Entering Gaussian System, Link 0=/share/apps/g03/g03 Input=pAg7Zp1.gjf Output=pAg7Zp1.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/pAg/Gau-11254.inp -scrdir=/home/vasiliy.znamenskiy/pAg/ Entering Link 1 = /share/apps//g03/l1.exe PID= 11255. 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.02, 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: AM64L-G03RevD.02 1-Mar-2006 18-Jul-2008 ****************************************** %mem=7700MB %nproc=4 Will use up to 4 processors via shared memory. %nosave %chk=pAg7Zp1.chk ---------------------------------------------------------------------- #P B3LYP/LANL2DZ opt nosymm Pop=Regular Freq=Raman Geom=AllCheck Guess =TCheck ---------------------------------------------------------------------- 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; 4/5=101/1; 5/5=2/2; 6/28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Jul 18 01:10:47 2008, MaxMem= 1009254400 cpu: 4.3 (Enter /share/apps//g03/l101.exe) ------- pAg7Zp1 ------- Redundant internal coordinates taken from checkpoint file: pAg7Zp1.chk Charge = 1 Multiplicity = 1 C,0,0.8281689199,-0.229560475,0.2748077151 C,0,0.1709205615,0.0063845553,1.4903876545 C,0,0.2273649596,1.2978230576,2.0549893075 C,0,0.9416213535,2.3048210777,1.3819253064 C,0,1.5769975091,1.9970627834,0.174059341 N,0,1.5239276427,0.7538266998,-0.3767541177 H,0,-0.2761908222,1.5126829483,2.9896105133 H,0,0.805763088,-1.2083025071,-0.1927244972 H,0,-0.3722336345,-0.7958411017,1.9711218666 H,0,1.0062344907,3.3104711642,1.7808635837 H,0,2.1319231575,2.7479902122,-0.3710162371 Ag,0,2.5433371826,0.3584716367,-2.33851188 Ag,0,2.9959025393,0.105450586,-4.9492610948 Ag,0,5.0862620554,-0.7608357417,-3.3691569244 Ag,0,7.1962978169,-1.6710222598,-1.7520723407 Ag,0,7.8029486101,-1.0942021403,-4.32160172 Ag,0,10.2454944298,0.2383480156,-4.5390525762 Ag,0,9.2239861401,-0.8530455112,-6.7640128999 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 17 18 IAtWgt= 1 107 107 107 107 107 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 1 AtZEff= -1.0000000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 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 -0.1135700 -0.1135700 Leave Link 101 at Fri Jul 18 01:10:58 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4019 estimate D2E/DX2 ! ! R2 R(1,6) 1.3695 estimate D2E/DX2 ! ! R3 R(1,8) 1.0849 estimate D2E/DX2 ! ! R4 R(2,3) 1.4106 estimate D2E/DX2 ! ! R5 R(2,9) 1.0815 estimate D2E/DX2 ! ! R6 R(3,4) 1.4061 estimate D2E/DX2 ! ! R7 R(3,7) 1.0832 estimate D2E/DX2 ! ! R8 R(4,5) 1.3991 estimate D2E/DX2 ! ! R9 R(4,10) 1.0838 estimate D2E/DX2 ! ! R10 R(5,6) 1.3608 estimate D2E/DX2 ! ! R11 R(5,11) 1.0812 estimate D2E/DX2 ! ! R12 R(6,12) 2.2459 estimate D2E/DX2 ! ! R13 R(12,13) 2.6617 estimate D2E/DX2 ! ! R14 R(12,14) 2.9634 estimate D2E/DX2 ! ! R15 R(12,15) 5.1101 estimate D2E/DX2 ! ! R16 R(13,14) 2.7599 estimate D2E/DX2 ! ! R17 R(14,15) 2.8099 estimate D2E/DX2 ! ! R18 R(15,16) 2.7024 estimate D2E/DX2 ! ! R19 R(15,17) 4.5509 estimate D2E/DX2 ! ! R20 R(16,17) 2.7909 estimate D2E/DX2 ! ! R21 R(17,18) 2.6805 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.9954 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.0526 estimate D2E/DX2 ! ! A3 A(6,1,8) 116.952 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.8419 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7382 estimate D2E/DX2 ! ! A6 A(3,2,9) 121.4182 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.9724 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.5554 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.4713 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.1043 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.2376 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.658 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.1885 estimate D2E/DX2 ! ! A14 A(4,5,11) 121.0354 estimate D2E/DX2 ! ! A15 A(6,5,11) 116.7748 