68 NOB= 68 NVA= 106 NVB= 106 Leave Link 801 at Sat May 31 13:06:54 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 16. Will process 17 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13226. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat May 31 13:07:12 2008, MaxMem= 62914560 cpu: 17.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 16. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat May 31 13:07:13 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 16. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914462. G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sat May 31 13:18:58 2008, MaxMem= 62914560 cpu: 701.9 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914462 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.272930D+03 2 0.342836D+02 0.231757D+03 3 -0.185641D+02 -0.198887D+02 0.207991D+03 Isotropic polarizability for W= 0.000000 237.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat May 31 13:29:36 2008, MaxMem= 62914560 cpu: 635.2 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.50757 -10.38009 -10.37990 -10.35751 -10.34862 Alpha occ. eigenvalues -- -10.34852 -3.73119 -3.73084 -3.72962 -3.72499 Alpha occ. eigenvalues -- -3.71968 -2.37442 -2.37121 -2.37066 -2.36919 Alpha occ. eigenvalues -- -2.36897 -2.36816 -2.36774 -2.36730 -2.36696 Alpha occ. eigenvalues -- -2.36477 -2.36366 -2.36244 -2.35962 -2.35835 Alpha occ. eigenvalues -- -2.35604 -1.10155 -0.95025 -0.91331 -0.78041 Alpha occ. eigenvalues -- -0.77492 -0.67691 -0.63003 -0.61363 -0.57998 Alpha occ. eigenvalues -- -0.56230 -0.54847 -0.51165 -0.50400 -0.49132 Alpha occ. eigenvalues -- -0.48716 -0.48201 -0.48120 -0.47328 -0.47008 Alpha occ. eigenvalues -- -0.46691 -0.46313 -0.46141 -0.45834 -0.45725 Alpha occ. eigenvalues -- -0.45509 -0.45275 -0.45026 -0.44667 -0.44361 Alpha occ. eigenvalues -- -0.44335 -0.44170 -0.44015 -0.43874 -0.43602 Alpha occ. eigenvalues -- -0.43363 -0.43135 -0.42615 -0.41721 -0.41011 Alpha occ. eigenvalues -- -0.39884 -0.36643 -0.32491 Alpha virt. eigenvalues -- -0.21535 -0.19880 -0.18158 -0.17969 -0.16000 Alpha virt. eigenvalues -- -0.13968 -0.13375 -0.11859 -0.10806 -0.09078 Alpha virt. eigenvalues -- -0.08384 -0.07834 -0.07500 -0.05979 -0.04808 Alpha virt. eigenvalues -- -0.04675 -0.03972 -0.03743 -0.02794 -0.02468 Alpha virt. eigenvalues -- -0.01566 -0.00887 0.00219 0.00621 0.01126 Alpha virt. eigenvalues -- 0.01393 0.02148 0.02313 0.02542 0.02810 Alpha virt. eigenvalues -- 0.03758 0.04119 0.04465 0.06148 0.08483 Alpha virt. eigenvalues -- 0.08611 0.09254 0.09754 0.11635 0.12569 Alpha virt. eigenvalues -- 0.13125 0.14044 0.15164 0.17146 0.17632 Alpha virt. eigenvalues -- 0.20182 0.21110 0.22163 0.24185 0.25709 Alpha virt. eigenvalues -- 0.26457 0.26779 0.28651 0.29660 0.31118 Alpha virt. eigenvalues -- 0.32543 0.33396 0.37002 0.40358 0.40496 Alpha virt. eigenvalues -- 0.41339 0.42168 0.43490 0.44395 0.44630 Alpha virt. eigenvalues -- 0.45465 0.46992 0.49457 0.51328 0.51472 Alpha virt. eigenvalues -- 0.53182 0.53642 0.55705 0.56527 0.56978 Alpha virt. eigenvalues -- 0.58010 0.58615 0.59022 0.61716 0.61850 Alpha virt. eigenvalues -- 0.62586 0.64320 0.66539 0.67359 0.68782 Alpha virt. eigenvalues -- 0.70283 0.76613 0.83573 0.84476 0.90978 Alpha virt. eigenvalues -- 0.92816 0.92961 0.96063 0.96644 0.99170 Alpha virt. eigenvalues -- 1.02519 1.07015 1.08610 1.14511 1.26793 Alpha virt. eigenvalues -- 1.35242 1.48417 1.55634 1.70519 1.75929 Alpha virt. eigenvalues -- 2.59917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.220541 0.466766 -0.072155 -0.022944 -0.177834 0.426108 2 C 0.466766 5.044232 0.520086 -0.052926 -0.023191 -0.046739 3 C -0.072155 0.520086 4.988998 0.520192 -0.072656 -0.031858 4 C -0.022944 -0.052926 0.520192 5.042617 0.467334 -0.046658 5 C -0.177834 -0.023191 -0.072656 0.467334 5.222806 0.427969 6 N 0.426108 -0.046739 -0.031858 -0.046658 0.427969 6.454149 7 H 0.004229 -0.025273 0.329318 -0.025098 0.004297 -0.000174 8 H 0.334853 -0.036384 0.005280 -0.000816 0.004483 -0.026208 9 H -0.020627 0.321471 -0.016476 0.004215 0.000685 0.003330 10 H 0.000685 0.004227 -0.016371 0.321384 -0.020749 0.003350 11 H 0.004472 -0.000813 0.005277 -0.036216 0.334575 -0.026002 12 Ag -0.004061 0.000645 -0.003100 0.000243 -0.004047 0.098755 13 Ag 0.000166 -0.000112 -0.000072 -0.000106 -0.000454 -0.004630 14 Ag -0.000353 0.000117 0.000043 0.000283 0.000098 -0.000091 15 Ag -0.000023 0.000006 0.000000 -0.000024 0.000035 -0.000034 16 Ag 0.000101 -0.000022 0.000002 -0.000010 -0.000012 -0.000167 7 8 9 10 11 12 1 C 0.004229 0.334853 -0.020627 0.000685 0.004472 -0.004061 2 C -0.025273 -0.036384 0.321471 0.004227 -0.000813 0.000645 3 C 0.329318 0.005280 -0.016476 -0.016371 0.005277 -0.003100 4 C -0.025098 -0.000816 0.004215 0.321384 -0.036216 0.000243 5 C 0.004297 0.004483 0.000685 -0.020749 0.334575 -0.004047 6 N -0.000174 -0.026208 0.003330 0.003350 -0.026002 0.098755 7 H 0.461018 -0.000062 -0.001786 -0.001791 -0.000062 0.000274 8 H -0.000062 0.460963 0.000764 0.000002 -0.000103 0.002109 9 H -0.001786 0.000764 0.456358 -0.000083 0.000002 0.000878 10 H -0.001791 0.000002 -0.000083 0.456673 0.000779 0.000953 11 H -0.000062 -0.000103 0.000002 0.000779 0.461938 0.001786 12 Ag 0.000274 0.002109 0.000878 0.000953 0.001786 18.468685 13 Ag 0.000000 -0.000237 0.000016 0.000034 0.000227 0.167363 14 Ag -0.000020 0.000171 0.000044 0.000006 0.000031 0.086674 15 Ag 0.000000 -0.000005 0.000000 0.000003 0.000017 -0.000411 16 Ag 0.000000 0.000053 0.000002 0.000001 0.000034 -0.000313 13 14 15 16 1 C 0.000166 -0.000353 -0.000023 0.000101 2 C -0.000112 0.000117 0.000006 -0.000022 3 C -0.000072 0.000043 0.000000 0.000002 4 C -0.000106 0.000283 -0.000024 -0.000010 5 C -0.000454 0.000098 0.000035 -0.000012 6 N -0.004630 -0.000091 -0.000034 -0.000167 7 H 0.000000 -0.000020 0.000000 0.000000 8 H -0.000237 0.000171 -0.000005 0.000053 9 H 0.000016 0.000044 0.000000 0.000002 10 H 0.000034 0.000006 0.000003 0.000001 11 H 0.000227 0.000031 0.000017 0.000034 12 Ag 0.167363 0.086674 -0.000411 -0.000313 13 Ag 18.590048 0.130547 -0.003376 -0.003299 14 Ag 0.130547 18.475186 0.083321 0.083804 15 Ag -0.003376 0.083321 18.536199 0.214803 16 Ag -0.003299 0.083804 0.214803 18.534103 Mulliken atomic charges: 1 1 C -0.159925 2 C -0.172088 3 C -0.156508 4 C -0.171469 5 C -0.163337 6 N -0.231100 7 H 0.255130 8 H 0.255137 9 H 0.251205 10 H 0.250896 11 H 0.254056 12 Ag 0.183567 13 Ag 0.123886 14 Ag 0.140138 15 Ag 0.169491 16 Ag 0.170921 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095212 2 C 0.079117 3 C 0.098622 4 C 0.079427 5 C 0.090719 6 N -0.231100 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.183567 13 Ag 0.123886 14 Ag 0.140138 15 Ag 0.169491 16 Ag 0.170921 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.118484 2 C -0.116982 3 C 0.107359 4 C -0.118358 5 C 0.107704 6 N -0.417215 7 H 0.065587 8 H 0.080335 9 H 0.065737 10 H 0.065656 11 H 0.078125 12 Ag 0.350549 13 Ag 0.084395 14 Ag 0.182446 15 Ag 0.174641 16 Ag 0.171535 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.198820 2 C -0.051244 3 C 0.172947 4 C -0.052702 5 C 0.185829 6 N -0.417215 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.350549 13 Ag 0.084395 14 Ag 0.182446 15 Ag 0.174641 16 Ag 0.171535 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 7135.6736 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7840 Y= -0.5520 Z= 0.9473 Tot= 3.9396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0285 YY= -106.2439 ZZ= -112.3453 XY= 10.4599 XZ= -3.2070 YZ= -0.6621 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.5107 YY= -16.7047 ZZ= -22.8060 XY= 10.4599 XZ= -3.2070 YZ= -0.6621 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 79.9078 YYY= -62.9300 ZZZ= 36.6911 XYY= -103.1548 XXY= -33.0734 XXZ= 45.7362 XZZ= -126.8981 YZZ= -7.4086 YYZ= -13.4357 XYZ= 33.2227 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4822.0571 YYYY= -1453.9324 ZZZZ= -1092.7010 XXXY= -522.2264 XXXZ= 453.2393 YYYX= -541.6660 YYYZ= 302.6231 ZZZX= 237.8370 ZZZY= 274.5148 XXYY= -1323.4223 XXZZ= -1394.1610 YYZZ= -420.1129 XXYZ= 257.7798 YYXZ= 148.8618 ZZXY= -209.5500 N-N= 1.124362827463D+03 E-N=-4.373819831491D+03 KE= 5.167376417044D+02 Exact polarizability: 272.930 34.284 231.757 -18.564 -19.889 207.991 Approx polarizability: 376.861 42.467 399.914 -20.330 -7.264 362.274 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 31 13:29:38 2008, MaxMem= 62914560 cpu: 1.4 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 1.48872917D+00-2.17163937D-01 3.72704643D-01 Polarizability= 2.72930183D+02 3.42836075D+01 2.31757264D+02 -1.85641358D+01-1.98886993D+01 2.07990966D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407205 -0.000410527 -0.000392838 2 6 0.000451394 -0.000208194 -0.000059801 3 6 -0.000474527 0.000083092 -0.000124347 4 6 0.000487158 0.000115062 0.000140563 5 6 -0.000387404 0.000548943 0.000212230 6 7 0.001759545 -0.000286572 0.000332236 7 1 0.000076219 -0.000055309 0.000060482 8 1 -0.000191534 -0.000089139 -0.000033210 9 1 -0.000095602 0.000059110 0.000105918 10 1 -0.000108647 -0.000111771 -0.000029100 11 1 -0.000179125 0.000079269 0.000064118 12 47 -0.002100975 0.000529054 -0.000543463 13 47 0.000164955 0.000161061 -0.000081094 14 47 -0.000331669 -0.000725472 0.000614825 15 47 -0.000288037 0.000032229 -0.000291115 16 47 -0.000264274 0.000279164 0.000024595 ------------------------------------------------------------------- Cartesian Forces: Max 0.002100975 RMS 0.000491012 Leave Link 716 at Sat May 31 13:29:39 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Sat May 31 13:29:40 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.8797927352 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 13:29:43 2008, MaxMem= 62914560 cpu: 1.6 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13226. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 13:29:54 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1123.3967580074 hartrees. Leave Link 303 at Sat May 31 13:29:55 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 13:29:56 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.066005972630 Grad=1.363D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770660059726D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770663179341D+02 DE=-3.12D-04 ILin= 3 X=4.243D-01 Y=-9.770663916530D+02 DE=-3.86D-04 ILin= 4 X=6.000D-01 Y=-9.770664403625D+02 DE=-4.34D-04 ILin= 5 X=8.485D-01 Y=-9.770663980935D+02 DE=-3.92D-04 An expanding polynomial of degree 5 produced 0.6436 Iteration 2 EE= -977.066442368072 Delta-E= -0.000436395442 Grad=7.339D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.15D-04 Max=2.58D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.24D-04 Max=5.84D-03 LinEq1: Iter= 2 NonCon= 1 RMS=7.85D-05 Max=3.54D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.33D-05 Max=7.28D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.61D-05 Max=3.25D-04 LinEq1: Iter= 5 NonCon= 1 RMS=6.34D-06 Max=1.20D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.28D-06 Max=8.11D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.51D-06 Max=4.97D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.06D-06 Max=3.29D-05 LinEq1: Iter= 9 NonCon= 1 RMS=5.05D-07 Max=1.20D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.73D-07 Max=7.97D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.33D-07 Max=2.11D-06 LinEq1: Iter= 12 NonCon= 1 RMS=5.86D-08 Max=1.02D-06 LinEq1: Iter= 13 NonCon= 1 RMS=1.98D-08 Max=2.78D-07 LinEq1: Iter= 14 NonCon= 1 RMS=9.22D-09 Max=1.49D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.96D-09 Max=9.71D-08 Linear equations converged to 1.201D-08 1.201D-07 after 15 iterations. Angle between quadratic step and gradient= 46.94 degrees. ILin= 1 X=0.000D+00 Y=-9.770664423681D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770664960209D+02 DE=-5.37D-05 ILin= 3 X=1.414D+00 Y=-9.770664867894D+02 DE=-4.44D-05 An expanding polynomial of degree 3 produced 0.9996 Iteration 3 EE= -977.066496020943 Delta-E= -0.000053652871 Grad=2.253D-05 QCNR: CnvC1=2.25D-10 CnvC2=2.25D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.50D-07 Max=1.52D-05 LinEq1: Iter= 1 NonCon= 1 RMS=2.98D-07 Max=1.03D-05 LinEq1: Iter= 2 NonCon= 1 RMS=1.53D-07 Max=5.68D-06 LinEq1: Iter= 3 NonCon= 1 RMS=6.31D-08 Max=1.95D-06 LinEq1: Iter= 4 NonCon= 1 RMS=3.55D-08 Max=1.07D-06 LinEq1: Iter= 5 NonCon= 1 RMS=1.33D-08 Max=2.72D-07 LinEq1: Iter= 6 NonCon= 1 RMS=7.85D-09 Max=1.64D-07 LinEq1: Iter= 7 NonCon= 1 RMS=2.64D-09 Max=4.68D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.38D-09 Max=3.78D-08 LinEq1: Iter= 9 NonCon= 1 RMS=6.13D-10 Max=1.67D-08 LinEq1: Iter= 10 NonCon= 1 RMS=3.22D-10 Max=1.00D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.07D-10 Max=5.18D-09 LinEq1: Iter= 12 NonCon= 1 RMS=8.85D-11 Max=3.47D-09 LinEq1: Iter= 13 NonCon= 0 RMS=6.23D-11 Max=1.63D-09 Linear equations converged to 2.253D-10 2.253D-09 after 13 iterations. Angle between quadratic step and gradient= 55.67 degrees. ILin= 1 X=0.000D+00 Y=-9.770664960209D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770664960214D+02 DE=-4.72D-10 Iteration 4 EE= -977.066496021415 Delta-E= -0.000000000472 Grad=2.635D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.066496021 a.u. after 4 cycles Convg = 0.2635D-06 38 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 13:50:16 2008, MaxMem= 62914560 cpu: 1215.3 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 174 NOA= 68 NOB= 68 NVA= 106 NVB= 106 Leave Link 801 at Sat May 31 13:50:17 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 16. Will process 17 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13226. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat May 31 13:50:35 2008, MaxMem= 62914560 cpu: 17.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 16. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat May 31 13:50:36 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 16. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914462. G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sat May 31 14:02:21 2008, MaxMem= 62914560 cpu: 702.0 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914462 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.275943D+03 2 0.352780D+02 0.234916D+03 3 -0.192232D+02 -0.206142D+02 0.211016D+03 Isotropic polarizability for W= 0.000000 240.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat May 31 14:12:45 2008, MaxMem= 62914560 cpu: 621.4 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.48234 -10.35135 -10.35106 -10.32334 -10.31612 Alpha occ. eigenvalues -- -10.31589 -3.74073 -3.74037 -3.73405 -3.72118 Alpha occ. eigenvalues -- -3.71968 -2.38384 -2.38016 -2.38006 -2.37860 Alpha occ. eigenvalues -- -2.37769 -2.37727 -2.37395 -2.37171 -2.37133 Alpha occ. eigenvalues -- -2.36269 -2.36016 -2.35860 -2.35770 -2.35754 Alpha occ. eigenvalues -- -2.35702 -1.07384 -0.91798 -0.88326 -0.75024 Alpha occ. eigenvalues -- -0.74313 -0.64642 -0.59943 -0.58122 -0.54953 Alpha occ. eigenvalues -- -0.53331 -0.52088 -0.50805 -0.49759 -0.48927 Alpha occ. eigenvalues -- -0.48683 -0.48140 -0.47982 -0.47757 -0.47377 Alpha occ. eigenvalues -- -0.47289 -0.46922 -0.46410 -0.46179 -0.45941 Alpha occ. eigenvalues -- -0.45690 -0.45590 -0.45307 -0.45287 -0.44976 Alpha occ. eigenvalues -- -0.44851 -0.44381 -0.43901 -0.43761 -0.43604 Alpha occ. eigenvalues -- -0.43224 -0.43178 -0.42366 -0.39899 -0.38605 Alpha occ. eigenvalues -- -0.37941 -0.37169 -0.32847 Alpha virt. eigenvalues -- -0.22584 -0.20295 -0.18300 -0.15185 -0.14380 Alpha virt. eigenvalues -- -0.13936 -0.12882 -0.12337 -0.11651 -0.08837 Alpha virt. eigenvalues -- -0.08431 -0.08378 -0.06730 -0.06317 -0.05199 Alpha virt. eigenvalues -- -0.05087 -0.04730 -0.04287 -0.03193 -0.02701 Alpha virt. eigenvalues -- -0.01627 -0.00246 0.00457 0.00786 0.01285 Alpha virt. eigenvalues -- 0.01571 0.01777 0.02348 0.02512 0.03122 Alpha virt. eigenvalues -- 0.05022 0.06736 0.07242 0.08018 0.08466 Alpha virt. eigenvalues -- 0.09135 0.09552 0.11481 0.12248 0.13805 Alpha virt. eigenvalues -- 0.14527 0.16134 0.16481 0.19200 0.20495 Alpha virt. eigenvalues -- 0.23089 0.23466 0.25192 0.27186 0.27996 Alpha virt. eigenvalues -- 0.29259 0.30433 0.31703 0.32648 0.32968 Alpha virt. eigenvalues -- 0.35794 0.36288 0.39474 0.39894 0.40050 Alpha virt. eigenvalues -- 0.40811 0.42181 0.43351 0.44222 0.46004 Alpha virt. eigenvalues -- 0.47746 0.48172 0.50275 0.51979 0.54136 Alpha virt. eigenvalues -- 0.54564 0.55059 0.55944 0.56900 0.57525 Alpha virt. eigenvalues -- 0.58371 0.59372 0.59784 0.61340 0.61830 Alpha virt. eigenvalues -- 0.63700 0.64860 0.66035 0.67163 0.68810 Alpha virt. eigenvalues -- 0.71490 0.76604 0.84158 0.84762 0.90731 Alpha virt. eigenvalues -- 0.93416 0.96615 0.98729 1.00116 1.02062 Alpha virt. eigenvalues -- 1.05936 1.10172 1.11390 1.15757 1.29952 Alpha virt. eigenvalues -- 1.38446 1.47261 1.58292 1.70633 1.75533 Alpha virt. eigenvalues -- 2.60552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221509 0.472574 -0.071218 -0.024357 -0.173034 0.418336 2 C 0.472574 5.026431 0.518533 -0.050283 -0.024581 -0.046041 3 C -0.071218 0.518533 4.976407 0.518575 -0.071811 -0.031302 4 C -0.024357 -0.050283 0.518575 5.025543 0.473073 -0.046009 5 C -0.173034 -0.024581 -0.071811 0.473073 5.224228 0.420411 6 N 0.418336 -0.046041 -0.031302 -0.046009 0.420411 6.465086 7 H 0.004235 -0.025247 0.332374 -0.025158 0.004297 -0.000164 8 H 0.332976 -0.033193 0.005385 -0.000697 0.003895 -0.027421 9 H -0.022290 0.323472 -0.015385 0.004151 0.000678 0.003280 10 H 0.000677 0.004165 -0.015227 0.323261 -0.022451 0.003306 11 H 0.003887 -0.000697 0.005379 -0.033081 0.332572 -0.027187 12 Ag -0.005269 0.000834 -0.003214 0.000463 -0.005292 0.118304 13 Ag 0.000326 -0.000110 -0.000064 -0.000103 -0.000334 -0.004939 14 Ag -0.000136 0.000068 0.000073 0.000219 0.000340 -0.001533 15 Ag -0.000022 0.000006 -0.000001 -0.000025 0.000039 -0.000043 16 Ag 0.000111 -0.000022 0.000002 -0.000008 -0.000011 -0.000149 7 8 9 10 11 12 1 C 0.004235 0.332976 -0.022290 0.000677 0.003887 -0.005269 2 C -0.025247 -0.033193 0.323472 0.004165 -0.000697 0.000834 3 C 0.332374 0.005385 -0.015385 -0.015227 0.005379 -0.003214 4 C -0.025158 -0.000697 0.004151 0.323261 -0.033081 0.000463 5 C 0.004297 0.003895 0.000678 -0.022451 0.332572 -0.005292 6 N -0.000164 -0.027421 0.003280 0.003306 -0.027187 0.118304 7 H 0.440343 -0.000059 -0.001935 -0.001936 -0.000059 0.000226 8 H -0.000059 0.468847 0.000587 0.000002 -0.000118 0.001952 9 H -0.001935 0.000587 0.445906 -0.000080 0.000002 0.000799 10 H -0.001936 0.000002 -0.000080 0.446971 0.000616 0.000869 11 H -0.000059 -0.000118 0.000002 0.000616 0.470346 0.001613 12 Ag 0.000226 0.001952 0.000799 0.000869 0.001613 18.437878 13 Ag -0.000001 -0.000286 0.000020 0.000034 0.000239 0.150625 14 Ag -0.000024 0.000305 0.000053 0.000021 0.000179 0.083722 15 Ag 0.000000 -0.000004 0.000000 0.000003 0.000014 0.000274 16 Ag 0.000000 0.000055 0.000002 0.000001 0.000038 0.000186 13 14 15 16 1 C 0.000326 -0.000136 -0.000022 0.000111 2 C -0.000110 0.000068 0.000006 -0.000022 3 C -0.000064 0.000073 -0.000001 0.000002 4 C -0.000103 0.000219 -0.000025 -0.000008 5 C -0.000334 0.000340 0.000039 -0.000011 6 N -0.004939 -0.001533 -0.000043 -0.000149 7 H -0.000001 -0.000024 0.000000 0.000000 8 H -0.000286 0.000305 -0.000004 0.000055 9 H 0.000020 0.000053 0.000000 0.000002 10 H 0.000034 0.000021 0.000003 0.000001 11 H 0.000239 0.000179 0.000014 0.000038 12 Ag 0.150625 0.083722 0.000274 0.000186 13 Ag 18.611513 0.143143 -0.004114 -0.004278 14 Ag 0.143143 18.488872 0.072932 0.073128 15 Ag -0.004114 0.072932 18.563215 0.222626 16 Ag -0.004278 0.073128 0.222626 18.559829 Mulliken atomic charges: 1 1 C -0.158304 2 C -0.165912 3 C -0.148505 4 C -0.165562 5 C -0.162020 6 N -0.243934 7 H 0.273108 8 H 0.247777 9 H 0.260739 10 H 0.259769 11 H 0.246256 12 Ag 0.216028 13 Ag 0.108329 14 Ag 0.138639 15 Ag 0.145100 16 Ag 0.148491 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.089473 2 C 0.094827 3 C 0.124603 4 C 0.094207 5 C 0.084236 6 N -0.243934 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.216028 13 Ag 0.108329 14 Ag 0.138639 15 Ag 0.145100 16 Ag 0.148491 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.113912 2 C -0.115287 3 C 0.121288 4 C -0.116668 5 C 0.102116 6 N -0.428723 7 H 0.085006 8 H 0.074400 9 H 0.076026 10 H 0.075077 11 H 0.071918 12 Ag 0.391925 13 Ag 0.075597 14 Ag 0.177846 15 Ag 0.148118 16 Ag 0.147449 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.188312 2 C -0.039261 3 C 0.206294 4 C -0.041591 5 C 0.174035 6 N -0.428723 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.391925 13 Ag 0.075597 14 Ag 0.177846 15 Ag 0.148118 16 Ag 0.147449 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 7131.9420 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.4166 Y= -0.2186 Z= 0.7663 Tot= 6.4659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9448 YY= -106.8088 ZZ= -112.8450 XY= 10.1224 XZ= -2.4300 YZ= -0.3237 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.9214 YY= -18.9426 ZZ= -24.9788 XY= 10.1224 XZ= -2.4300 YZ= -0.3237 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 168.2093 YYY= -59.8437 ZZZ= 34.6651 XYY= -95.0671 XXY= -25.7780 XXZ= 44.5166 XZZ= -120.4292 YZZ= -6.2948 YYZ= -14.1843 XYZ= 31.4607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4331.8268 YYYY= -1461.6852 ZZZZ= -1099.3202 XXXY= -523.9670 XXXZ= 486.8976 YYYX= -546.1712 YYYZ= 304.7800 ZZZX= 243.9274 ZZZY= 276.9756 XXYY= -1322.7100 XXZZ= -1395.3927 YYZZ= -421.8412 XXYZ= 268.5715 YYXZ= 149.6681 ZZXY= -209.7334 N-N= 1.123396758007D+03 E-N=-4.372792251711D+03 KE= 5.167175965940D+02 Exact polarizability: 275.943 35.278 234.916 -19.223 -20.614 211.016 Approx polarizability: 381.215 44.273 406.387 -21.516 -7.970 369.103 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 31 14:12:47 2008, MaxMem= 62914560 cpu: 1.4 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 2.52450139D+00-8.60144740D-02 3.01476227D-01 Polarizability= 2.75943354D+02 3.52779937D+01 2.34916178D+02 -1.92232302D+01-2.06142262D+01 2.11016248D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406123 0.000447080 0.000431981 2 6 -0.000458318 0.000210567 0.000057824 3 6 0.000501277 -0.000082608 0.000109643 4 6 -0.000496443 -0.000109784 -0.000168157 5 6 0.000391675 -0.000579528 -0.000243516 6 7 -0.001791291 0.000260557 -0.000323202 7 1 -0.000029089 0.000046028 -0.000070439 8 1 0.000182076 0.000085723 0.000049833 9 1 0.000112356 -0.000059727 -0.000091400 10 1 0.000115005 0.000109261 -0.000005765 11 1 0.000162125 -0.000066942 -0.000084138 12 47 0.002168824 -0.000510751 0.000551531 13 47 -0.000196990 -0.000122204 0.000094430 14 47 0.000322469 0.000710203 -0.000582722 15 47 0.000258243 -0.000040862 0.000277424 16 47 0.000241685 -0.000297013 -0.000003326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002168824 RMS 0.000500117 Leave Link 716 at Sat May 31 14:12:48 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Sat May 31 14:12:48 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.8797927352 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 14:12:51 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13226. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 14:13:02 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1123.9574601408 hartrees. Leave Link 303 at Sat May 31 14:13:03 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 14:13:04 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062504044187 Grad=1.345D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770625040442D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770628118042D+02 DE=-3.08D-04 ILin= 3 X=4.243D-01 Y=-9.770628671758D+02 DE=-3.63D-04 ILin= 4 X=6.000D-01 Y=-9.770628733893D+02 DE=-3.69D-04 ILin= 5 X=8.485D-01 Y=-9.770627380516D+02 DE=-2.34D-04 An expanding polynomial of degree 5 produced 0.5251 Iteration 2 EE= -977.062881067565 Delta-E= -0.000377023377 Grad=6.443D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.06D-04 Max=3.31D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.15D-04 Max=4.69D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.87D-05 Max=6.87D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.30D-05 Max=5.50D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.09D-05 Max=2.65D-04 LinEq1: Iter= 5 NonCon= 1 RMS=8.75D-06 Max=3.07D-04 LinEq1: Iter= 6 NonCon= 1 RMS=4.81D-06 Max=9.02D-05 LinEq1: Iter= 7 NonCon= 1 RMS=3.27D-06 Max=9.15D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.04D-06 Max=1.96D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.52D-07 Max=8.86D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.04D-07 Max=5.63D-06 LinEq1: Iter= 11 NonCon= 1 RMS=9.48D-08 Max=1.40D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.35D-08 Max=5.37D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.55D-08 Max=2.82D-07 LinEq1: Iter= 14 NonCon= 0 RMS=5.79D-09 Max=9.90D-08 Linear equations converged to 1.201D-08 1.201D-07 after 14 iterations. Angle between quadratic step and gradient= 50.60 degrees. ILin= 1 X=0.000D+00 Y=-9.770628810676D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770629199389D+02 DE=-3.89D-05 ILin= 3 X=1.414D+00 Y=-9.770629132754D+02 DE=-3.22D-05 An expanding polynomial of degree 3 produced 1.0001 Iteration 3 EE= -977.062919938853 Delta-E= -0.000038871288 Grad=2.010D-05 QCNR: CnvC1=2.01D-10 CnvC2=2.01D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.83D-07 Max=5.74D-06 LinEq1: Iter= 1 NonCon= 1 RMS=9.36D-08 Max=2.31D-06 LinEq1: Iter= 2 NonCon= 1 RMS=6.08D-08 Max=2.07D-06 LinEq1: Iter= 3 NonCon= 1 RMS=4.41D-08 Max=8.36D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.67D-08 Max=4.35D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.16D-08 Max=3.06D-07 LinEq1: Iter= 6 NonCon= 1 RMS=6.90D-09 Max=2.14D-07 LinEq1: Iter= 7 NonCon= 1 RMS=3.27D-09 Max=9.71D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.71D-09 Max=3.98D-08 LinEq1: Iter= 9 NonCon= 1 RMS=8.60D-10 Max=2.36D-08 LinEq1: Iter= 10 NonCon= 1 RMS=4.60D-10 Max=1.49D-08 LinEq1: Iter= 11 NonCon= 1 RMS=1.74D-10 Max=3.99D-09 LinEq1: Iter= 12 NonCon= 0 RMS=6.04D-11 Max=9.11D-10 Linear equations converged to 2.010D-10 2.010D-09 after 12 iterations. Angle between quadratic step and gradient= 66.60 degrees. ILin= 1 X=0.000D+00 Y=-9.770629199389D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770629199390D+02 DE=-1.44D-10 Iteration 4 EE= -977.062919938996 Delta-E= -0.000000000144 Grad=2.232D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062919939 a.u. after 4 cycles Convg = 0.2232D-06 36 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 14:32:35 2008, MaxMem= 62914560 cpu: 1166.9 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 174 NOA= 68 NOB= 68 NVA= 106 NVB= 106 Leave Link 801 at Sat May 31 14:32:36 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 16. Will process 17 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13226. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat May 31 14:32:54 2008, MaxMem= 62914560 cpu: 17.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 16. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat May 31 14:32:55 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 16. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914462. G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sat May 31 14:44:40 2008, MaxMem= 62914560 cpu: 701.5 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914462 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.273522D+03 2 0.332198D+02 0.232564D+03 3 -0.185322D+02 -0.211021D+02 0.209821D+03 Isotropic polarizability for W= 0.000000 238.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat May 31 14:55:22 2008, MaxMem= 62914560 cpu: 639.6 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.49631 -10.36766 -10.36607 -10.34138 -10.33439 Alpha occ. eigenvalues -- -10.33234 -3.73391 -3.73335 -3.73218 -3.72438 Alpha occ. eigenvalues -- -3.72273 -2.37704 -2.37381 -2.37326 -2.37180 Alpha occ. eigenvalues -- -2.37150 -2.37083 -2.37031 -2.36982 -2.36952 Alpha occ. eigenvalues -- -2.36520 -2.36321 -2.36207 -2.36183 -2.36087 Alpha occ. eigenvalues -- -2.35901 -1.08898 -0.93519 -0.89948 -0.76651 Alpha occ. eigenvalues -- -0.76012 -0.66280 -0.61590 -0.59854 -0.56593 Alpha occ. eigenvalues -- -0.54857 -0.53587 -0.50495 -0.49686 -0.49182 Alpha occ. eigenvalues -- -0.48724 -0.48373 -0.48302 -0.47421 -0.47247 Alpha occ. eigenvalues -- -0.46908 -0.46540 -0.46271 -0.46013 -0.45884 Alpha occ. eigenvalues -- -0.45469 -0.45378 -0.45258 -0.44911 -0.44616 Alpha occ. eigenvalues -- -0.44467 -0.44397 -0.44077 -0.43996 -0.43621 Alpha occ. eigenvalues -- -0.43547 -0.42872 -0.42803 -0.41228 -0.39594 Alpha occ. eigenvalues -- -0.39441 -0.36873 -0.32736 Alpha virt. eigenvalues -- -0.21795 -0.20212 -0.18238 -0.16751 -0.14560 Alpha virt. eigenvalues -- -0.14148 -0.13738 -0.12023 -0.11070 -0.08922 Alpha virt. eigenvalues -- -0.08335 -0.08009 -0.07406 -0.06208 -0.05206 Alpha virt. eigenvalues -- -0.05004 -0.04307 -0.03993 -0.02983 -0.02629 Alpha virt. eigenvalues -- -0.01140 -0.00505 0.00312 0.00813 0.01045 Alpha virt. eigenvalues -- 0.01529 0.01910 0.02358 0.02398 0.03334 Alpha virt. eigenvalues -- 0.03905 0.05110 0.05683 0.07494 0.08419 Alpha virt. eigenvalues -- 0.08597 0.09141 0.10796 0.12305 0.12905 Alpha virt. eigenvalues -- 0.13683 0.14713 0.15810 0.18110 0.18717 Alpha virt. eigenvalues -- 0.21677 0.21946 0.23543 0.25553 0.26778 Alpha virt. eigenvalues -- 0.27700 0.28517 0.30036 0.31036 0.31936 Alpha virt. eigenvalues -- 0.34090 0.34715 0.38352 0.40132 0.40278 Alpha virt. eigenvalues -- 0.41163 0.42062 0.43476 0.44336 0.45403 Alpha virt. eigenvalues -- 0.46306 0.47613 0.49861 0.51614 0.52812 Alpha virt. eigenvalues -- 0.53654 0.54401 0.55538 0.56791 0.57475 Alpha virt. eigenvalues -- 0.58437 0.58754 0.58985 0.61501 0.61862 Alpha virt. eigenvalues -- 0.62877 0.64608 0.66337 0.67361 0.68751 Alpha virt. eigenvalues -- 0.70695 0.76524 0.83766 0.84521 0.90856 Alpha virt. eigenvalues -- 0.93006 0.94663 0.97296 0.98289 1.00470 Alpha virt. eigenvalues -- 1.04141 1.08489 1.09978 1.15069 1.28253 Alpha virt. eigenvalues -- 1.36775 1.48150 1.56830 1.70324 1.75584 Alpha virt. eigenvalues -- 2.60053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223740 0.470008 -0.072260 -0.023545 -0.175322 0.422618 2 C 0.470008 5.040816 0.518912 -0.051483 -0.024108 -0.046919 3 C -0.072260 0.518912 4.981634 0.519771 -0.071549 -0.031537 4 C -0.023545 -0.051483 0.519771 5.027069 0.470501 -0.045839 5 C -0.175322 -0.024108 -0.071549 0.470501 5.221162 0.423418 6 N 0.422618 -0.046919 -0.031537 -0.045839 0.423418 6.459798 7 H 0.004190 -0.026030 0.331139 -0.024381 0.004342 -0.000169 8 H 0.332927 -0.035478 0.005313 -0.000788 0.004234 -0.026746 9 H -0.021901 0.321289 -0.015385 0.004210 0.000661 0.003358 10 H 0.000701 0.004166 -0.016112 0.323629 -0.021421 0.003274 11 H 0.004095 -0.000715 0.005353 -0.033783 0.334312 -0.026756 12 Ag -0.004707 0.000763 -0.003170 0.000333 -0.004668 0.109340 13 Ag 0.000195 -0.000113 -0.000065 -0.000092 -0.000336 -0.004928 14 Ag -0.000333 0.000082 0.000062 0.000265 0.000315 -0.000726 15 Ag -0.000020 0.000006 -0.000001 -0.000026 0.000035 -0.000051 16 Ag 0.000103 -0.000023 0.000002 -0.000009 -0.000011 -0.000158 7 8 9 10 11 12 1 C 0.004190 0.332927 -0.021901 0.000701 0.004095 -0.004707 2 C -0.026030 -0.035478 0.321289 0.004166 -0.000715 0.000763 3 C 0.331139 0.005313 -0.015385 -0.016112 0.005353 -0.003170 4 C -0.024381 -0.000788 0.004210 0.323629 -0.033783 0.000333 5 C 0.004342 0.004234 0.000661 -0.021421 0.334312 -0.004668 6 N -0.000169 -0.026746 0.003358 0.003274 -0.026756 0.109340 7 H 0.449275 -0.000062 -0.001850 -0.001895 -0.000059 0.000248 8 H -0.000062 0.471691 0.000780 0.000002 -0.000111 0.002361 9 H -0.001850 0.000780 0.457403 -0.000081 0.000002 0.000872 10 H -0.001895 0.000002 -0.000081 0.444612 0.000591 0.000858 11 H -0.000059 -0.000111 0.000002 0.000591 0.460790 0.001408 12 Ag 0.000248 0.002361 0.000872 0.000858 0.001408 18.454276 13 Ag 0.000000 -0.000260 0.000018 0.000031 0.000223 0.160160 14 Ag -0.000023 0.000255 0.000052 0.000015 0.000071 0.082313 15 Ag 0.000000 -0.000005 0.000000 0.000003 0.000017 0.000282 16 Ag 0.000000 0.000058 0.000002 0.000001 0.000033 -0.000022 13 14 15 16 1 C 0.000195 -0.000333 -0.000020 0.000103 2 C -0.000113 0.000082 0.000006 -0.000023 3 C -0.000065 0.000062 -0.000001 0.000002 4 C -0.000092 0.000265 -0.000026 -0.000009 5 C -0.000336 0.000315 0.000035 -0.000011 6 N -0.004928 -0.000726 -0.000051 -0.000158 7 H 0.000000 -0.000023 0.000000 0.000000 8 H -0.000260 0.000255 -0.000005 0.000058 9 H 0.000018 0.000052 0.000000 0.000002 10 H 0.000031 0.000015 0.000003 0.000001 11 H 0.000223 0.000071 0.000017 0.000033 12 Ag 0.160160 0.082313 0.000282 -0.000022 13 Ag 18.626510 0.133368 -0.003618 -0.004249 14 Ag 0.133368 18.478992 0.082031 0.083618 15 Ag -0.003618 0.082031 18.523907 0.215232 16 Ag -0.004249 0.083618 0.215232 18.548457 Mulliken atomic charges: 1 1 C -0.160488 2 C -0.171175 3 C -0.152109 4 C -0.165836 5 C -0.161568 6 N -0.237977 7 H 0.265273 8 H 0.245828 9 H 0.250569 10 H 0.261626 11 H 0.254529 12 Ag 0.199354 13 Ag 0.093157 14 Ag 0.139643 15 Ag 0.182208 16 Ag 0.156967 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.085340 2 C 0.079393 3 C 0.113164 4 C 0.095790 5 C 0.092961 6 N -0.237977 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.199354 13 Ag 0.093157 14 Ag 0.139643 15 Ag 0.182208 16 Ag 0.156967 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.114799 2 C -0.117991 3 C 0.114758 4 C -0.115467 5 C 0.106800 6 N -0.424662 7 H 0.076477 8 H 0.072339 9 H 0.065504 10 H 0.076674 11 H 0.078708 12 Ag 0.373308 13 Ag 0.047636 14 Ag 0.185153 15 Ag 0.192264 16 Ag 0.153699 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.187138 2 C -0.052486 3 C 0.191235 4 C -0.038793 5 C 0.185508 6 N -0.424662 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.373308 13 Ag 0.047636 14 Ag 0.185153 15 Ag 0.192264 16 Ag 0.153699 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 7133.5961 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9338 Y= -1.5048 Z= 0.9566 Tot= 5.2461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.1930 YY= -106.6925 ZZ= -112.9379 XY= 10.1389 XZ= -3.3473 YZ= -0.1767 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.4148 YY= -18.0847 ZZ= -24.3301 XY= 10.1389 XZ= -3.3473 YZ= -0.1767 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 123.4932 YYY= -71.3040 ZZZ= 36.9307 XYY= -103.0478 XXY= -40.4086 XXZ= 43.2903 XZZ= -123.9524 YZZ= -9.8825 YYZ= -11.3770 XYZ= 32.8480 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4553.3778 YYYY= -1459.0346 ZZZZ= -1099.4234 XXXY= -554.0090 XXXZ= 454.9359 YYYX= -538.6701 YYYZ= 307.9410 ZZZX= 238.5738 ZZZY= 277.9335 XXYY= -1320.5755 XXZZ= -1394.2035 YYZZ= -423.9813 XXYZ= 260.4293 YYXZ= 145.1882 ZZXY= -208.5119 N-N= 1.123957460141D+03 E-N=-4.373405169611D+03 KE= 5.167272711224D+02 Exact polarizability: 273.522 33.220 232.564 -18.532 -21.102 209.821 Approx polarizability: 378.159 40.959 401.173 -20.331 -9.583 365.563 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 31 14:55:24 2008, MaxMem= 62914560 cpu: 1.4 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 1.94110319D+00-5.92032810D-01 3.76357775D-01 Polarizability= 2.73522051D+02 3.32197854D+01 2.32564003D+02 -1.85321750D+01-2.11020912D+01 2.09821002D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384363 -0.000207249 -0.000050388 2 6 -0.000438245 0.000131194 -0.000172842 3 6 0.000083010 -0.000147196 -0.000149430 4 6 0.000396272 -0.000039755 -0.000045075 5 6 -0.000285078 -0.000135089 -0.000211696 6 7 -0.000124186 0.000313234 0.000077788 7 1 -0.000044254 -0.000228200 0.000017412 8 1 -0.000162486 -0.000052502 0.000084913 9 1 0.000057795 -0.000104011 0.000154076 10 1 -0.000086792 -0.000063019 0.000115472 11 1 0.000111854 -0.000100697 0.000106668 12 47 0.000225101 0.000089109 -0.000175398 13 47 0.000267961 -0.000239677 -0.000035807 14 47 -0.000724154 -0.000505952 0.000697617 15 47 0.000071880 -0.000524601 -0.000302621 16 47 0.000266959 -0.000075315 -0.000110688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724154 RMS 0.000251802 Leave Link 716 at Sat May 31 14:55:25 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Sat May 31 14:55:26 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.8797927352 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 14:55:28 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13226. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 14:55:39 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1123.8021253296 hartrees. Leave Link 303 at Sat May 31 14:55:40 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 14:55:41 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.061929343879 Grad=1.345D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770619293439D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770622385523D+02 DE=-3.09D-04 ILin= 3 X=4.243D-01 Y=-9.770622938728D+02 DE=-3.65D-04 ILin= 4 X=6.000D-01 Y=-9.770622992505D+02 DE=-3.70D-04 ILin= 5 X=8.485D-01 Y=-9.770621609983D+02 DE=-2.32D-04 An expanding polynomial of degree 5 produced 0.5232 Iteration 2 EE= -977.062307405422 Delta-E= -0.000378061543 Grad=6.461D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.06D-04 Max=3.55D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.16D-04 Max=4.77D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.88D-05 Max=6.66D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.36D-05 Max=5.54D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.21D-05 Max=2.94D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.05D-05 Max=3.31D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.05D-06 Max=1.06D-04 LinEq1: Iter= 7 NonCon= 1 RMS=3.36D-06 Max=1.02D-04 LinEq1: Iter= 8 NonCon= 1 RMS=1.11D-06 Max=2.31D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.85D-07 Max=1.03D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.26D-07 Max=6.91D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-07 Max=2.12D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.52D-08 Max=7.77D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.61D-08 Max=3.20D-07 LinEq1: Iter= 14 NonCon= 1 RMS=8.03D-09 Max=1.39D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.66D-09 Max=5.87D-08 Linear equations converged to 1.201D-08 1.201D-07 after 15 iterations. Angle between quadratic step and gradient= 50.55 degrees. ILin= 1 X=0.000D+00 Y=-9.770623074054D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770623463248D+02 DE=-3.89D-05 ILin= 3 X=1.414D+00 Y=-9.770623396452D+02 DE=-3.22D-05 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.770623073973D+02 DE= 8.10D-09 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.770622161867D+02 DE= 9.12D-05 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.770619959797D+02 DE= 3.11D-04 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.770615021149D+02 DE= 8.05D-04 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.770604387614D+02 