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.897 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.3157 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.7806 estimate D2E/DX2 ! ! A19 A(6,12,13) 161.9278 estimate D2E/DX2 ! ! A20 A(6,12,14) 139.4456 estimate D2E/DX2 ! ! A21 A(6,12,15) 112.5177 estimate D2E/DX2 ! ! A22 A(13,12,15) 85.411 estimate D2E/DX2 ! ! A23 A(13,14,15) 179.2947 estimate D2E/DX2 ! ! A24 A(12,15,16) 90.6024 estimate D2E/DX2 ! ! A25 A(12,15,17) 111.9116 estimate D2E/DX2 ! ! A26 A(14,15,16) 63.4002 estimate D2E/DX2 ! ! A27 A(14,15,17) 90.848 estimate D2E/DX2 ! ! A28 A(15,17,18) 94.7129 estimate D2E/DX2 ! ! A29 A(16,17,18) 62.4025 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1548 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.6924 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.8254 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.2879 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0307 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.09 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.9503 estimate D2E/DX2 ! ! D8 D(8,1,6,12) 0.891 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0832 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 179.5692 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.6126 estimate D2E/DX2 ! ! D12 D(9,2,3,7) 0.0398 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.1033 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 179.8025 estimate D2E/DX2 ! ! D15 D(7,3,4,5) -179.756 estimate D2E/DX2 ! ! D16 D(7,3,4,10) 0.1498 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.2356 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 179.8069 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -179.6717 estimate D2E/DX2 ! ! D20 D(10,4,5,11) -0.1004 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.1681 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 178.9059 estimate D2E/DX2 ! ! D23 D(11,5,6,1) -179.7567 estimate D2E/DX2 ! ! D24 D(11,5,6,12) -0.6826 estimate D2E/DX2 ! ! D25 D(1,6,12,13) 87.9771 estimate D2E/DX2 ! ! D26 D(1,6,12,14) -83.3098 estimate D2E/DX2 ! ! D27 D(1,6,12,15) -84.456 estimate D2E/DX2 ! ! D28 D(5,6,12,13) -91.0741 estimate D2E/DX2 ! ! D29 D(5,6,12,14) 97.639 estimate D2E/DX2 ! ! D30 D(5,6,12,15) 96.4929 estimate D2E/DX2 ! ! D31 D(6,12,15,16) -164.6645 estimate D2E/DX2 ! ! D32 D(6,12,15,17) -136.5596 estimate D2E/DX2 ! ! D33 D(13,12,15,16) 17.6842 estimate D2E/DX2 ! ! D34 D(13,12,15,17) 45.7891 estimate D2E/DX2 ! ! D35 D(13,14,15,16) 125.4145 estimate D2E/DX2 ! ! D36 D(13,14,15,17) 147.4292 estimate D2E/DX2 ! ! D37 D(12,15,17,18) -70.3312 estimate D2E/DX2 ! ! D38 D(14,15,17,18) -50.55 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 01:11:09 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.828169 -0.229560 0.274808 2 6 0 0.170921 0.006385 1.490388 3 6 0 0.227365 1.297823 2.054989 4 6 0 0.941621 2.304821 1.381925 5 6 0 1.576998 1.997063 0.174059 6 7 0 1.523928 0.753827 -0.376754 7 1 0 -0.276191 1.512683 2.989611 8 1 0 0.805763 -1.208303 -0.192724 9 1 0 -0.372234 -0.795841 1.971122 10 1 0 1.006234 3.310471 1.780864 11 1 0 2.131923 2.747990 -0.371016 12 47 0 2.543337 0.358472 -2.338512 13 47 0 2.995903 0.105451 -4.949261 14 47 0 5.086262 -0.760836 -3.369157 15 47 0 7.196298 -1.671022 -1.752072 16 47 0 7.802949 -1.094202 -4.321602 17 47 0 10.245494 0.238348 -4.539053 18 47 0 9.223986 -0.853046 -6.764013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401884 0.000000 3 C 2.421345 1.410594 0.000000 4 C 2.767972 2.426634 1.406137 0.000000 5 C 2.351328 2.769941 2.418334 1.399056 0.000000 6 N 1.369549 2.423946 2.808983 2.416116 1.360826 7 H 3.409571 2.171753 1.083167 2.166841 3.405328 8 H 1.084908 2.170566 3.415762 3.852274 3.317182 9 H 2.153862 1.081521 2.179445 3.418695 3.850876 10 H 3.851199 3.420397 2.175439 1.083817 2.152355 11 H 3.314011 3.850553 3.408200 2.164722 1.081176 12 Ag 3.180727 4.518052 5.054598 4.493932 3.151477 13 Ag 5.665880 7.032739 7.625357 7.010080 5.642686 14 Ag 5.629573 6.954451 7.567583 7.010641 5.698712 15 Ag 6.836602 7.917270 8.477841 8.046754 6.981502 16 Ag 8.397746 9.656001 10.186862 9.547847 8.278246 17 Ag 10.586700 11.743296 12.040216 11.220087 10.022442 18 Ag 10.973763 12.281358 12.780463 12.038521 10.711508 6 7 8 9 10 6 N 0.000000 7 H 3.892133 0.000000 8 H 2.097517 4.324540 0.000000 9 H 3.392554 2.525040 2.498006 0.000000 10 H 3.385225 2.517484 4.935033 4.335686 0.000000 11 H 2.084797 4.314952 4.176451 4.931040 2.492819 12 Ag 2.245884 6.137657 3.174641 5.329722 5.295870 13 Ag 4.847156 8.701298 5.398824 7.749088 7.715278 14 Ag 4.892740 8.623150 5.349077 7.636424 7.729481 15 Ag 6.320378 9.405191 6.594286 8.480023 8.695619 16 Ag 7.642195 11.203668 8.125346 10.320901 10.140836 17 Ag 9.677612 13.000406 10.492468 12.497522 11.607894 18 Ag 10.132621 13.819667 10.685248 12.976644 12.565080 11 12 13 14 15 11 H 0.000000 12 Ag 3.122515 0.000000 13 Ag 5.356286 2.661737 0.000000 14 Ag 5.479856 2.963367 2.759852 0.000000 15 Ag 6.861696 5.110068 5.569667 2.809920 0.000000 16 Ag 7.907597 5.805723 4.994078 2.898046 2.702448 17 Ag 9.460490 8.011244 7.262404 5.383744 4.550885 18 Ag 10.204667 8.104561 6.557520 5.352972 5.468103 16 17 18 16 Ag 0.000000 17 Ag 2.790879 0.000000 18 Ag 2.835997 2.680498 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2214861 0.0488649 0.0431837 Leave Link 202 at Fri Jul 18 01:11:21 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1652.4158491008 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 01:11:32 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4186 LenP2D= 16982. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 226 226 226 226. Leave Link 302 at Fri Jul 18 01:11:48 2008, MaxMem= 1009254400 cpu: 19.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 01:11:59 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) SCF restart from the checkpoint file: pAg7Zp1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Jul 18 01:12:15 2008, MaxMem= 1009254400 cpu: 15.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67256564480 DIIS: error= 3.05D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67256564480 IErMin= 1 ErrMin= 3.05D-08 ErrMax= 3.05D-08 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 1.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.99D-09 MaxDP=1.91D-07 OVMax= 3.92D-07 SCF Done: E(RB+HF-LYP) = -1268.67256564 A.U. after 1 cycles Convg = 0.5986D-08 -V/T = 3.0308 S**2 = 0.0000 KE= 6.247205357206D+02 PE=-6.054960013119D+03 EE= 2.509151062653D+03 Leave Link 502 at Fri Jul 18 01:13:07 2008, MaxMem= 1009254400 cpu: 163.1 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.48571 -10.35734 -10.35655 -10.33286 -10.32464 Alpha occ. eigenvalues -- -10.32398 -3.72503 -3.72097 -3.71928 -3.70724 Alpha occ. eigenvalues -- -3.70688 -3.70308 -3.70268 -2.36708 -2.36430 Alpha occ. eigenvalues -- -2.36223 -2.36151 -2.36002 -2.35866 -2.35812 Alpha occ. eigenvalues -- -2.35765 -2.35538 -2.34824 -2.34697 -2.34665 Alpha occ. eigenvalues -- -2.34523 -2.34454 -2.34338 -2.34328 -2.34217 Alpha occ. eigenvalues -- -2.34160 -2.34105 -2.33944 -2.33856 -1.07846 Alpha occ. eigenvalues -- -0.92620 -0.89081 -0.75699 -0.75194 -0.65392 Alpha occ. eigenvalues -- -0.60666 -0.59031 -0.55754 -0.53850 -0.52569 Alpha occ. eigenvalues -- -0.49266 -0.48810 -0.48041 -0.47748 -0.47642 Alpha occ. eigenvalues -- -0.47159 -0.46767 -0.46094 -0.46018 -0.45781 Alpha occ. eigenvalues -- -0.45579 -0.45148 -0.45019 -0.44538 -0.44429 Alpha occ. eigenvalues -- -0.44235 -0.44187 -0.44058 -0.43868 -0.43595 Alpha occ. eigenvalues -- -0.43558 -0.43471 -0.43395 -0.43114 -0.42893 Alpha occ. eigenvalues -- -0.42780 -0.42522 -0.42200 -0.42091 -0.42016 Alpha occ. eigenvalues -- -0.41929 -0.41601 -0.41566 -0.41296 -0.41187 Alpha occ. eigenvalues -- -0.40623 -0.39672 -0.38733 -0.37876 -0.36043 Alpha occ. eigenvalues -- -0.33155 -0.29675 