DE= 1.87D-03 Reject polynomial minimum 1.000D+00. ILin= 9 X=1.131D+01 Y=-9.770582050345D+02 DE= 4.10D-03 Reject polynomial minimum 1.000D+00. ILin=10 X=1.600D+01 Y=-9.770535861582D+02 DE= 8.72D-03 Reject polynomial minimum 1.000D+00. ILin=11 X=2.263D+01 Y=-9.770441351317D+02 DE= 1.82D-02 Reject polynomial minimum 1.000D+00. ILin=12 X=3.200D+01 Y=-9.770249384634D+02 DE= 3.74D-02 Reject polynomial minimum 1.000D+00. ILin=13 X=4.525D+01 Y=-9.769861656467D+02 DE= 7.61D-02 Reject polynomial minimum 1.000D+00. ILin=14 X=6.400D+01 Y=-9.769082568709D+02 DE= 1.54D-01 Reject polynomial minimum 1.000D+00. ILin=15 X=9.051D+01 Y=-9.767526872726D+02 DE= 3.10D-01 Reject polynomial minimum 1.000D+00. ILin=16 X=1.280D+02 Y=-9.764449459786D+02 DE= 6.17D-01 No minimum found in polynomial. The polynomial fit failed. Using point 2. An expanding polynomial of degree 16 produced 1.0000 Iteration 3 EE= -977.062346324778 Delta-E= -0.000038919356 Grad=1.942D-05 QCNR: CnvC1=1.94D-10 CnvC2=1.94D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.84D-07 Max=5.67D-06 LinEq1: Iter= 1 NonCon= 1 RMS=9.39D-08 Max=2.43D-06 LinEq1: Iter= 2 NonCon= 1 RMS=5.90D-08 Max=1.88D-06 LinEq1: Iter= 3 NonCon= 1 RMS=4.41D-08 Max=8.98D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.79D-08 Max=4.74D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.36D-08 Max=3.12D-07 LinEq1: Iter= 6 NonCon= 1 RMS=6.63D-09 Max=1.96D-07 LinEq1: Iter= 7 NonCon= 1 RMS=2.31D-09 Max=9.26D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.59D-09 Max=4.36D-08 LinEq1: Iter= 9 NonCon= 1 RMS=8.37D-10 Max=2.57D-08 LinEq1: Iter= 10 NonCon= 1 RMS=3.97D-10 Max=1.19D-08 LinEq1: Iter= 11 NonCon= 1 RMS=1.80D-10 Max=4.87D-09 LinEq1: Iter= 12 NonCon= 0 RMS=6.43D-11 Max=1.13D-09 Linear equations converged to 1.942D-10 1.942D-09 after 12 iterations. Angle between quadratic step and gradient= 66.08 degrees. ILin= 1 X=0.000D+00 Y=-9.770623463248D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770623463249D+02 DE=-1.43D-10 Iteration 4 EE= -977.062346324921 Delta-E= -0.000000000143 Grad=2.312D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.062346325 a.u. after 4 cycles Convg = 0.2312D-06 50 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 15:23:10 2008, MaxMem= 62914560 cpu: 1643.4 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 174 NOA= 68 NOB= 68 NVA= 106 NVB= 106 Leave Link 801 at Sat May 31 15:23:11 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 16. Will process 17 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13226. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat May 31 15:23:29 2008, MaxMem= 62914560 cpu: 17.4 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 16. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat May 31 15:23:30 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 16. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914462. G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sat May 31 15:35:15 2008, MaxMem= 62914560 cpu: 701.8 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914462 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.274521D+03 2 0.363823D+02 0.234395D+03 3 -0.192558D+02 -0.194510D+02 0.209148D+03 Isotropic polarizability for W= 0.000000 239.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat May 31 15:45:37 2008, MaxMem= 62914560 cpu: 619.4 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.49354 -10.36537 -10.36331 -10.33946 -10.33240 Alpha occ. eigenvalues -- -10.33003 -3.73829 -3.73764 -3.73151 -3.72039 Alpha occ. eigenvalues -- -3.71806 -2.38126 -2.37766 -2.37738 -2.37598 Alpha occ. eigenvalues -- -2.37519 -2.37458 -2.37140 -2.36916 -2.36880 Alpha occ. eigenvalues -- -2.36102 -2.35920 -2.35781 -2.35761 -2.35654 Alpha occ. eigenvalues -- -2.35445 -1.08639 -0.93305 -0.89706 -0.76415 Alpha occ. eigenvalues -- -0.75790 -0.66047 -0.61358 -0.59635 -0.56353 Alpha occ. eigenvalues -- -0.54632 -0.53328 -0.50622 -0.49524 -0.49461 Alpha occ. eigenvalues -- -0.48732 -0.48432 -0.48324 -0.47502 -0.47228 Alpha occ. eigenvalues -- -0.47122 -0.46673 -0.46209 -0.46018 -0.45751 Alpha occ. eigenvalues -- -0.45458 -0.45366 -0.45193 -0.45084 -0.45041 Alpha occ. eigenvalues -- -0.44655 -0.44251 -0.43787 -0.43617 -0.43386 Alpha occ. eigenvalues -- -0.43145 -0.42935 -0.42547 -0.40956 -0.39356 Alpha occ. eigenvalues -- -0.39100 -0.36965 -0.32610 Alpha virt. eigenvalues -- -0.22333 -0.19945 -0.18092 -0.16528 -0.14332 Alpha virt. eigenvalues -- -0.14058 -0.13687 -0.12154 -0.11433 -0.08755 Alpha virt. eigenvalues -- -0.08420 -0.07987 -0.07088 -0.06108 -0.05094 Alpha virt. eigenvalues -- -0.04905 -0.04199 -0.04156 -0.02939 -0.02412 Alpha virt. eigenvalues -- -0.01244 -0.00181 0.00001 0.00431 0.01216 Alpha virt. eigenvalues -- 0.01820 0.02002 0.02689 0.02754 0.03421 Alpha virt. eigenvalues -- 0.03545 0.05228 0.05858 0.07784 0.08405 Alpha virt. eigenvalues -- 0.08499 0.09259 0.11081 0.11748 0.13186 Alpha virt. eigenvalues -- 0.14173 0.14892 0.16013 0.18198 0.18926 Alpha virt. eigenvalues -- 0.21930 0.22244 0.23838 0.25805 0.27045 Alpha virt. eigenvalues -- 0.27978 0.28671 0.30303 0.31279 0.32125 Alpha virt. eigenvalues -- 0.34292 0.34966 0.38572 0.39724 0.40246 Alpha virt. eigenvalues -- 0.40958 0.42253 0.43511 0.44311 0.45696 Alpha virt. eigenvalues -- 0.46479 0.47668 0.49968 0.51715 0.52928 Alpha virt. eigenvalues -- 0.53931 0.54426 0.55784 0.56956 0.57503 Alpha virt. eigenvalues -- 0.58266 0.58739 0.59085 0.61497 0.62087 Alpha virt. eigenvalues -- 0.63203 0.64603 0.66086 0.67254 0.68767 Alpha virt. eigenvalues -- 0.70936 0.76717 0.83994 0.84678 0.90831 Alpha virt. eigenvalues -- 0.93293 0.94820 0.97472 0.98503 1.00761 Alpha virt. eigenvalues -- 1.04318 1.08728 1.10139 1.15018 1.28481 Alpha virt. eigenvalues -- 1.36922 1.47527 1.57092 1.70815 1.75877 Alpha virt. eigenvalues -- 2.60411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217829 0.469728 -0.071117 -0.023725 -0.175563 0.421899 2 C 0.469728 5.029506 0.519752 -0.051773 -0.023635 -0.045934 3 C -0.071117 0.519752 4.983278 0.519045 -0.072918 -0.031602 4 C -0.023725 -0.051773 0.519045 5.040862 0.470275 -0.046902 5 C -0.175563 -0.023635 -0.072918 0.470275 5.225360 0.425054 6 N 0.421899 -0.045934 -0.031602 -0.046902 0.425054 6.459456 7 H 0.004279 -0.024518 0.330799 -0.025919 0.004257 -0.000170 8 H 0.334859 -0.034082 0.005349 -0.000726 0.004151 -0.026838 9 H -0.021069 0.323659 -0.016423 0.004153 0.000700 0.003253 10 H 0.000659 0.004223 -0.015435 0.320983 -0.021818 0.003383 11 H 0.004273 -0.000795 0.005301 -0.035509 0.332828 -0.026391 12 Ag -0.004515 0.000762 -0.003142 0.000417 -0.004584 0.108012 13 Ag 0.000295 -0.000109 -0.000070 -0.000117 -0.000455 -0.004603 14 Ag -0.000162 0.000096 0.000055 0.000228 0.000117 -0.000963 15 Ag -0.000025 0.000006 0.000000 -0.000024 0.000039 -0.000027 16 Ag 0.000109 -0.000021 0.000002 -0.000008 -0.000013 -0.000159 7 8 9 10 11 12 1 C 0.004279 0.334859 -0.021069 0.000659 0.004273 -0.004515 2 C -0.024518 -0.034082 0.323659 0.004223 -0.000795 0.000762 3 C 0.330799 0.005349 -0.016423 -0.015435 0.005301 -0.003142 4 C -0.025919 -0.000726 0.004153 0.320983 -0.035509 0.000417 5 C 0.004257 0.004151 0.000700 -0.021818 0.332828 -0.004584 6 N -0.000170 -0.026838 0.003253 0.003383 -0.026391 0.108012 7 H 0.451837 -0.000059 -0.001876 -0.001836 -0.000062 0.000251 8 H -0.000059 0.458177 0.000573 0.000002 -0.000110 0.001661 9 H -0.001876 0.000573 0.444875 -0.000081 0.000002 0.000801 10 H -0.001836 0.000002 -0.000081 0.459081 0.000807 0.000961 11 H -0.000062 -0.000110 0.000002 0.000807 0.471515 0.001956 12 Ag 0.000251 0.001661 0.000801 0.000961 0.001956 18.449189 13 Ag -0.000001 -0.000264 0.000018 0.000036 0.000240 0.157666 14 Ag -0.000022 0.000223 0.000046 0.000013 0.000142 0.088722 15 Ag 0.000000 -0.000005 0.000000 0.000003 0.000015 -0.000404 16 Ag 0.000000 0.000050 0.000002 0.000001 0.000039 -0.000099 13 14 15 16 1 C 0.000295 -0.000162 -0.000025 0.000109 2 C -0.000109 0.000096 0.000006 -0.000021 3 C -0.000070 0.000055 0.000000 0.000002 4 C -0.000117 0.000228 -0.000024 -0.000008 5 C -0.000455 0.000117 0.000039 -0.000013 6 N -0.004603 -0.000963 -0.000027 -0.000159 7 H -0.000001 -0.000022 0.000000 0.000000 8 H -0.000264 0.000223 -0.000005 0.000050 9 H 0.000018 0.000046 0.000000 0.000002 10 H 0.000036 0.000013 0.000003 0.000001 11 H 0.000240 0.000142 0.000015 0.000039 12 Ag 0.157666 0.088722 -0.000404 -0.000099 13 Ag 18.575946 0.139925 -0.003826 -0.003372 14 Ag 0.139925 18.485318 0.073876 0.073553 15 Ag -0.003826 0.073876 18.576518 0.222138 16 Ag -0.003372 0.073553 0.222138 18.545570 Mulliken atomic charges: 1 1 C -0.157754 2 C -0.166863 3 C -0.152873 4 C -0.171258 5 C -0.163794 6 N -0.237466 7 H 0.263038 8 H 0.257038 9 H 0.261367 10 H 0.249020 11 H 0.245749 12 Ag 0.202345 13 Ag 0.138692 14 Ag 0.138833 15 Ag 0.131717 16 Ag 0.162210 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.099284 2 C 0.094504 3 C 0.110165 4 C 0.077761 5 C 0.081954 6 N -0.237466 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.202345 13 Ag 0.138692 14 Ag 0.138833 15 Ag 0.131717 16 Ag 0.162210 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.118572 2 C -0.114424 3 C 0.114007 4 C -0.119716 5 C 0.104018 6 N -0.424352 7 H 0.074140 8 H 0.082172 9 H 0.076380 10 H 0.064179 11 H 0.071126 12 Ag 0.372432 13 Ag 0.111107 14 Ag 0.174645 15 Ag 0.129428 16 Ag 0.166284 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.200744 2 C -0.038044 3 C 0.188147 4 C -0.055537 5 C 0.175144 6 N -0.424352 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.372432 13 Ag 0.111107 14 Ag 0.174645 15 Ag 0.129428 16 Ag 0.166284 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 7134.0466 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2672 Y= 0.7362 Z= 0.7625 Tot= 5.3728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7256 YY= -106.4597 ZZ= -112.2441 XY= 10.4385 XZ= -2.3153 YZ= -0.7918 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.0842 YY= -17.6499 ZZ= -23.4343 XY= 10.4385 XZ= -2.3153 YZ= -0.7918 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 124.4872 YYY= -51.4260 ZZZ= 34.4909 XYY= -95.0347 XXY= -18.4012 XXZ= 47.0186 XZZ= -123.3979 YZZ= -3.8726 YYZ= -16.1683 XYZ= 31.8290 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4598.7436 YYYY= -1458.5870 ZZZZ= -1092.5222 XXXY= -492.0950 XXXZ= 484.8420 YYYX= -549.5640 YYYZ= 299.9306 ZZZX= 242.9433 ZZZY= 273.7061 XXYY= -1325.8085 XXZZ= -1394.9906 YYZZ= -418.3088 XXYZ= 265.8222 YYXZ= 153.3045 ZZXY= -210.7019 N-N= 1.123802125330D+03 E-N=-4.373205316215D+03 KE= 5.167285689443D+02 Exact polarizability: 274.521 36.382 234.395 -19.256 -19.451 209.148 Approx polarizability: 378.983 45.869 405.663 -21.502 -5.721 365.708 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 31 15:45:39 2008, MaxMem= 62914560 cpu: 1.4 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 2.07227816D+00 2.89640166D-01 3.00001646D-01 Polarizability= 2.74521433D+02 3.63823036D+01 2.34395204D+02 -1.92558465D+01-1.94510402D+01 2.09147567D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393138 0.000222677 0.000059423 2 6 0.000448273 -0.000134876 0.000166507 3 6 -0.000080644 0.000147610 0.000140343 4 6 -0.000396668 0.000036485 0.000038054 5 6 0.000280895 0.000135802 0.000199454 6 7 0.000105901 -0.000331104 -0.000080049 7 1 0.000048584 0.000223621 -0.000035090 8 1 0.000160415 0.000061272 -0.000060606 9 1 -0.000047546 0.000105958 -0.000140744 10 1 0.000090475 0.000053543 -0.000153004 11 1 -0.000120195 0.000102788 -0.000128497 12 47 -0.000191287 -0.000078038 0.000198282 13 47 -0.000300983 0.000349442 0.000044189 14 47 0.000720555 0.000499818 -0.000664992 15 47 -0.000072955 0.000428168 0.000282814 16 47 -0.000251682 0.000066561 0.000133917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720555 RMS 0.000249387 Leave Link 716 at Sat May 31 15:45:40 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Sat May 31 15:45:41 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.8797927352 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 15:45:43 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13226. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 15:45:54 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1123.8634867513 hartrees. Leave Link 303 at Sat May 31 15:45:55 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 15:45:56 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.061579095633 Grad=1.272D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770615790956D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770618594530D+02 DE=-2.80D-04 ILin= 3 X=4.243D-01 Y=-9.770619092029D+02 DE=-3.30D-04 ILin= 4 X=6.000D-01 Y=-9.770619130784D+02 DE=-3.34D-04 ILin= 5 X=8.485D-01 Y=-9.770617854428D+02 DE=-2.06D-04 An expanding polynomial of degree 5 produced 0.5209 Iteration 2 EE= -977.061920977951 Delta-E= -0.000341882318 Grad=5.871D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=9.44D-05 Max=3.08D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.03D-04 Max=3.77D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.64D-05 Max=7.97D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.28D-05 Max=5.50D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-05 Max=2.75D-04 LinEq1: Iter= 5 NonCon= 1 RMS=9.83D-06 Max=2.80D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.02D-06 Max=1.03D-04 LinEq1: Iter= 7 NonCon= 1 RMS=3.13D-06 Max=8.61D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-06 Max=2.05D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.41D-07 Max=1.03D-05 LinEq1: Iter= 10 NonCon= 1 RMS=1.78D-07 Max=5.75D-06 LinEq1: Iter= 11 NonCon= 1 RMS=9.42D-08 Max=2.22D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.00D-08 Max=7.23D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.13D-08 Max=1.88D-07 LinEq1: Iter= 14 NonCon= 0 RMS=5.95D-09 Max=1.08D-07 Linear equations converged to 1.201D-08 1.201D-07 after 14 iterations. Angle between quadratic step and gradient= 49.87 degrees. ILin= 1 X=0.000D+00 Y=-9.770619209780D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770619537076D+02 DE=-3.27D-05 ILin= 3 X=1.414D+00 Y=-9.770619480881D+02 DE=-2.71D-05 An expanding polynomial of degree 3 produced 0.9999 Iteration 3 EE= -977.061953707572 Delta-E= -0.000032729621 Grad=1.972D-05 QCNR: CnvC1=1.97D-10 CnvC2=1.97D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.72D-07 Max=4.07D-06 LinEq1: Iter= 1 NonCon= 1 RMS=8.71D-08 Max=2.31D-06 LinEq1: Iter= 2 NonCon= 1 RMS=4.74D-08 Max=1.47D-06 LinEq1: Iter= 3 NonCon= 1 RMS=3.77D-08 Max=7.87D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.53D-08 Max=4.01D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.24D-08 Max=2.74D-07 LinEq1: Iter= 6 NonCon= 1 RMS=5.71D-09 Max=1.88D-07 LinEq1: Iter= 7 NonCon= 1 RMS=2.25D-09 Max=9.06D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.67D-09 Max=5.45D-08 LinEq1: Iter= 9 NonCon= 1 RMS=6.43D-10 Max=1.73D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.63D-10 Max=6.10D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.36D-10 Max=3.22D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.46D-11 Max=1.11D-09 Linear equations converged to 1.972D-10 1.972D-09 after 12 iterations. Angle between quadratic step and gradient= 66.74 degrees. ILin= 1 X=0.000D+00 Y=-9.770619537076D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770619537077D+02 DE=-1.36D-10 Iteration 4 EE= -977.061953707709 Delta-E= -0.000000000136 Grad=2.095D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.061953708 a.u. after 4 cycles Convg = 0.2095D-06 36 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 16:05:19 2008, MaxMem= 62914560 cpu: 1158.4 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 174 NOA= 68 NOB= 68 NVA= 106 NVB= 106 Leave Link 801 at Sat May 31 16:05:20 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 16. Will process 17 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13226. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat May 31 16:05:38 2008, MaxMem= 62914560 cpu: 17.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 16. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat May 31 16:05:39 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 16. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914462. G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sat May 31 16:17:25 2008, MaxMem= 62914560 cpu: 703.1 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914462 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 4.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.274322D+03 2 0.350945D+02 0.232461D+03 3 -0.204231D+02 -0.199298D+02 0.210777D+03 Isotropic polarizability for W= 0.000000 239.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat May 31 16:28:07 2008, MaxMem= 62914560 cpu: 639.0 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.49462 -10.36599 -10.36501 -10.34073 -10.33310 Alpha occ. eigenvalues -- -10.33181 -3.73787 -3.73728 -3.73163 -3.72097 Alpha occ. eigenvalues -- -3.71851 -2.38088 -2.37724 -2.37705 -2.37562 Alpha occ. eigenvalues -- -2.37476 -2.37424 -2.37150 -2.36928 -2.36893 Alpha occ. eigenvalues -- -2.36155 -2.35979 -2.35839 -2.35808 -2.35700 Alpha occ. eigenvalues -- -2.35490 -1.08751 -0.93427 -0.89825 -0.76533 Alpha occ. eigenvalues -- -0.75913 -0.66165 -0.61476 -0.59758 -0.56474 Alpha occ. eigenvalues -- -0.54747 -0.53440 -0.50614 -0.49587 -0.49495 Alpha occ. eigenvalues -- -0.48735 -0.48428 -0.48353 -0.47483 -0.47244 Alpha occ. eigenvalues -- -0.47118 -0.46658 -0.46201 -0.46046 -0.45774 Alpha occ. eigenvalues -- -0.45443 -0.45370 -0.45242 -0.45079 -0.45004 Alpha occ. eigenvalues -- -0.44646 -0.44286 -0.43826 -0.43663 -0.43419 Alpha occ. eigenvalues -- -0.43199 -0.42938 -0.42608 -0.41043 -0.39477 Alpha occ. eigenvalues -- -0.39176 -0.36959 -0.32629 Alpha virt. eigenvalues -- -0.22284 -0.19969 -0.18104 -0.16642 -0.14450 Alpha virt. eigenvalues -- -0.14018 -0.13765 -0.12124 -0.11415 -0.08768 Alpha virt. eigenvalues -- -0.08443 -0.07980 -0.07104 -0.06178 -0.05168 Alpha virt. eigenvalues -- -0.04767 -0.04260 -0.04236 -0.02828 -0.02433 Alpha virt. eigenvalues -- -0.01246 -0.00298 0.00098 0.00538 0.01013 Alpha virt. eigenvalues -- 0.01805 0.01881 0.02613 0.02801 0.03422 Alpha virt. eigenvalues -- 0.03469 0.05081 0.05778 0.07622 0.08403 Alpha virt. eigenvalues -- 0.08519 0.09212 0.10980 0.11808 0.13051 Alpha virt. eigenvalues -- 0.14143 0.14764 0.15961 0.18134 0.18787 Alpha virt. eigenvalues -- 0.21863 0.22125 0.23706 0.25679 0.26957 Alpha virt. eigenvalues -- 0.27881 0.28528 0.30167 0.31161 0.32045 Alpha virt. eigenvalues -- 0.34164 0.34849 0.38453 0.39758 0.40241 Alpha virt. eigenvalues -- 0.40980 0.42228 0.43507 0.44277 0.45614 Alpha virt. eigenvalues -- 0.46422 0.47578 0.49901 0.51687 0.52864 Alpha virt. eigenvalues -- 0.53829 0.54377 0.55734 0.56886 0.57505 Alpha virt. eigenvalues -- 0.58271 0.58661 0.59033 0.61505 0.62052 Alpha virt. eigenvalues -- 0.63121 0.64597 0.66075 0.67254 0.68760 Alpha virt. eigenvalues -- 0.70855 0.76687 0.83928 0.84659 0.90826 Alpha virt. eigenvalues -- 0.93227 0.94691 0.97428 0.98346 1.00604 Alpha virt. eigenvalues -- 1.04209 1.08590 1.10033 1.14964 1.28361 Alpha virt. eigenvalues -- 1.36804 1.47576 1.56982 1.70767 1.75850 Alpha virt. eigenvalues -- 2.60354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.222069 0.469585 -0.072212 -0.023446 -0.175695 0.423062 2 C 0.469585 5.040286 0.519187 -0.051850 -0.023876 -0.046803 3 C -0.072212 0.519187 4.983565 0.519722 -0.071916 -0.031612 4 C -0.023446 -0.051850 0.519722 5.030885 0.470123 -0.046061 5 C -0.175695 -0.023876 -0.071916 0.470123 5.220949 0.424311 6 N 0.423062 -0.046803 -0.031612 -0.046061 0.424311 6.459151 7 H 0.004208 -0.025769 0.330731 -0.024657 0.004326 -0.000170 8 H 0.333529 -0.035454 0.005313 -0.000787 0.004272 -0.026648 9 H -0.021538 0.321562 -0.015736 0.004201 0.000667 0.003342 10 H 0.000693 0.004177 -0.016182 0.323057 -0.021269 0.003296 11 H 0.004182 -0.000740 0.005334 -0.034303 0.334304 -0.026549 12 Ag -0.004580 0.000783 -0.003133 0.000416 -0.004419 0.107517 13 Ag 0.000190 -0.000113 -0.000074 -0.000105 -0.000394 -0.004533 14 Ag -0.000283 0.000074 0.000056 0.000236 0.000244 -0.000993 15 Ag -0.000021 0.000007 -0.000001 -0.000025 0.000041 -0.000041 16 Ag 0.000103 -0.000021 0.000002 -0.000008 -0.000013 -0.000135 7 8 9 10 11 12 1 C 0.004208 0.333529 -0.021538 0.000693 0.004182 -0.004580 2 C -0.025769 -0.035454 0.321562 0.004177 -0.000740 0.000783 3 C 0.330731 0.005313 -0.015736 -0.016182 0.005334 -0.003133 4 C -0.024657 -0.000787 0.004201 0.323057 -0.034303 0.000416 5 C 0.004326 0.004272 0.000667 -0.021269 0.334304 -0.004419 6 N -0.000170 -0.026648 0.003342 0.003296 -0.026549 0.107517 7 H 0.452244 -0.000062 -0.001837 -0.001868 -0.000060 0.000253 8 H -0.000062 0.468192 0.000752 0.000002 -0.000110 0.002162 9 H -0.001837 0.000752 0.456229 -0.000081 0.000002 0.000869 10 H -0.001868 0.000002 -0.000081 0.448101 0.000636 0.000889 11 H -0.000060 -0.000110 0.000002 0.000636 0.461319 0.001464 12 Ag 0.000253 0.002162 0.000869 0.000889 0.001464 18.450347 13 Ag 0.000000 -0.000268 0.000019 0.000033 0.000218 0.158368 14 Ag -0.000022 0.000283 0.000049 0.000012 0.000094 0.088348 15 Ag 0.000000 -0.000003 0.000000 0.000003 0.000013 -0.000042 16 Ag 0.000000 0.000053 0.000002 0.000001 0.000032 -0.000445 13 14 15 16 1 C 0.000190 -0.000283 -0.000021 0.000103 2 C -0.000113 0.000074 0.000007 -0.000021 3 C -0.000074 0.000056 -0.000001 0.000002 4 C -0.000105 0.000236 -0.000025 -0.000008 5 C -0.000394 0.000244 0.000041 -0.000013 6 N -0.004533 -0.000993 -0.000041 -0.000135 7 H 0.000000 -0.000022 0.000000 0.000000 8 H -0.000268 0.000283 -0.000003 0.000053 9 H 0.000019 0.000049 0.000000 0.000002 10 H 0.000033 0.000012 0.000003 0.000001 11 H 0.000218 0.000094 0.000013 0.000032 12 Ag 0.158368 0.088348 -0.000042 -0.000445 13 Ag 18.578582 0.139236 -0.003191 -0.004041 14 Ag 0.139236 18.484524 0.074148 0.075263 15 Ag -0.003191 0.074148 18.541347 0.221323 16 Ag -0.004041 0.075263 0.221323 18.575836 Mulliken atomic charges: 1 1 C -0.159845 2 C -0.171034 3 C -0.153043 4 C -0.167397 5 C -0.161657 6 N -0.237134 7 H 0.262683 8 H 0.248773 9 H 0.251499 10 H 0.258502 11 H 0.254162 12 Ag 0.201200 13 Ag 0.136073 14 Ag 0.138731 15 Ag 0.166443 16 Ag 0.132046 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.088928 2 C 0.080464 3 C 0.109640 4 C 0.091105 5 C 0.092505 6 N -0.237134 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.201200 13 Ag 0.136073 14 Ag 0.138731 15 Ag 0.166443 16 Ag 0.132046 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.116280 2 C -0.117728 3 C 0.113722 4 C -0.116344 5 C 0.106695 6 N -0.424099 7 H 0.073736 8 H 0.074975 9 H 0.066402 10 H 0.073545 11 H 0.078351 12 Ag 0.371340 13 Ag 0.107191 14 Ag 0.175393 15 Ag 0.176716 16 Ag 0.123825 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.191255 2 C -0.051326 3 C 0.187458 4 C -0.042798 5 C 0.185046 6 N -0.424099 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.371340 13 Ag 0.107191 14 Ag 0.175393 15 Ag 0.176716 16 Ag 0.123825 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 7134.3018 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1909 Y= -0.2903 Z= -0.1513 Tot= 5.2012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8046 YY= -106.0995 ZZ= -112.8685 XY= 9.7665 XZ= -2.6223 YZ= -0.7174 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.1196 YY= -17.1753 ZZ= -23.9443 XY= 9.7665 XZ= -2.6223 YZ= -0.7174 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 122.1030 YYY= -60.3049 ZZZ= 27.9483 XYY= -99.5283 XXY= -31.5354 XXZ= 36.3006 XZZ= -121.1150 YZZ= -4.3309 YYZ= -17.1347 XYZ= 30.8067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4609.4624 YYYY= -1452.3721 ZZZZ= -1101.2627 XXXY= -539.1682 XXXZ= 450.0458 YYYX= -546.2039 YYYZ= 301.2341 ZZZX= 248.4320 ZZZY= 273.9833 XXYY= -1325.0393 XXZZ= -1402.4540 YYZZ= -418.8698 XXYZ= 263.4783 YYXZ= 150.6003 ZZXY= -213.7326 N-N= 1.123863486751D+03 E-N=-4.373270239787D+03 KE= 5.167289543051D+02 Exact polarizability: 274.322 35.094 232.461 -20.423 -19.930 210.777 Approx polarizability: 378.711 43.880 401.828 -23.280 -6.705 368.786 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 31 16:28:09 2008, MaxMem= 62914560 cpu: 1.4 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 2.04225141D+00-1.14203816D-01-5.95127206D-02 Polarizability= 2.74322118D+02 3.50944903D+01 2.32460938D+02 -2.04230691D+01-1.99298165D+01 2.10776766D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147932 -0.000212599 -0.000029767 2 6 -0.000249399 -0.000095033 0.000078435 3 6 -0.000118266 -0.000150233 -0.000018026 4 6 0.000307313 -0.000107160 0.000200975 5 6 -0.000310326 -0.000052319 -0.000083473 6 7 0.000178982 0.000060870 0.000305257 7 1 0.000064331 0.000024794 -0.000261718 8 1 -0.000053895 0.000100830 -0.000183326 9 1 0.000090735 0.000145695 -0.000186577 10 1 -0.000010896 0.000138233 -0.000245752 11 1 0.000118354 0.000104946 -0.000163946 12 47 -0.000265658 -0.000175123 -0.000052467 13 47 -0.000230480 -0.000034269 -0.000358876 14 47 0.000605601 0.000681059 -0.000185324 15 47 -0.000240084 -0.000226211 -0.000185241 16 47 -0.000034242 -0.000203480 -0.000519901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681059 RMS 0.000227634 Leave Link 716 at Sat May 31 16:28:09 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Leave Link 106 at Sat May 31 16:28:10 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1123.8797927352 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 31 16:28:13 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13226. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1022 NPtTot= 181564 NUsed= 186196 NTot= 186212 NSgBfM= 184 184 184 184. Leave Link 302 at Sat May 31 16:28:23 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1123.8960987191 hartrees. Leave Link 303 at Sat May 31 16:28:24 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 31 16:28:25 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 186196 LGW= 186195. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -977.062854292432 Grad=1.272D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.770628542924D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.770631327466D+02 DE=-2.78D-04 ILin= 3 X=4.243D-01 Y=-9.770631825439D+02 DE=-3.28D-04 ILin= 4 X=6.000D-01 Y=-9.770631874561D+02 DE=-3.33D-04 ILin= 5 X=8.485D-01 Y=-9.770630634683D+02 DE=-2.09D-04 An expanding polynomial of degree 5 produced 0.5234 Iteration 2 EE= -977.063194748989 Delta-E= -0.000340456557 Grad=5.841D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=9.46D-05 Max=2.88D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.02D-04 Max=4.00D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.61D-05 Max=8.31D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-05 Max=5.59D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.04D-05 Max=2.42D-04 LinEq1: Iter= 5 NonCon= 1 RMS=8.78D-06 Max=2.84D-04 LinEq1: Iter= 6 NonCon= 1 RMS=4.78D-06 Max=9.21D-05 LinEq1: Iter= 7 NonCon= 1 RMS=3.10D-06 Max=8.14D-05 LinEq1: Iter= 8 NonCon= 1 RMS=9.78D-07 Max=1.80D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.24D-07 Max=8.69D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.86D-07 Max=4.29D-06 LinEq1: Iter= 11 NonCon= 1 RMS=9.29D-08 Max=1.79D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.96D-08 Max=4.70D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.49D-08 Max=2.38D-07 LinEq1: Iter= 14 NonCon= 1 RMS=6.64D-09 Max=1.30D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.47D-09 Max=6.28D-08 Linear equations converged to 1.201D-08 1.201D-07 after 15 iterations. Angle between quadratic step and gradient= 49.99 degrees. ILin= 1 X=0.000D+00 Y=-9.770631947490D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770632275161D+02 DE=-3.28D-05 ILin= 3 X=1.414D+00 Y=-9.770632219009D+02 DE=-2.72D-05 An expanding polynomial of degree 3 produced 1.0002 Iteration 3 EE= -977.063227516059 Delta-E= -0.000032767070 Grad=1.944D-05 QCNR: CnvC1=1.94D-10 CnvC2=1.94D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.70D-07 Max=4.63D-06 LinEq1: Iter= 1 NonCon= 1 RMS=8.57D-08 Max=2.18D-06 LinEq1: Iter= 2 NonCon= 1 RMS=4.77D-08 Max=1.61D-06 LinEq1: Iter= 3 NonCon= 1 RMS=3.75D-08 Max=7.80D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.42D-08 Max=3.03D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.20D-08 Max=3.68D-07 LinEq1: Iter= 6 NonCon= 1 RMS=6.12D-09 Max=1.71D-07 LinEq1: Iter= 7 NonCon= 1 RMS=2.85D-09 Max=8.92D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.65D-09 Max=3.40D-08 LinEq1: Iter= 9 NonCon= 1 RMS=7.03D-10 Max=2.13D-08 LinEq1: Iter= 10 NonCon= 1 RMS=3.28D-10 Max=1.10D-08 LinEq1: Iter= 11 NonCon= 1 RMS=1.47D-10 Max=3.04D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.61D-11 Max=1.03D-09 Linear equations converged to 1.944D-10 1.944D-09 after 12 iterations. Angle between quadratic step and gradient= 66.88 degrees. ILin= 1 X=0.000D+00 Y=-9.770632275161D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.770632275162D+02 DE=-1.32D-10 Iteration 4 EE= -977.063227516191 Delta-E= -0.000000000132 Grad=2.159D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.063227516 a.u. after 4 cycles Convg = 0.2159D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.8909 Leave Link 508 at Sat May 31 16:48:19 2008, MaxMem= 62914560 cpu: 1189.1 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 174 NOA= 68 NOB= 68 NVA= 106 NVB= 106 Leave Link 801 at Sat May 31 16:48:20 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 16. Will process 17 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3058 LenP2D= 13226. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat May 31 16:48:38 2008, MaxMem= 62914560 cpu: 17.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 16. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat May 31 16:48:39 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 16. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914462. G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sat May 31 17:00:23 2008, MaxMem= 62914560 cpu: 701.4 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914462 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.273656D+03 2 0.343680D+02 0.234109D+03 3 -0.173937D+02 -0.205981D+02 0.208436D+03 Isotropic polarizability for W= 0.000000 238.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat May 31 17:10:47 2008, MaxMem= 62914560 cpu: 620.7 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.49523 -10.36643 -10.36498 -10.34011 -10.33292 Alpha occ. eigenvalues -- -10.33131 -3.73445 -3.73356 -3.73207 -3.72379 Alpha occ. eigenvalues -- -3.72227 -2.37742 -2.37412 -2.37356 -2.37213 Alpha occ. eigenvalues -- -2.37152 -2.37135 -2.37054 -2.36971 -2.36941 Alpha occ. eigenvalues -- -2.36468 -2.36261 -2.36159 -2.36123 -2.36038 Alpha occ. eigenvalues -- -2.35856 -1.08784 -0.93395 -0.89829 -0.76532 Alpha occ. eigenvalues -- -0.75889 -0.66159 -0.61469 -0.59728 -0.56473 Alpha occ. eigenvalues -- -0.54743 -0.53473 -0.50493 -0.49564 -0.49205 Alpha occ. eigenvalues -- -0.48700 -0.48373 -0.48289 -0.47394 -0.47264 Alpha occ. eigenvalues -- -0.46922 -0.46542 -0.46234 -0.46026 -0.45864 Alpha occ. eigenvalues -- -0.45423 -0.45356 -0.45261 -0.44933 -0.44652 Alpha occ. eigenvalues -- -0.44439 -0.44423 -0.44045 -0.43949 -0.43588 Alpha occ. eigenvalues -- -0.43499 -0.42878 -0.42747 -0.41136 -0.39474 Alpha occ. eigenvalues -- -0.39363 -0.36872 -0.32721 Alpha virt. eigenvalues -- -0.21852 -0.20168 -0.18225 -0.16638 -0.14439 Alpha virt. eigenvalues -- -0.14154 -0.13693 -0.12034 -0.11122 -0.08904 Alpha virt. eigenvalues -- -0.08256 -0.08019 -0.07368 -0.06204 -0.05121 Alpha virt. eigenvalues -- -0.04898 -0.04423 -0.04030 -0.02977 -0.02622 Alpha virt. eigenvalues -- -0.01138 -0.00417 0.00342 0.00600 0.01238 Alpha virt. eigenvalues -- 0.01550 0.02068 0.02341 0.02388 0.03443 Alpha virt. eigenvalues -- 0.03873 0.05263 0.05758 0.07654 0.08426 Alpha virt. eigenvalues -- 0.08608 0.09145 0.10881 0.12243 0.13042 Alpha virt. eigenvalues -- 0.13725 0.14837 0.15861 0.18167 0.18843 Alpha virt. eigenvalues -- 0.21757 0.22048 0.23684 0.25682 0.26867 Alpha virt. eigenvalues -- 0.27797 0.28657 0.30174 0.31157 0.32016 Alpha virt. eigenvalues -- 0.34215 0.34832 0.38471 0.40105 0.40283 Alpha virt. eigenvalues -- 0.41140 0.42087 0.43484 0.44369 0.45482 Alpha virt. eigenvalues -- 0.46373 0.47697 0.49926 0.51641 0.52875 Alpha virt. eigenvalues -- 0.53759 0.54448 0.55585 0.56863 0.57497 Alpha virt. eigenvalues -- 0.58507 0.58740 0.59033 0.61520 0.61864 Alpha virt. eigenvalues -- 0.62959 0.64624 0.66339 0.67361 0.68757 Alpha virt. eigenvalues -- 0.70775 0.76555 0.83834 0.84539 0.90861 Alpha virt. eigenvalues -- 0.93071 0.94798 0.97362 0.98431 1.00616 Alpha virt. eigenvalues -- 1.04272 1.08606 1.10085 1.15123 1.28375 Alpha virt. eigenvalues -- 1.36890 1.48102 1.56940 1.70373 1.75608 Alpha virt. eigenvalues -- 2.60110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219439 0.470134 -0.071183 -0.023834 -0.175176 0.421463 2 C 0.470134 5.030085 0.519505 -0.051433 -0.023872 -0.046050 3 C -0.071183 0.519505 4.981415 0.519113 -0.072575 -0.031531 4 C -0.023834 -0.051433 0.519113 5.036929 0.470680 -0.046681 5 C -0.175176 -0.023872 -0.072575 0.470680 5.225559 0.424157 6 N 0.421463 -0.046050 -0.031531 -0.046681 0.424157 6.460127 7 H 0.004260 -0.024786 0.331202 -0.025628 0.004272 -0.000169 8 H 0.334328 -0.034110 0.005351 -0.000726 0.004114 -0.026947 9 H -0.021415 0.323416 -0.016092 0.004161 0.000694 0.003269 10 H 0.000667 0.004211 -0.015383 0.321642 -0.021975 0.003361 11 H 0.004185 -0.000770 0.005320 -0.034973 0.332847 -0.026603 12 Ag -0.004639 0.000741 -0.003176 0.000336 -0.004812 0.109822 13 Ag 0.000301 -0.000109 -0.000061 -0.000105 -0.000398 -0.005001 14 Ag -0.000213 0.000103 0.000060 0.000258 0.000189 -0.000702 15 Ag -0.000024 0.000006 -0.000001 -0.000025 0.000033 -0.000036 16 Ag 0.000109 -0.000023 0.000002 -0.000010 -0.000011 -0.000182 7 8 9 10 11 12 1 C 0.004260 0.334328 -0.021415 0.000667 0.004185 -0.004639 2 C -0.024786 -0.034110 0.323416 0.004211 -0.000770 0.000741 3 C 0.331202 0.005351 -0.016092 -0.015383 0.005320 -0.003176 4 C -0.025628 -0.000726 0.004161 0.321642 -0.034973 0.000336 5 C 0.004272 0.004114 0.000694 -0.021975 0.332847 -0.004812 6 N -0.000169 -0.026947 0.003269 0.003361 -0.026603 0.109822 7 H 0.448856 -0.000059 -0.001887 -0.001863 -0.000061 0.000245 8 H -0.000059 0.461606 0.000599 0.000002 -0.000112 0.001851 9 H -0.001887 0.000599 0.446005 -0.000081 0.000002 0.000803 10 H -0.001863 0.000002 -0.000081 0.455495 0.000760 0.000927 11 H -0.000061 -0.000112 0.000002 0.000760 0.470962 0.001894 12 Ag 0.000245 0.001851 0.000803 0.000927 0.001894 18.453179 13 Ag -0.000001 -0.000258 0.000017 0.000034 0.000246 0.159366 14 Ag -0.000022 0.000196 0.000049 0.000016 0.000118 0.082688 15 Ag 0.000000 -0.000006 0.000000 0.000003 0.000019 -0.000089 16 Ag 0.000000 0.000055 0.000002 0.000001 0.000040 0.000286 13 14 15 16 1 C 0.000301 -0.000213 -0.000024 0.000109 2 C -0.000109 0.000103 0.000006 -0.000023 3 C -0.000061 0.000060 -0.000001 0.000002 4 C -0.000105 0.000258 -0.000025 -0.000010 5 C -0.000398 0.000189 0.000033 -0.000011 6 N -0.005001 -0.000702 -0.000036 -0.000182 7 H -0.000001 -0.000022 0.000000 0.000000 8 H -0.000258 0.000196 -0.000006 0.000055 9 H 0.000017 0.000049 0.000000 0.000002 10 H 0.000034 0.000016 0.000003 0.000001 11 H 0.000246 0.000118 0.000019 0.000040 12 Ag 0.159366 0.082688 -0.000089 0.000286 13 Ag 18.623603 0.134298 -0.004362 -0.003485 14 Ag 0.134298 18.479511 0.082415 0.081336 15 Ag -0.004362 0.082415 18.558284 0.215891 16 Ag -0.003485 0.081336 0.215891 18.519460 Mulliken atomic charges: 1 1 C -0.158404 2 C -0.167048 3 C -0.151964 4 C -0.169703 5 C -0.163727 6 N -0.238298 7 H 0.265643 8 H 0.254115 9 H 0.260461 10 H 0.252183 11 H 0.246126 12 Ag 0.200578 13 Ag 0.095915 14 Ag 0.139700 15 Ag 0.147893 16 Ag 0.186530 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095711 2 C 0.093413 3 C 0.113679 4 C 0.082479 5 C 0.082399 6 N -0.238298 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.200578 13 Ag 0.095915 14 Ag 0.139700 15 Ag 0.147893 16 Ag 0.186530 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.117072 2 C -0.114762 3 C 0.115097 4 C -0.118874 5 C 0.104146 6 N -0.424874 7 H 0.076891 8 H 0.079547 9 H 0.075487 10 H 0.067325 11 H 0.071483 12 Ag 0.374056 13 Ag 0.051593 14 Ag 0.185054 15 Ag 0.146950 16 Ag 0.193809 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.196619 2 C -0.039275 3 C 0.191988 4 C -0.051549 5 C 0.175629 6 N -0.424874 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.374056 13 Ag 0.051593 14 Ag 0.185054 15 Ag 0.146950 16 Ag 0.193809 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 7133.3336 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0098 Y= -0.4843 Z= 1.8608 Tot= 5.3661 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.1133 YY= -106.9446 ZZ= -112.4125 XY= 10.8419 XZ= -3.0047 YZ= -0.2459 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.3768 YY= -18.4545 ZZ= -23.9224 XY= 10.8419 XZ= -3.0047 YZ= -0.2459 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 125.8780 YYY= -62.5329 ZZZ= 43.3067 XYY= -98.7219 XXY= -27.3756 XXZ= 53.8991 XZZ= -126.0682 YZZ= -9.3969 YYZ= -10.4406 XYZ= 33.8532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4542.5784 YYYY= -1463.1375 ZZZZ= -1092.3850 XXXY= -506.5749 XXXZ= 490.1053 YYYX= -541.3247 YYYZ= 306.3518 ZZZX= 233.7386 ZZZY= 277.9989 XXYY= -1320.6744 XXZZ= -1387.3492 YYZZ= -423.4371 XXYZ= 262.8139 YYXZ= 147.8800 ZZXY= -205.5927 N-N= 1.123896098719D+03 E-N=-4.373340625395D+03 KE= 5.167268242076D+02 Exact polarizability: 273.656 34.368 234.109 -17.394 -20.598 208.436 Approx polarizability: 378.316 42.688 404.202 -18.604 -8.552 363.002 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 31 17:10:49 2008, MaxMem= 62914560 cpu: 1.4 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 1.97100462D+00-1.90544021D-01 7.32111985D-01 Polarizability= 2.73656010D+02 3.43679531D+01 2.34108580D+02 -1.73936516D+01-2.05980975D+01 2.08436265D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153508 0.000219507 0.000047988 2 6 0.000249049 0.000080165 -0.000063700 3 6 0.000117126 0.000146893 0.000008379 4 6 -0.000302814 0.000118753 -0.000225115 5 6 0.000313041 0.000058466 0.000059964 6 7 -0.000197427 -0.000076787 -0.000307723 7 1 -0.000059645 -0.000027912 0.000245550 8 1 0.000055616 -0.000104870 0.000205617 9 1 -0.000081224 -0.000149984 0.000199664 10 1 0.000008511 -0.000133022 0.000212452 11 1 -0.000126413 -0.000097261 0.000141084 12 47 0.000296526 0.000180064 0.000065195 13 47 0.000201482 0.000072794 0.000315677 14 47 -0.000603860 -0.000686560 0.000201243 15 47 0.000248361 0.000213866 0.000144439 16 47 0.000035179 0.000185888 0.000639011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686560 RMS 0.000232749 Leave Link 716 at Sat May 31 17:10:50 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 1 EMax= 4.71D-04 Max difference between off-diagonal Polarizability IMax= 1 JMax= 2 EMax= 6.75D-03 Max difference between analytic and numerical Polarizability IMax= 1 EMax= 3.68D-01 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 1 KMax= 3 EMax= 1.86D+00 Final packed hyperpolarizability: K= 1 block: 1 1 -0.797251D+03 K= 2 block: 1 2 1 -0.263544D+03 2 -0.836448D+03 -0.484515D+03 K= 3 block: 1 2 3 1 0.175007D+03 2 0.191892D+03 -0.436549D+03 3 -0.801185D+03 0.177274D+03 0.619270D+03 Max difference between off-diagonal Polar Derivs IMax= 2 JMax= 3 KMax= 44 EMax= 1.53D-02 Leave Link 106 at Sat May 31 17:10:52 2008, MaxMem= 62914560 cpu: 1.