Alpha virt. eigenvalues -- -0.21264 -0.19027 -0.17889 -0.16014 -0.15823 Alpha virt. eigenvalues -- -0.14230 -0.13613 -0.12287 -0.11256 -0.10737 Alpha virt. eigenvalues -- -0.10392 -0.09552 -0.07815 -0.06907 -0.06533 Alpha virt. eigenvalues -- -0.06020 -0.05991 -0.04436 -0.04188 -0.03798 Alpha virt. eigenvalues -- -0.03452 -0.03013 -0.02842 -0.02016 -0.01663 Alpha virt. eigenvalues -- -0.00916 -0.00647 -0.00148 0.00619 0.00836 Alpha virt. eigenvalues -- 0.01331 0.01932 0.02106 0.02431 0.03238 Alpha virt. eigenvalues -- 0.03390 0.03719 0.04278 0.04644 0.05430 Alpha virt. eigenvalues -- 0.05936 0.06580 0.06746 0.06882 0.08304 Alpha virt. eigenvalues -- 0.08655 0.08995 0.11119 0.11921 0.12805 Alpha virt. eigenvalues -- 0.13797 0.14832 0.15836 0.17535 0.18640 Alpha virt. eigenvalues -- 0.19630 0.21539 0.22438 0.22651 0.23263 Alpha virt. eigenvalues -- 0.24435 0.26554 0.28433 0.29155 0.29801 Alpha virt. eigenvalues -- 0.30895 0.31834 0.34012 0.35239 0.36043 Alpha virt. eigenvalues -- 0.37530 0.38997 0.39558 0.41057 0.41321 Alpha virt. eigenvalues -- 0.43613 0.44747 0.46224 0.46720 0.47731 Alpha virt. eigenvalues -- 0.48230 0.48686 0.49402 0.51271 0.53141 Alpha virt. eigenvalues -- 0.53284 0.53832 0.53935 0.55034 0.55488 Alpha virt. eigenvalues -- 0.56579 0.56662 0.59269 0.59601 0.61257 Alpha virt. eigenvalues -- 0.62122 0.62952 0.64897 0.65988 0.67484 Alpha virt. eigenvalues -- 0.68067 0.68918 0.70659 0.71046 0.72802 Alpha virt. eigenvalues -- 0.74453 0.75398 0.78417 0.80205 0.82452 Alpha virt. eigenvalues -- 0.87849 0.89265 0.92240 0.95548 0.97747 Alpha virt. eigenvalues -- 0.99053 1.01204 1.02496 1.05338 1.09432 Alpha virt. eigenvalues -- 1.10552 1.14024 1.29157 1.37628 1.47863 Alpha virt. eigenvalues -- 1.52673 1.60122 1.70588 1.86429 2.23326 Alpha virt. eigenvalues -- 2.94103 Molecular Orbital Coefficients 83 84 85 86 87 O O O O O EIGENVALUES -- -0.38733 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8D-2 0.00737 0.02419 -0.00071 -0.00033 0.00373 181 182 183 184 185 181 5PX 0.01543 182 5PY 0.00682 0.00781 183 5PZ 0.00146 0.00295 0.01405 184 6PX 0.00335 0.00204 0.00119 0.00238 185 6PY 0.00174 0.00130 0.00107 0.00118 0.00166 186 6PZ -0.00052 0.00000 0.00163 0.00005 0.00027 187 7D 0 -0.01053 -0.00235 0.03877 0.00238 0.00393 188 7D+1 0.00948 0.00307 0.02552 0.00219 0.00689 189 7D-1 0.00602 0.02137 0.02978 0.01711 0.01253 190 7D+2 0.02665 0.00125 0.00021 0.02933 -0.00554 191 7D-2 0.03911 0.02948 0.01059 0.03674 0.03511 192 8D 0 -0.00290 -0.00061 0.01061 0.00054 0.00101 193 8D+1 0.00243 0.00092 0.00646 0.00068 0.00202 194 8D-1 0.00143 0.00548 0.00776 0.00474 0.00344 195 8D+2 0.00638 0.00035 -0.00019 0.00801 -0.00171 196 8D-2 0.00985 0.00726 0.00242 0.00998 0.00966 197 18 Ag 1S -0.00296 -0.00395 -0.01017 -0.00093 -0.00066 198 2S -0.02150 -0.01866 -0.03598 -0.00226 0.00072 199 3S 0.00412 0.00272 -0.00441 0.00284 0.00374 200 4PX 0.00036 -0.00073 -0.00258 0.00053 0.00014 201 4PY 0.00035 0.00011 -0.00195 0.00013 0.00090 202 4PZ 0.00135 -0.00003 -0.00201 -0.00013 -0.00090 203 5PX 0.00041 0.00099 0.00159 0.00089 0.00050 204 5PY -0.00019 -0.00045 0.00086 0.00062 0.00014 205 5PZ -0.00233 -0.00072 0.00065 0.00046 0.00195 206 6PX -0.00030 0.00068 0.00236 -0.00004 -0.00041 207 6PY 0.00048 0.00010 0.00148 -0.00007 0.00012 208 6PZ 0.00211 0.00181 0.00229 0.00012 0.00024 209 7D 0 -0.03250 -0.03752 -0.01853 0.00443 0.00279 210 7D+1 -0.00317 -0.04145 -0.04900 -0.01210 -0.00960 211 7D-1 -0.03968 -0.00012 -0.05401 -0.00920 -0.00880 212 7D+2 0.02226 -0.02469 0.00011 0.00563 -0.01084 213 7D-2 -0.00205 0.00052 -0.03985 -0.00738 -0.00193 214 8D 0 -0.00879 -0.01036 -0.00553 0.00140 0.00103 215 8D+1 -0.00097 -0.01159 -0.01351 -0.00335 -0.00264 216 8D-1 -0.01115 -0.00004 -0.01515 -0.00250 -0.00249 217 8D+2 0.00611 -0.00692 -0.00001 0.00154 -0.00303 218 8D-2 -0.00062 0.00007 -0.01106 -0.00204 -0.00051 186 187 188 189 190 186 6PZ 0.00316 187 7D 0 0.01240 1.50244 188 7D+1 0.03619 -0.00506 1.50788 189 7D-1 0.02253 -0.00589 -0.00627 1.50992 190 7D+2 0.00134 0.00526 -0.00104 0.00355 1.51065 191 7D-2 0.00412 0.00790 -0.00168 -0.00126 -0.00237 192 8D 0 0.00353 0.41815 -0.00228 -0.00306 0.00140 193 8D+1 0.01008 -0.00368 0.42143 -0.00174 0.00100 194 8D-1 0.00627 -0.00341 -0.00116 0.42016 -0.00003 195 8D+2 0.00044 0.00194 0.00108 0.00046 0.42015 196 8D-2 0.00122 0.00155 0.00095 -0.00014 -0.00262 197 18 Ag 1S 0.00243 0.00039 -0.00232 -0.00214 -0.00112 198 2S 0.00547 0.05485 0.03110 0.03774 -0.01366 199 3S 0.00186 0.12703 0.02398 0.10061 0.01042 200 4PX 0.00189 -0.02307 0.00256 -0.01774 0.01023 201 4PY 0.00021 -0.02314 -0.01679 0.00057 -0.00766 202 4PZ -0.00122 -0.01129 -0.02465 -0.02644 0.00142 203 5PX -0.00039 0.03490 -0.01404 0.03126 -0.01293 204 5PY 0.00114 0.04644 0.03129 -0.00793 0.01808 205 5PZ 0.00373 0.03918 0.04474 0.06075 -0.00678 206 6PX 0.00140 -0.01314 0.00449 -0.00379 0.00618 207 6PY 0.00082 -0.00133 0.00949 -0.00601 -0.00252 208 6PZ 0.00056 0.01590 0.00058 0.01074 0.00067 209 7D 0 -0.00875 0.02676 -0.03085 -0.03347 0.00094 210 7D+1 0.00051 -0.03904 0.00591 -0.03985 0.03293 211 7D-1 0.00023 -0.03696 -0.03885 -0.00038 -0.02734 212 7D+2 -0.00014 0.00392 0.02802 -0.02760 0.00810 213 7D-2 -0.00407 -0.03947 0.00441 0.00084 0.00170 214 8D 0 -0.00227 0.00739 -0.00331 -0.00216 -0.00170 215 8D+1 0.00005 -0.01172 -0.00269 -0.00815 0.00702 216 8D-1 0.00024 -0.00617 -0.00648 -0.00236 -0.00344 217 8D+2 -0.00001 0.00166 0.00251 -0.00187 0.00060 218 8D-2 -0.00115 -0.00441 -0.00144 -0.00093 0.00165 191 192 193 194 195 191 7D-2 1.50878 192 8D 0 0.00130 0.11648 193 8D+1 0.00049 -0.00130 0.11794 194 8D-1 -0.00032 -0.00137 -0.00029 0.11703 195 8D+2 -0.00293 0.00052 0.00070 -0.00015 0.11702 196 8D-2 0.41721 0.00017 0.00056 0.00002 -0.00133 197 18 Ag 1S -0.00281 0.00365 0.00240 0.00284 -0.00062 198 2S -0.00400 0.01599 0.00915 0.01196 -0.00250 199 3S 0.03428 0.03516 0.00635 0.02804 0.00290 200 4PX 0.00337 -0.00495 0.00105 -0.00369 0.00221 201 4PY 0.00149 -0.00496 -0.00349 0.00047 -0.00187 202 4PZ -0.01582 -0.00186 -0.00528 -0.00556 0.00023 203 5PX 0.00154 0.00953 -0.00379 0.00867 -0.00365 204 5PY 0.00202 0.01279 0.00879 -0.00219 0.00510 205 5PZ 0.02266 0.01091 0.01235 0.01694 -0.00177 206 6PX -0.00148 -0.00350 0.00114 -0.00119 0.00181 207 6PY 0.00245 -0.00034 0.00255 -0.00170 -0.00079 208 6PZ -0.00098 0.00444 -0.00007 0.00279 0.00008 209 7D 0 -0.04224 0.00310 -0.00460 -0.00456 -0.00024 210 7D+1 0.01026 -0.01192 0.00055 -0.00549 0.00733 211 7D-1 0.00394 -0.00781 -0.00512 -0.00164 -0.00195 212 7D+2 -0.00014 0.00188 0.00158 -0.00176 -0.00017 213 7D-2 -0.00254 -0.00389 -0.00034 -0.00066 0.00211 214 8D 0 -0.00904 0.00078 0.00024 0.00075 -0.00063 215 8D+1 0.00382 -0.00356 -0.00106 -0.00070 0.00141 216 8D-1 0.00162 -0.00104 -0.00018 -0.00110 0.00065 217 8D+2 0.00001 0.00069 -0.00107 0.00112 -0.00051 218 8D-2 0.00075 0.00078 -0.00090 -0.00053 0.00092 196 197 198 199 200 196 8D-2 0.11555 197 18 Ag 1S 0.00056 1.97723 198 2S 0.00147 -0.01588 0.38722 199 3S 0.00922 0.01283 0.14009 0.11010 200 4PX 0.00078 -0.00032 -0.00320 -0.00542 1.99665 201 4PY 0.00039 -0.00113 -0.01497 -0.00705 0.00030 202 4PZ -0.00353 -0.00368 -0.05393 -0.02590 0.00005 203 5PX 0.00046 0.00066 0.00188 0.00155 0.00870 204 5PY 0.00060 -0.00292 0.01626 0.00900 -0.00155 205 5PZ 0.00640 -0.01460 0.05439 0.03498 -0.00048 206 6PX -0.00050 -0.00049 -0.00778 -0.00823 -0.00056 207 6PY 0.00063 0.00075 -0.00028 -0.00125 0.00097 208 6PZ -0.00059 0.00458 0.00484 0.01257 -0.00047 209 7D 0 -0.00705 -0.00186 -0.05475 -0.12869 -0.00021 210 7D+1 0.00619 -0.00129 -0.00754 -0.00054 -0.00504 211 7D-1 0.00382 -0.00101 -0.03169 -0.08834 -0.00266 212 7D+2 -0.00002 0.00098 -0.00457 -0.02637 0.00151 213 7D-2 0.00133 0.00076 -0.01638 -0.06730 -0.00053 214 8D 0 -0.00118 -0.00544 -0.01176 -0.03324 -0.00009 215 8D+1 0.00198 0.00021 -0.00258 -0.00090 0.00013 216 8D-1 0.00120 -0.00249 -0.00681 -0.02381 -0.00116 217 8D+2 0.00002 -0.00065 0.00054 -0.00617 0.00077 218 8D-2 0.00078 -0.00156 -0.00194 -0.01693 0.00046 201 202 203 204 205 201 4PY 1.99675 202 4PZ 0.00155 2.00260 203 5PX -0.00133 0.00074 0.00553 204 5PY 0.00912 -0.00349 0.00138 0.00472 205 5PZ -0.00366 -0.00479 -0.00100 0.00297 0.01801 206 6PX 0.00099 0.00123 -0.00041 -0.00019 -0.00138 207 6PY -0.00255 -0.00003 -0.00011 0.00035 0.00053 208 6PZ -0.00048 -0.00422 -0.00026 0.00083 0.00411 209 7D 0 0.00020 0.00032 0.00446 -0.00394 -0.05066 210 7D+1 -0.00255 0.00073 -0.03195 -0.00947 0.00448 211 7D-1 -0.00161 0.00053 -0.00959 -0.02314 -0.02297 212 7D+2 0.00038 0.00000 -0.00217 0.00384 -0.01108 213 7D-2 0.00030 0.00000 -0.00882 -0.01250 -0.01877 214 8D 0 -0.00080 0.00059 0.00132 -0.00096 -0.01287 215 8D+1 -0.00101 0.00108 -0.00853 -0.00278 0.00100 216 8D-1 0.00140 0.00004 -0.00271 -0.00580 -0.00606 217 8D+2 -0.00063 -0.00058 -0.00060 0.00104 -0.00268 218 8D-2 0.00011 -0.00082 -0.00241 -0.00344 -0.00465 206 207 208 209 210 206 6PX 0.00282 207 6PY 0.00076 0.00111 208 6PZ -0.00026 0.00027 0.00337 209 7D 0 -0.00944 -0.00543 -0.05280 1.50246 210 7D+1 -0.03038 -0.00463 0.00358 0.00117 1.49134 211 7D-1 0.00295 -0.02564 -0.02061 -0.00195 -0.00991 212 7D+2 0.01380 -0.00446 -0.00879 0.00066 0.00344 213 7D-2 -0.00007 0.00132 -0.02414 0.00127 -0.00419 214 8D 0 -0.00300 -0.00157 -0.01458 0.41936 0.00214 215 8D+1 -0.00843 -0.00128 0.00089 0.00177 0.41413 216 8D-1 0.00085 -0.00715 -0.00569 -0.00082 -0.00356 217 8D+2 0.00380 -0.00128 -0.00229 -0.00149 0.00221 218 8D-2 -0.00016 0.00036 -0.00651 -0.00231 -0.00026 211 212 213 214 215 211 7D-1 1.50391 212 7D+2 0.00355 1.51492 213 7D-2 -0.00130 0.00022 1.51511 214 8D 0 -0.00098 -0.00175 -0.00257 0.11727 215 8D+1 -0.00387 0.00166 -0.00119 0.00097 0.11508 216 8D-1 0.41959 0.00001 -0.00212 -0.00033 -0.00133 217 8D+2 0.00020 0.42225 -0.00008 -0.00094 0.00081 218 8D-2 -0.00136 -0.00029 0.42230 -0.00145 -0.00009 216 217 218 216 8D-1 0.11720 217 8D+2 -0.00022 0.11777 218 8D-2 -0.00088 -0.00010 0.11782 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07771 2 2S -0.03826 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0.00000 0.01801 206 6PX 0.00000 0.00000 -0.00027 0.00000 0.00000 207 6PY -0.00015 0.00000 0.00000 0.00023 0.00000 208 6PZ 0.00000 -0.00025 0.00000 0.00000 0.00271 209 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 210 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 211 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 212 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 213 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 6PX 0.00282 207 6PY 0.00000 0.00111 208 6PZ 0.00000 0.00000 0.00337 209 7D 0 0.00000 0.00000 0.00000 1.50246 210 7D+1 0.00000 0.00000 0.00000 0.00000 1.49134 211 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 212 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 213 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 214 8D 0 0.00000 0.00000 0.00000 0.17771 0.00000 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.17549 216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 7D-1 1.50391 212 7D+2 0.00000 1.51492 213 7D-2 0.00000 0.00000 1.51511 214 8D 0 0.00000 0.00000 0.00000 0.11727 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.11508 216 8D-1 0.17781 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.17893 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.17895 0.00000 0.00000 216 217 218 216 8D-1 0.11720 217 8D+2 0.00000 0.11777 218 8D-2 0.00000 0.00000 0.11782 Gross orbital populations: 1 1 1 C 1S 1.99813 2 2S 0.76074 3 3S 0.48172 4 4PX 0.77748 5 4PY 0.91441 6 4PZ 0.88486 7 5PX 0.14824 8 5PY 0.12267 9 5PZ 0.07822 10 2 C 1S 1.99818 11 2S 0.75013 12 3S 0.51640 13 4PX 0.80699 14 4PY 0.93540 15 4PZ 0.87889 16 5PX 0.19299 17 5PY 0.05009 18 5PZ 0.04121 19 3 C 1S 1.99818 20 2S 0.75795 21 3S 0.51029 22 4PX 0.77803 23 4PY 0.91095 24 4PZ 0.90323 25 5PX 0.17283 26 5PY -0.03544 27 5PZ 0.16109 28 4 C 1S 1.99818 29 2S 0.74971 30 3S 0.51550 31 4PX 0.79624 32 4PY 0.95107 33 4PZ 0.87729 34 5PX 0.13191 35 5PY 0.12442 36 5PZ 0.02666 37 5 C 1S 1.99813 38 2S 0.76130 39 3S 0.47495 40 4PX 0.81568 41 4PY 0.87246 42 4PZ 0.89660 43 5PX 0.17341 44 5PY 0.08685 45 5PZ 0.08137 46 6 N 1S 1.99872 47 2S 0.85450 48 3S 0.75041 49 4PX 0.94740 50 4PY 0.96608 51 4PZ 1.06684 52 5PX 0.31532 53 5PY -0.02081 54 5PZ 0.35515 55 7 H 1S 0.51912 56 2S 0.21799 57 8 H 1S 0.52179 58 2S 0.22487 59 9 H 1S 0.51800 60 2S 0.22630 61 10 H 1S 0.51725 62 2S 0.22870 63 11 H 1S 0.52401 64 2S 0.22373 65 12 Ag 1S 1.98528 66 2S 0.60529 67 3S 0.12718 68 4PX 1.99829 69 4PY 1.99789 70 4PZ 1.99907 71 5PX 0.05841 72 5PY 0.02612 73 5PZ 0.13687 74 6PX 0.00697 75 6PY 0.00667 76 6PZ -0.01389 77 7D 0 1.65798 78 7D+1 1.67098 79 7D-1 1.68809 80 7D+2 1.69160 81 7D-2 1.69110 82 8D 0 0.29354 83 8D+1 0.29399 84 8D-1 0.29813 85 8D+2 0.29751 86 8D-2 0.29739 87 13 Ag 1S 1.98697 88 2S 0.76317 89 3S 0.22482 90 4PX 1.99763 91 4PY 1.99780 92 4PZ 1.99748 93 5PX 0.02758 94 5PY 0.01627 95 5PZ 0.04348 96 6PX -0.00199 97 6PY -0.00127 98 6PZ -0.00324 99 7D 0 1.66766 100 7D+1 1.67455 101 7D-1 1.68550 102 7D+2 1.69065 103 7D-2 1.69099 104 8D 0 0.30142 105 8D+1 0.30145 106 8D-1 0.30231 107 8D+2 0.30041 108 8D-2 0.30061 109 14 Ag 1S 1.98667 110 2S 0.68870 111 3S 0.04370 112 4PX 1.99867 113 4PY 1.99805 114 4PZ 1.99788 115 5PX 0.22194 116 5PY 0.04735 117 5PZ 0.05245 118 6PX -0.01544 119 6PY -0.00600 120 6PZ -0.01275 121 7D 0 1.68583 122 7D+1 1.65742 123 7D-1 1.69057 124 7D+2 1.68033 125 7D-2 1.68240 126 8D 0 0.30027 127 8D+1 0.30043 128 8D-1 0.29767 129 8D+2 0.29625 130 8D-2 0.29783 131 15 Ag 1S 1.98771 132 2S 0.74324 133 3S 0.26698 134 4PX 1.99764 135 4PY 1.99781 136 4PZ 1.99759 137 5PX 0.02900 138 5PY 0.01799 139 5PZ 0.04431 140 6PX -0.00539 141 6PY -0.00049 142 6PZ 0.00261 143 7D 0 1.67455 144 7D+1 1.67396 145 7D-1 1.68601 146 7D+2 1.69034 147 7D-2 1.68970 148 8D 0 0.30092 149 8D+1 0.30072 150 8D-1 0.30196 151 8D+2 0.30118 152 8D-2 0.30125 153 16 Ag 1S 1.98629 154 2S 0.69630 155 3S -0.02801 156 4PX 1.99826 157 4PY 1.99799 158 4PZ 1.99821 159 5PX 0.14628 160 5PY 0.03654 161 5PZ 0.16234 162 6PX -0.01190 163 6PY -0.00284 164 6PZ -0.06336 165 7D 0 1.66191 166 7D+1 1.67349 167 7D-1 1.68918 168 7D+2 1.68438 169 7D-2 1.68496 170 8D 0 0.29880 171 8D+1 0.30042 172 8D-1 0.29806 173 8D+2 0.29583 174 8D-2 0.29531 175 17 Ag 1S 1.98832 176 2S 0.62829 177 3S 0.20563 178 4PX 1.99771 179 4PY 1.99779 180 4PZ 1.99765 181 5PX 0.04699 182 5PY 0.02589 183 5PZ 0.04633 184 6PX 0.00571 185 6PY -0.00063 186 6PZ 0.00249 187 7D 0 1.68318 188 7D+1 1.68818 189 7D-1 1.68997 190 7D+2 1.69063 191 7D-2 1.68837 192 8D 0 0.29935 193 8D+1 0.30017 194 8D-1 0.29898 195 8D+2 0.29960 196 8D-2 0.29774 197 18 Ag 1S 1.98847 198 2S 0.67652 199 3S 0.20715 200 4PX 1.99768 201 4PY 1.99778 202 4PZ 1.99769 203 5PX 0.01761 204 5PY 0.01668 205 5PZ 0.05470 206 6PX -0.00812 207 6PY -0.00149 208 6PZ -0.00048 209 7D 0 1.68285 210 7D+1 1.67267 211 7D-1 1.68455 212 7D+2 1.69502 213 7D-2 1.69521 214 8D 0 0.30012 215 8D+1 0.29930 216 8D-1 0.30059 217 8D+2 0.29955 218 8D-2 0.29964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.220373 0.470241 -0.072589 -0.022475 -0.176045 0.429078 2 C 0.470241 5.038824 0.519272 -0.052866 -0.023242 -0.047125 3 C -0.072589 0.519272 4.986650 0.521921 -0.071482 -0.032438 4 C -0.022475 -0.052866 0.521921 5.039913 0.466855 -0.047044 5 C -0.176045 -0.023242 -0.071482 0.466855 5.223525 0.423302 6 N 0.429078 -0.047125 -0.032438 -0.047044 0.423302 6.454021 7 H 0.004254 -0.025019 0.330414 -0.024975 0.004225 -0.000152 8 H 0.333650 -0.035196 0.005312 -0.000799 0.004377 -0.025765 9 H -0.021240 0.321994 -0.015751 0.004171 0.000687 0.003369 10 H 0.000658 0.004281 -0.016041 0.322035 -0.021299 0.003348 11 H 0.004262 -0.000760 0.005350 -0.035927 0.334851 -0.026924 12 Ag -0.003313 -0.000930 -0.003936 -0.000480 -0.004148 0.101963 