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.00519987D+00-1.52059152D-01 3.37402541D-01 Polarizability= 2.73685751D+02 3.46889752D+01 2.33424404D+02 -1.86461013D+01-2.03366845D+01 2.09229873D+02 HyperPolar =-7.97250822D+02-2.63543851D+02-8.36448401D+02 -4.84514841D+02 1.75007439D+02 1.91891624D+02 -4.36548600D+02-8.01184607D+02 1.77274112D+02 6.19270053D+02 Full mass-weighted force constant matrix: Low frequencies --- -12.4083 0.0001 0.0002 0.0003 2.1998 3.7222 Low frequencies --- 7.4403 12.6366 14.8781 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 25.9994779 83.1139842 91.3113345 Diagonal vibrational hyperpolarizability: 429.2360023 -1837.7706098 1545.0199886 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 -- -11.7508 12.3900 14.6314 Red. masses -- 3.7955 38.3171 11.7641 Frc consts -- 0.0003 0.0035 0.0015 IR Inten -- 0.0009 0.0710 0.8313 Raman Activ -- 7.0327 3.2893 5.1312 Depolar (P) -- 0.7498 0.7500 0.7417 Depolar (U) -- 0.8570 0.8571 0.8517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.13 0.19 -0.08 0.09 0.15 0.09 0.12 -0.10 2 6 -0.06 -0.12 0.20 -0.08 0.14 0.21 0.12 0.21 -0.20 3 6 0.00 0.01 0.00 -0.01 0.19 0.21 0.16 0.25 -0.23 4 6 0.06 0.13 -0.20 0.07 0.18 0.15 0.17 0.19 -0.17 5 6 0.06 0.12 -0.20 0.07 0.12 0.09 0.13 0.10 -0.08 6 7 0.00 0.00 0.00 0.00 0.08 0.09 0.10 0.06 -0.05 7 1 0.00 0.01 0.00 -0.01 0.23 0.26 0.18 0.33 -0.30 8 1 -0.11 -0.23 0.35 -0.14 0.05 0.15 0.06 0.08 -0.08 9 1 -0.11 -0.22 0.36 -0.15 0.15 0.26 0.11 0.26 -0.24 10 1 0.11 0.24 -0.36 0.13 0.21 0.14 0.20 0.22 -0.19 11 1 0.11 0.22 -0.35 0.13 0.12 0.04 0.14 0.05 -0.03 12 47 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.05 0.05 13 47 0.00 -0.01 -0.01 0.01 -0.11 -0.13 0.05 -0.06 0.05 14 47 0.00 0.00 0.00 0.00 -0.02 -0.02 0.05 -0.05 0.06 15 47 0.01 0.00 0.02 -0.34 0.17 -0.09 -0.11 0.03 -0.03 16 47 -0.01 0.02 0.00 0.32 -0.14 0.12 -0.13 0.02 -0.02 4 5 6 A A A Frequencies -- 22.4442 28.7452 30.1610 Red. masses -- 60.0662 26.0409 14.3356 Frc consts -- 0.0178 0.0127 0.0077 IR Inten -- 0.4300 0.4598 0.2029 Raman Activ -- 2.3532 1.2206 0.5095 Depolar (P) -- 0.7498 0.7395 0.7499 Depolar (U) -- 0.8570 0.8502 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.01 -0.01 0.00 0.00 0.16 -0.01 0.04 2 6 -0.07 0.15 0.09 0.05 0.12 -0.20 0.16 -0.16 -0.09 3 6 0.01 0.17 0.16 0.07 0.18 -0.30 0.01 -0.21 -0.18 4 6 0.09 0.11 0.15 0.03 0.12 -0.19 -0.15 -0.11 -0.14 5 6 0.09 0.03 0.08 -0.02 0.00 0.01 -0.15 0.03 -0.01 6 7 0.01 0.02 0.01 -0.04 -0.06 0.10 0.00 0.08 0.07 7 1 0.01 0.23 0.22 0.11 0.28 -0.46 0.01 -0.32 -0.28 8 1 -0.13 0.06 -0.05 -0.03 -0.05 0.08 0.27 0.03 0.11 9 1 -0.14 0.20 0.09 0.07 0.17 -0.28 0.29 -0.23 -0.12 10 1 0.16 0.11 0.21 0.05 0.16 -0.26 -0.28 -0.15 -0.21 11 1 0.16 -0.02 0.07 -0.05 -0.06 0.10 -0.27 0.10 0.02 12 47 0.01 -0.07 -0.06 -0.08 -0.14 0.23 0.00 0.21 0.17 13 47 0.00 0.23 0.28 0.18 0.06 -0.08 -0.03 -0.07 -0.05 14 47 0.02 -0.31 -0.34 -0.23 0.11 -0.12 0.04 -0.09 -0.05 15 47 -0.19 -0.16 0.18 0.05 -0.05 0.04 -0.05 -0.04 0.02 16 47 0.15 0.23 -0.12 0.08 -0.02 0.01 0.02 0.03 -0.04 7 8 9 A A A Frequencies -- 69.1286 90.1975 93.5413 Red. masses -- 39.3923 48.4920 31.6939 Frc consts -- 0.1109 0.2324 0.1634 IR Inten -- 0.3023 1.1371 1.3264 Raman Activ -- 4.6594 5.0273 3.2956 Depolar (P) -- 0.1410 0.7081 0.6464 Depolar (U) -- 0.2472 0.8291 0.7852 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.09 -0.08 0.19 0.03 -0.07 -0.25 -0.05 0.05 2 6 0.15 -0.06 0.08 0.16 -0.05 0.06 -0.21 0.06 -0.07 3 6 0.09 -0.13 0.16 0.14 -0.09 0.14 -0.17 0.12 -0.14 4 6 0.08 -0.05 0.06 0.16 -0.04 0.06 -0.17 0.05 -0.06 5 6 0.14 0.10 -0.09 0.20 0.04 -0.07 -0.21 -0.06 0.06 6 7 0.19 0.16 -0.15 0.20 0.07 -0.12 -0.23 -0.10 0.10 7 1 0.05 -0.25 0.29 0.11 -0.16 0.25 -0.14 0.21 -0.25 8 1 0.24 0.14 -0.14 0.21 0.07 -0.12 -0.29 -0.10 0.10 9 1 0.15 -0.12 0.14 0.14 -0.07 0.11 -0.21 0.10 -0.12 10 1 0.04 -0.09 0.11 0.15 -0.07 0.10 -0.14 0.08 -0.09 11 1 0.14 0.16 -0.17 0.22 0.07 -0.13 -0.22 -0.11 0.12 12 47 0.16 0.18 -0.15 0.12 0.01 0.00 -0.13 -0.01 -0.01 13 47 0.18 0.11 -0.09 -0.12 -0.15 0.11 0.14 0.15 -0.13 14 47 -0.14 0.07 -0.06 -0.21 0.25 0.21 0.24 0.06 0.20 15 47 -0.16 -0.17 0.18 -0.12 -0.24 -0.04 -0.13 -0.18 0.07 16 47 -0.16 -0.21 0.12 0.19 0.14 -0.28 0.04 -0.02 -0.13 10 11 12 A A A Frequencies -- 106.1395 119.5685 142.0956 Red. masses -- 6.2375 27.3264 5.7612 Frc consts -- 0.0414 0.2302 0.0685 IR Inten -- 0.7345 2.5340 0.1295 Raman Activ -- 7.9897 7.6732 0.3126 Depolar (P) -- 0.5701 0.2929 0.6631 Depolar (U) -- 0.7262 0.4531 0.7974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.15 0.21 -0.22 0.02 0.06 0.17 0.15 0.16 2 6 0.06 0.02 -0.04 -0.20 0.05 -0.06 0.18 -0.03 0.03 3 6 0.12 0.12 -0.19 -0.22 0.07 -0.13 0.00 -0.09 -0.07 4 6 0.07 0.02 -0.03 -0.26 0.05 -0.07 -0.17 0.03 -0.04 5 6 0.00 -0.15 0.22 -0.28 0.02 0.04 -0.16 0.20 0.09 6 7 -0.04 -0.21 0.30 -0.24 0.01 0.09 0.01 0.26 0.18 7 1 0.18 0.27 -0.41 -0.20 0.11 -0.24 0.00 -0.22 -0.16 8 1 -0.05 -0.22 0.32 -0.22 0.00 0.10 0.30 0.20 0.23 9 1 0.08 0.08 -0.12 -0.16 0.05 -0.09 0.32 -0.12 0.02 10 1 0.10 0.07 -0.11 -0.27 0.06 -0.11 -0.32 -0.02 -0.11 11 1 -0.03 -0.22 0.33 -0.32 0.01 0.09 -0.28 0.29 0.11 12 47 0.05 0.03 -0.05 -0.01 0.14 -0.15 0.00 -0.08 -0.05 13 47 -0.05 0.00 0.00 0.26 -0.14 0.14 0.00 0.01 0.01 14 47 -0.01 0.02 -0.02 -0.15 -0.11 0.08 0.01 0.01 0.00 15 47 -0.01 -0.01 0.01 0.04 0.00 -0.08 0.00 0.00 0.00 16 47 -0.01 -0.01 0.00 0.04 0.08 0.02 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 148.9454 174.9332 208.2583 Red. masses -- 41.5723 59.9256 22.2227 Frc consts -- 0.5434 1.0805 0.5679 IR Inten -- 5.6481 2.6309 8.0531 Raman Activ -- 22.1025 14.9625 10.1274 Depolar (P) -- 0.0236 0.1638 0.1586 Depolar (U) -- 0.0461 0.2815 0.2737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.03 -0.06 0.19 -0.05 0.04 -0.25 0.07 -0.05 2 6 -0.25 0.05 -0.04 0.20 -0.04 0.03 -0.27 0.06 -0.04 3 6 -0.25 0.05 -0.04 0.22 -0.03 0.04 -0.31 0.04 -0.05 4 6 -0.22 0.03 -0.05 0.20 -0.02 0.04 -0.27 0.03 -0.06 5 6 -0.21 0.01 -0.06 0.19 -0.03 0.05 -0.25 0.03 -0.07 6 7 -0.20 0.01 -0.06 0.15 -0.03 0.04 -0.18 0.04 -0.05 7 1 -0.25 0.06 -0.03 0.22 -0.03 0.03 -0.31 0.03 -0.04 8 1 -0.27 0.02 -0.07 0.21 -0.04 0.05 -0.28 0.06 -0.07 9 1 -0.26 0.05 -0.04 0.19 -0.03 0.03 -0.25 0.04 -0.04 10 1 -0.20 0.04 -0.03 0.19 -0.03 0.04 -0.25 0.03 -0.05 11 1 -0.22 0.01 -0.06 0.21 -0.04 0.05 -0.29 0.06 -0.07 12 47 0.06 0.00 0.02 -0.12 0.05 -0.05 0.32 -0.07 0.08 13 47 0.02 -0.21 0.19 0.04 0.09 -0.08 -0.08 0.09 -0.08 14 47 0.13 0.24 -0.20 -0.19 -0.26 0.21 -0.08 -0.08 0.07 15 47 -0.01 0.14 0.23 0.07 0.31 0.26 0.01 0.03 0.01 16 47 -0.03 -0.19 -0.20 0.05 -0.17 -0.38 0.01 0.00 -0.03 16 17 18 A A A Frequencies -- 398.9314 437.0578 649.8566 Red. masses -- 2.5867 3.6601 7.0371 Frc consts -- 0.2425 0.4119 1.7510 IR Inten -- 0.0029 1.7873 10.3999 Raman Activ -- 0.1461 0.3864 1.8134 Depolar (P) -- 0.7496 0.3457 0.3671 Depolar (U) -- 0.8569 0.5138 0.5371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 0.15 0.02 0.05 -0.08 0.05 0.17 0.13 2 6 0.05 0.10 -0.16 0.04 0.09 -0.14 0.00 0.22 0.14 3 6 0.00 0.00 0.00 -0.06 -0.14 0.21 -0.38 0.06 -0.07 4 6 -0.05 -0.10 0.16 0.04 0.09 -0.14 -0.01 -0.22 -0.14 5 6 0.04 0.10 -0.15 0.02 0.05 -0.08 0.04 -0.19 -0.11 6 7 0.00 0.00 0.00 -0.07 -0.15 0.24 0.36 -0.06 0.07 7 1 0.00 0.00 0.00 -0.15 -0.34 0.53 -0.38 0.06 -0.07 8 1 -0.12 -0.27 0.42 0.05 0.11 -0.17 -0.22 0.07 -0.02 9 1 0.10 0.22 -0.34 0.09 0.19 -0.30 0.31 0.03 0.10 10 1 -0.10 -0.22 0.34 0.09 0.19 -0.30 0.31 -0.12 0.01 11 1 0.12 0.27 -0.42 0.05 0.11 -0.17 -0.22 0.00 -0.06 12 47 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -- 665.8205 729.7507 785.7546 Red. masses -- 6.4497 1.6792 1.7082 Frc consts -- 1.6846 0.5269 0.6214 IR Inten -- 0.0068 56.6542 49.3460 Raman Activ -- 6.7015 0.2094 0.0471 Depolar (P) -- 0.7498 0.5850 0.3966 Depolar (U) -- 0.8570 0.7381 0.5680 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.22 -0.08 -0.02 -0.04 0.07 0.03 0.06 -0.10 2 6 0.25 0.17 0.18 0.03 0.06 -0.10 -0.01 -0.01 0.02 3 6 0.00 0.13 0.08 -0.01 -0.03 0.04 0.03 0.06 -0.10 4 6 -0.24 0.24 0.08 0.03 0.07 -0.10 -0.01 -0.01 0.02 5 6 -0.23 -0.15 -0.17 -0.02 -0.04 0.07 0.03 0.06 -0.10 6 7 0.00 -0.12 -0.08 0.03 0.06 -0.09 -0.03 -0.07 0.11 7 1 -0.01 -0.22 -0.14 -0.13 -0.28 0.44 -0.08 -0.19 0.29 8 1 0.13 -0.26 -0.13 -0.13 -0.28 0.44 -0.04 -0.08 0.12 9 1 0.08 0.27 0.20 -0.04 -0.10 0.15 -0.14 -0.32 0.51 10 1 -0.06 0.29 0.17 -0.04 -0.10 0.15 -0.15 -0.33 0.51 11 1 -0.14 -0.22 -0.18 -0.13 -0.28 0.44 -0.04 -0.08 0.12 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 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -- 916.4756 980.9483 1017.6032 Red. masses -- 1.2526 1.3380 6.9424 Frc consts -- 0.6199 0.7586 4.2356 IR Inten -- 0.0064 0.0159 28.0097 Raman Activ -- 0.1102 0.5596 70.0759 Depolar (P) -- 0.6714 0.6956 0.0922 Depolar (U) -- 0.8034 0.8205 0.1688 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.07 0.02 0.05 -0.08 0.09 -0.18 -0.09 2 6 0.02 0.03 -0.05 -0.01 -0.02 0.03 -0.17 -0.22 -0.19 3 6 0.00 0.00 0.00 -0.02 -0.04 0.07 -0.21 0.03 -0.04 4 6 -0.02 -0.03 0.05 -0.01 -0.02 0.03 -0.16 0.27 0.13 5 6 -0.02 -0.04 0.07 0.02 0.05 -0.08 0.11 0.15 0.12 6 7 0.00 0.00 0.00 -0.01 -0.01 0.02 0.36 -0.06 0.07 7 1 0.00 0.00 0.00 0.12 0.26 -0.41 -0.24 0.04 -0.05 8 1 -0.11 -0.25 0.39 -0.14 -0.30 0.47 0.17 -0.18 -0.07 9 1 -0.12 -0.27 0.42 0.04 0.09 -0.14 -0.24 -0.22 -0.20 10 1 0.12 0.27 -0.42 0.04 0.10 -0.15 -0.22 0.29 0.11 11 1 0.11 0.25 -0.39 -0.14 -0.30 0.47 0.18 0.12 0.14 12 47 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -- 1024.0277 1057.4262 1061.0040 Red. masses -- 1.4464 5.0650 1.3653 Frc consts -- 0.8937 3.3368 0.9056 IR Inten -- 0.0031 9.4715 0.2587 Raman Activ -- 0.3274 33.6732 0.1028 Depolar (P) -- 0.7098 0.2140 0.5139 Depolar (U) -- 0.8303 0.3525 0.6789 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.08 -0.17 0.18 0.07 0.00 0.02 -0.02 2 6 -0.02 -0.05 0.08 -0.10 -0.04 -0.07 -0.02 -0.05 0.07 3 6 0.00 0.00 0.00 0.33 -0.06 0.07 0.04 0.07 -0.10 4 6 0.02 0.05 -0.08 -0.09 0.08 0.02 -0.02 -0.04 0.07 5 6 -0.02 -0.05 0.08 -0.18 -0.13 -0.13 0.00 0.01 -0.02 6 7 0.00 0.00 0.00 0.27 -0.04 0.05 0.01 0.00 0.00 7 1 0.00 0.01 -0.01 0.37 -0.02 0.02 -0.15 -0.36 0.57 8 1 -0.12 -0.26 0.40 -0.40 0.11 -0.06 -0.05 -0.08 0.12 9 1 0.11 0.26 -0.40 -0.28 0.04 0.00 0.10 0.25 -0.39 10 1 -0.12 -0.26 0.40 -0.27 0.00 -0.04 0.10 0.24 -0.38 11 1 0.11 0.25 -0.39 -0.41 0.03 -0.11 -0.05 -0.08 0.12 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 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -- 1089.6724 1093.3042 1207.4781 Red. masses -- 1.9436 1.8637 1.0828 Frc consts -- 1.3597 1.3125 0.9302 IR Inten -- 27.8497 1.7465 2.0377 Raman Activ -- 1.4596 0.0282 3.3123 Depolar (P) -- 0.1946 0.6646 0.7498 Depolar (U) -- 0.3259 0.7985 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 0.07 0.10 -0.07 -0.02 0.00 0.00 0.00 2 6 0.02 -0.12 -0.07 -0.07 -0.06 -0.06 0.03 -0.02 0.00 3 6 -0.05 0.01 -0.01 0.00 0.09 0.06 0.00 0.05 0.03 4 6 0.02 0.11 0.08 0.06 -0.07 -0.03 -0.03 -0.01 -0.01 5 6 -0.01 -0.11 -0.08 -0.10 -0.05 -0.06 0.00 0.00 0.00 6 7 -0.06 0.01 -0.01 0.00 0.09 0.06 0.00 -0.02 -0.01 7 1 -0.06 -0.01 -0.02 0.01 0.49 0.32 0.02 0.56 0.36 8 1 0.13 0.18 0.16 0.40 0.03 0.14 -0.09 -0.04 -0.05 9 1 0.46 -0.40 -0.13 -0.31 0.08 -0.04 0.43 -0.27 -0.05 10 1 0.46 0.26 0.29 0.35 0.01 0.10 -0.44 -0.14 -0.21 11 1 0.15 -0.24 -0.11 -0.38 0.14 -0.02 0.09 -0.07 -0.02 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 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -- 1253.9691 1317.5354 1399.7691 Red. masses -- 1.2258 8.5206 1.2012 Frc consts -- 1.1356 8.7146 1.3867 IR Inten -- 19.4333 0.2375 2.0282 Raman Activ -- 8.9934 0.0590 0.1770 Depolar (P) -- 0.3903 0.6649 0.7442 Depolar (U) -- 0.5615 0.7987 0.8534 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.05 -0.30 -0.15 -0.18 -0.05 -0.01 -0.02 2 6 -0.04 0.01 -0.01 0.21 -0.13 -0.02 -0.03 0.02 0.00 3 6 -0.01 0.00 0.00 0.01 0.21 0.13 0.00 0.06 0.04 4 6 -0.04 0.01 -0.01 -0.22 -0.06 -0.10 0.03 0.01 0.01 5 6 0.05 -0.07 -0.03 0.29 -0.24 -0.07 0.05 -0.03 0.00 6 7 -0.02 0.00 0.00 0.01 0.36 0.23 0.00 -0.05 -0.03 7 1 -0.01 0.00 0.00 -0.01 -0.39 -0.25 -0.01 -0.29 -0.19 8 1 0.43 0.21 0.26 -0.20 -0.10 -0.12 0.48 0.20 0.26 9 1 -0.38 0.22 0.03 -0.02 0.02 0.01 0.26 -0.16 -0.03 10 1 -0.39 -0.10 -0.18 0.03 0.01 0.02 -0.27 -0.08 -0.13 11 1 0.42 -0.34 -0.10 0.20 -0.16 -0.04 -0.46 0.34 0.09 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 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1479.5980 1509.6787 1612.5051 Red. masses -- 2.0593 1.7952 5.3082 Frc consts -- 2.6562 2.4107 8.1321 IR Inten -- 41.3384 3.6312 0.3460 Raman Activ -- 0.5831 1.8605 11.0337 Depolar (P) -- 0.7358 0.6868 0.7500 Depolar (U) -- 0.8478 0.8143 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 -0.01 -0.08 -0.06 -0.06 0.09 0.12 0.10 2 6 -0.15 0.04 -0.02 -0.07 0.09 0.04 0.07 -0.20 -0.10 3 6 0.00 0.05 0.03 0.08 -0.01 0.01 0.01 0.35 0.22 4 6 0.15 -0.01 0.04 -0.08 -0.07 -0.07 -0.08 -0.17 -0.13 5 6 -0.10 -0.03 -0.05 -0.08 0.09 0.03 -0.08 0.15 0.07 6 7 0.00 0.10 0.07 0.07 -0.01 0.01 0.00 -0.16 -0.10 7 1 -0.01 -0.45 -0.29 0.10 -0.01 0.02 -0.01 -0.49 -0.31 8 1 -0.24 -0.21 -0.20 0.46 0.14 0.23 -0.27 -0.01 -0.09 9 1 0.30 -0.26 -0.08 0.38 -0.18 -0.01 -0.22 -0.05 -0.09 10 1 -0.31 -0.17 -0.20 0.39 0.06 0.15 0.21 -0.11 -0.01 11 1 0.23 -0.29 -0.12 0.45 -0.28 -0.05 0.27 -0.10 0.02 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 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1637.2521 3225.3000 3230.1216 Red. masses -- 5.0603 1.0889 1.0896 Frc consts -- 7.9920 6.6741 6.6984 IR Inten -- 39.1518 0.9926 1.7826 Raman Activ -- 21.1178 26.9904 63.1595 Depolar (P) -- 0.7360 0.7036 0.7497 Depolar (U) -- 0.8479 0.8260 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.02 -0.09 0.01 -0.02 -0.01 0.03 -0.04 -0.02 2 6 0.28 -0.11 0.01 0.02 0.02 0.02 0.01 0.02 0.02 3 6 -0.15 0.02 -0.03 -0.06 0.01 -0.01 0.00 0.00 0.00 4 6 0.28 0.02 0.09 0.02 -0.03 -0.01 -0.01 0.03 0.01 5 6 -0.26 0.10 -0.01 0.01 0.02 0.01 -0.03 -0.03 -0.03 6 7 0.11 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.18 0.03 -0.03 0.65 -0.10 0.12 0.03 0.00 0.01 8 1 0.26 0.21 0.21 -0.13 0.21 0.09 -0.30 0.46 0.21 9 1 -0.27 0.25 0.08 -0.21 -0.29 -0.24 -0.19 -0.26 -0.22 10 1 -0.28 -0.17 -0.19 -0.20 0.37 0.18 0.16 -0.30 -0.15 11 1 0.24 -0.29 -0.11 -0.16 -0.19 -0.17 0.32 0.37 0.33 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3237.5877 3250.3056 3259.4470 Red. masses -- 1.0952 1.0978 1.1032 Frc consts -- 6.7639 6.8335 6.9052 IR Inten -- 0.5569 8.3000 3.5006 Raman Activ -- 48.2681 31.9971 304.5738 Depolar (P) -- 0.7135 0.7500 0.1092 Depolar (U) -- 0.8328 0.8571 0.1969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.02 0.02 -0.03 -0.01 0.02 -0.02 -0.01 2 6 0.00 -0.01 -0.01 -0.03 -0.03 -0.03 -0.02 -0.03 -0.03 3 6 -0.05 0.01 -0.01 0.00 0.00 0.00 -0.04 0.01 -0.01 4 6 0.00 0.01 0.00 0.03 -0.04 -0.02 -0.02 0.04 0.02 5 6 -0.03 -0.03 -0.03 -0.02 -0.02 -0.02 0.02 0.02 0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.57 -0.09 0.11 -0.01 0.00 0.00 0.43 -0.07 0.08 8 1 0.29 -0.45 -0.20 -0.19 0.30 0.13 -0.17 0.26 0.12 9 1 0.04 0.07 0.06 0.28 0.39 0.33 0.27 0.37 0.31 10 1 0.03 -0.07 -0.03 -0.26 0.48 0.23 0.23 -0.43 -0.21 11 1 0.30 0.34 0.31 0.21 0.24 0.22 -0.18 -0.20 -0.18 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 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 Atom 14 has atomic number 47 and mass 106.90509 Atom 15 has atomic number 47 and mass 106.90509 Atom 16 has atomic number 47 and mass 106.90509 Molecular mass: 613.56765 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 6280.25454******************** X 0.91000 -0.41086 -0.05559 Y 0.34271 0.66995 0.65857 Z -0.23334 -0.61835 0.75046 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01379 0.00501 0.00426 Rotational constants (GHZ): 0.28737 0.10434 0.08882 1 imaginary frequencies ignored. Zero-point vibrational energy 243974.6 (Joules/Mol) 58.31132 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.83 21.05 32.29 41.36 43.39 (Kelvin) 99.46 129.77 134.58 152.71 172.03 204.44 214.30 251.69 299.64 573.97 628.83 935.00 957.97 1049.95 1130.52 1318.60 1411.36 1464.10 1473.35 1521.40 1526.55 1567.79 1573.02 1737.29 1804.18 1895.64 2013.95 2128.81 2172.09 2320.03 2355.64 4640.48 4647.42 4658.16 4676.46 4689.61 Zero-point correction= 0.092925 (Hartree/Particle) Thermal correction to Energy= 0.107768 Thermal correction to Enthalpy= 0.108712 Thermal correction to Gibbs Free Energy= 0.039455 Sum of electronic and zero-point Energies= -976.969292 Sum of electronic and thermal Energies= -976.954449 Sum of electronic and thermal Enthalpies= -976.953505 Sum of electronic and thermal Free Energies= -977.022762 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.625 42.956 145.764 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.126 Rotational 0.889 2.981 36.044 Vibrational 65.848 36.994 64.594 Vibration 1 0.593 1.987 7.585 Vibration 2 0.593 1.986 7.255 Vibration 3 0.593 1.985 6.405 Vibration 4 0.593 1.984 5.914 Vibration 5 0.594 1.984 5.819 Vibration 6 0.598 1.969 4.178 Vibration 7 0.602 1.956 3.656 Vibration 8 0.603 1.954 3.585 Vibration 9 0.605 1.944 3.338 Vibration 10 0.609 1.933 3.107 Vibration 11 0.616 1.911 2.775 Vibration 12 0.618 1.904 2.686 Vibration 13 0.627 1.873 2.382 Vibration 14 0.642 1.828 2.059 Vibration 15 0.765 1.472 0.967 Vibration 16 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.711464D-18 -18.147847 -41.786962 Total V=0 0.393185D+25 24.594597 56.631151 Vib (Bot) 0.708170D-34 -34.149862 -78.632964 Vib (Bot) 1 0.167227D+02 1.223306 2.816767 Vib (Bot) 2 0.141601D+02 1.151065 2.650425 Vib (Bot) 3 0.922839D+01 0.965126 2.222285 Vib (Bot) 4 0.720326D+01 0.857529 1.974534 Vib (Bot) 5 0.686456D+01 0.836613 1.926372 Vib (Bot) 6 0.298382D+01 0.474772 1.093204 Vib (Bot) 7 0.227942D+01 0.357825 0.823922 Vib (Bot) 8 0.219663D+01 0.341757 0.786926 Vib (Bot) 9 0.193120D+01 0.285828 0.658143 Vib (Bot) 10 0.170930D+01 0.232817 0.536081 Vib (Bot) 11 0.143016D+01 0.155386 0.357789 Vib (Bot) 12 0.136178D+01 0.134106 0.308791 Vib (Bot) 13 0.115014D+01 0.060750 0.139882 Vib (Bot) 14 0.954365D+00 -0.020286 -0.046709 Vib (Bot) 15 0.447134D+00 -0.349563 -0.804898 Vib (Bot) 16 0.396458D+00 -0.401802 -0.925184 Vib (V=0) 0.391364D+09 8.592581 19.785149 Vib (V=0) 1 0.172302D+02 1.236290 2.846662 Vib (V=0) 2 0.146689D+02 1.166397 2.685729 Vib (V=0) 3 0.974193D+01 0.988645 2.276439 Vib (V=0) 4 0.772059D+01 0.887651 2.043891 Vib (V=0) 5 0.738275D+01 0.868218 1.999146 Vib (V=0) 6 0.352542D+01 0.547211 1.260000 Vib (V=0) 7 0.283362D+01 0.452341 1.041554 Vib (V=0) 8 0.275282D+01 0.439778 1.012626 Vib (V=0) 9 0.249488D+01 0.397050 0.914241 Vib (V=0) 10 0.228092D+01 0.358111 0.824581 Vib (V=0) 11 0.201505D+01 0.304285 0.700643 Vib (V=0) 12 0.195067D+01 0.290183 0.668172 Vib (V=0) 13 0.175412D+01 0.244059 0.561967 Vib (V=0) 14 0.157741D+01 0.197945 0.455784 Vib (V=0) 15 0.117077D+01 0.068471 0.157659 Vib (V=0) 16 0.113811D+01 0.056183 0.129365 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.597377D+09 8.776249 20.208060 Rotational 0.168177D+08 7.225767 16.637943 pyridine5Agp1 +1 IR Spectrum 33333 11 11 1 1 11 111111 22222 66 54 4 3 22 0000009 9 7 7 66 4 3 211111 55332 31 18 0 1 50 9965218 1 8 3 65 3 9 07442099632211 90805 73 00 0 8 47 3017481 6 6 0 60 7 9 85920640909252 XXXXX XX XX X X XX XXXX X X X X X XXXXXXXXXXXXXX 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 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 X X X X X X X X X X X X X X pyridine5Agp1 +1 Raman Spectrum 33333 11 11 1 1 11 111111 22222 66 54 4 3 22 0000009 9 7 7 66 4 3 211111 55332 31 18 0 1 50 9965218 1 8 3 65 3 9 07442099632211 90805 73 00 0 8 47 3017481 6 6 0 60 7 9 85920640909252 XXXXX XX XX X X XX XXXXXX X X XX X X XXXXXXXXXXXXXX XXXXX X X X XX X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000849 0.000000958 0.000005596 2 6 0.000000943 -0.000003554 0.000001289 3 6 -0.000000491 0.000000172 -0.000006311 4 6 -0.000000204 0.000002396 -0.000008790 5 6 0.000002369 0.000004665 -0.000005004 6 7 -0.000005810 -0.000009687 0.000000255 7 1 0.000000928 -0.000001548 -0.000008927 8 1 0.000001198 -0.000004274 0.000008691 9 1 0.000002537 -0.000006255 0.000002185 10 1 -0.000001814 0.000005374 -0.000014283 11 1 -0.000002665 0.000007016 -0.000007736 12 47 -0.000003532 0.000009856 0.000002455 13 47 -0.000003749 0.000003911 0.000020929 14 47 -0.000000186 0.000000585 0.000008788 15 47 0.000005023 0.000007467 0.000004831 16 47 0.000006303 -0.000017081 -0.000003967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020929 RMS 0.000006526 Leave Link 716 at Sat May 31 17:10:56 2008, MaxMem= 62914560 cpu: 2.1 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012151 RMS 0.000003032 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 --- 0.00024 0.00111 0.00193 0.00508 0.00539 Eigenvalues --- 0.00610 0.01183 0.01553 0.01584 0.01790 Eigenvalues --- 0.02184 0.02280 0.02376 0.02595 0.02831 Eigenvalues --- 0.02868 0.02926 0.03155 0.03163 0.04253 Eigenvalues --- 0.04842 0.05843 0.06470 0.11111 0.11702 Eigenvalues --- 0.12440 0.13091 0.13466 0.19453 0.20910 Eigenvalues --- 0.21112 0.29729 0.36764 0.36817 0.36967 Eigenvalues --- 0.37053 0.37113 0.41457 0.41515 0.48205 Eigenvalues --- 0.49352 0.518051000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 72.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00246610 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R2 2.57760 0.00000 0.00000 0.00001 0.00001 2.57761 R3 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R4 2.66016 0.00000 0.00000 0.00000 0.00000 2.66016 R5 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R6 2.66023 0.00000 0.00000 0.00000 0.00000 2.66022 R7 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R8 2.65121 0.00000 0.00000 0.00000 0.00000 2.65121 R9 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R10 2.57721 0.00000 0.00000 -0.00001 -0.00001 2.57720 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 4.23805 0.00000 0.00000 -0.00005 -0.00005 4.23799 R13 5.11254 0.00000 0.00000 -0.00004 -0.00004 5.11250 R14 5.38467 -0.00001 0.00000 -0.00022 -0.00022 5.38445 R15 5.18747 0.00000 0.00000 -0.00007 -0.00007 5.18740 R16 9.95894 0.00000 0.00000 0.00037 0.00037 9.95931 R17 5.36647 0.00000 0.00000 -0.00024 -0.00024 5.36623 R18 5.37190 0.00000 0.00000 -0.00018 -0.00018 5.37172 R19 5.03810 -0.00001 0.00000 -0.00022 -0.00022 5.03788 A1 2.13160 0.00000 0.00000 0.00000 0.00000 2.13160 A2 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A3 2.03965 0.00000 0.00000 0.00000 0.00000 2.03965 A4 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A5 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A6 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A7 2.07576 0.00000 0.00000 0.00000 0.00000 2.07576 A8 2.10365 0.00000 0.00000 0.00000 0.00000 2.10365 A9 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A10 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A11 2.11686 0.00000 0.00000 0.00000 0.00000 2.11687 A12 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A13 2.13151 0.00000 0.00000 0.00000 0.00000 2.13151 A14 2.11192 0.00000 0.00000 0.00000 0.00000 2.11192 A15 2.03976 0.00000 0.00000 -0.00001 -0.00001 2.03975 A16 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A17 2.09803 -0.00001 0.00000 -0.00016 -0.00016 2.09787 A18 2.11045 0.00001 0.00000 0.00016 0.00016 2.11061 A19 2.74835 0.00001 0.00000 0.00107 0.00106 2.74942 A20 2.50223 -0.00001 0.00000 -0.00108 -0.00108 2.50115 A21 1.33476 0.00000 0.00000 -0.00050 -0.00050 1.33427 A22 2.42850 0.00000 0.00000 -0.00091 -0.00091 2.42760 A23 2.54303 0.00000 0.00000 0.00021 0.00021 2.54324 A24 1.34208 0.00000 0.00000 -0.00004 -0.00004 1.34204 A25 2.42945 0.00000 0.00000 0.00007 0.00007 2.42952 A26 2.56786 0.00000 0.00000 0.00092 0.00092 2.56878 D1 -0.00066 0.00000 0.00000 -0.00001 -0.00001 -0.00067 D2 3.13955 0.00000 0.00000 -0.00002 -0.00002 3.13953 D3 -3.14001 0.00000 0.00000 -0.00002 -0.00002 -3.14003 D4 0.00020 0.00000 0.00000 -0.00002 -0.00002 0.00018 D5 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D6 -3.11994 0.00000 0.00000 -0.00018 -0.00018 -3.12012 D7 3.13936 0.00000 0.00000 0.00000 0.00000 3.13936 D8 0.01950 0.00000 0.00000 -0.00018 -0.00018 0.01932 D9 0.00063 0.00000 0.00000 0.00001 0.00001 0.00065 D10 3.14089 0.00000 0.00000 0.00001 0.00001 3.14090 D11 -3.13956 0.00000 0.00000 0.00002 0.00002 -3.13954 D12 0.00070 0.00000 0.00000 0.00002 0.00002 0.00071 D13 0.00009 0.00000 0.00000 0.00001 0.00001 0.00009 D14 3.13985 0.00000 0.00000 -0.00001 -0.00001 3.13984 D15 -3.14017 0.00000 0.00000 0.00001 0.00001 -3.14016 D16 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D17 -0.00085 0.00000 0.00000 -0.00002 -0.00002 -0.00088 D18 3.13818 0.00000 0.00000 -0.00002 -0.00002 3.13816 D19 -3.14064 0.00000 0.00000 -0.00001 -0.00001 -3.14065 D20 -0.00161 0.00000 0.00000 -0.00001 -0.00001 -0.00162 D21 0.00085 0.00000 0.00000 0.00002 0.00002 0.00087 D22 3.12055 0.00000 0.00000 0.00020 0.00020 3.12074 D23 -3.13829 0.00000 0.00000 0.00002 0.00002 -3.13826 D24 -0.01858 0.00000 0.00000 0.00019 0.00019 -0.01839 D25 1.26860 0.00000 0.00000 -0.00345 -0.00345 1.26514 D26 -1.86508 0.00000 0.00000 -0.00224 -0.00224 -1.86731 D27 -1.85081 0.00000 0.00000 -0.00363 -0.00363 -1.85444 D28 1.29870 0.00000 0.00000 -0.00241 -0.00241 1.29629 D29 2.87888 0.00000 0.00000 0.00066 0.00066 2.87954 D30 -0.82323 0.00000 0.00000 -0.00012 -0.00012 -0.82335 D31 1.41916 0.00000 0.00000 0.00081 0.00081 1.41997 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Sat May 31 17:11:02 2008.