13 Ag 0.000163 -0.000189 -0.000138 -0.000227 -0.000251 -0.006393 14 Ag -0.000517 0.000995 0.000572 0.000853 -0.000846 0.004118 15 Ag -0.000014 0.000025 -0.000009 0.000040 0.000079 0.000587 16 Ag -0.000018 -0.000012 0.000004 -0.000004 0.000165 -0.000354 17 Ag -0.000001 0.000000 0.000000 0.000001 -0.000002 0.000012 18 Ag 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000004 7 8 9 10 11 12 1 C 0.004254 0.333650 -0.021240 0.000658 0.004262 -0.003313 2 C -0.025019 -0.035196 0.321994 0.004281 -0.000760 -0.000930 3 C 0.330414 0.005312 -0.015751 -0.016041 0.005350 -0.003936 4 C -0.024975 -0.000799 0.004171 0.322035 -0.035927 -0.000480 5 C 0.004225 0.004377 0.000687 -0.021299 0.334851 -0.004148 6 N -0.000152 -0.025765 0.003369 0.003348 -0.026924 0.101963 7 H 0.451801 -0.000061 -0.001747 -0.001835 -0.000063 0.000329 8 H -0.000061 0.462392 0.000769 0.000002 -0.000107 0.002230 9 H -0.001747 0.000769 0.451160 -0.000081 0.000002 0.000967 10 H -0.001835 0.000002 -0.000081 0.453118 0.000762 0.000953 11 H -0.000063 -0.000107 0.000002 0.000762 0.464043 0.001853 12 Ag 0.000329 0.002230 0.000967 0.000953 0.001853 18.493963 13 Ag 0.000003 -0.000085 0.000033 0.000034 0.000189 0.165936 14 Ag -0.000066 -0.000282 -0.000042 0.000022 0.000381 0.060104 15 Ag 0.000004 0.000065 0.000001 -0.000013 -0.000166 -0.001424 16 Ag 0.000000 0.000157 0.000003 0.000002 -0.000002 0.000570 17 Ag 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.001037 18 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.000875 13 14 15 16 17 18 1 C 0.000163 -0.000517 -0.000014 -0.000018 -0.000001 0.000000 2 C -0.000189 0.000995 0.000025 -0.000012 0.000000 0.000000 3 C -0.000138 0.000572 -0.000009 0.000004 0.000000 0.000000 4 C -0.000227 0.000853 0.000040 -0.000004 0.000001 0.000000 5 C -0.000251 -0.000846 0.000079 0.000165 -0.000002 0.000001 6 N -0.006393 0.004118 0.000587 -0.000354 0.000012 -0.000004 7 H 0.000003 -0.000066 0.000004 0.000000 0.000000 0.000000 8 H -0.000085 -0.000282 0.000065 0.000157 0.000000 0.000000 9 H 0.000033 -0.000042 0.000001 0.000003 0.000000 0.000000 10 H 0.000034 0.000022 -0.000013 0.000002 0.000000 0.000000 11 H 0.000189 0.000381 -0.000166 -0.000002 -0.000002 0.000000 12 Ag 0.165936 0.060104 -0.001424 0.000570 -0.001037 0.000875 13 Ag 18.672737 0.120014 -0.004555 0.018576 0.000017 -0.001593 14 Ag 0.120014 18.521196 0.148995 0.024182 0.001923 0.008626 15 Ag -0.004555 0.148995 18.722102 0.135719 0.012178 -0.014044 16 Ag 0.018576 0.024182 0.135719 18.526736 0.061758 0.030968 17 Ag 0.000017 0.001923 0.012178 0.061758 18.575420 0.228096 18 Ag -0.001593 0.008626 -0.014044 0.030968 0.228096 18.620754 Mulliken atomic charges: 1 1 C -0.166469 2 C -0.170292 3 C -0.157111 4 C -0.170992 5 C -0.160751 6 N -0.233598 7 H 0.262888 8 H 0.253340 9 H 0.255705 10 H 0.254055 11 H 0.252259 12 Ag 0.185525 13 Ag 0.035730 14 Ag 0.109771 15 Ag 0.000431 16 Ag 0.201550 17 Ag 0.121638 18 Ag 0.126320 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.086872 2 C 0.085414 3 C 0.105777 4 C 0.083063 5 C 0.091508 6 N -0.233598 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.185525 13 Ag 0.035730 14 Ag 0.109771 15 Ag 0.000431 16 Ag 0.201550 17 Ag 0.121638 18 Ag 0.126320 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 33370.4873 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 24.9589 Y= 0.6596 Z= -12.1368 Tot= 27.7612 Quadrupole moment (field-independent basis, Debye-Ang): XX= 52.3475 YY= -155.2772 ZZ= -70.7138 XY= -6.6535 XZ= -116.7179 YZ= 9.6053 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 110.2286 YY= -97.3960 ZZ= -12.8326 XY= -6.6535 XZ= -116.7179 YZ= 9.6053 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -531.6665 YYY= 131.3947 ZZZ= 916.4426 XYY= -850.5357 XXY= -25.4682 XXZ= -549.7674 XZZ= -185.8139 YZZ= -9.3641 YYZ= 510.0861 XYZ= 52.9929 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-18366.6223 YYYY= -1169.8090 ZZZZ=-10893.9138 XXXY= 1242.0844 XXXZ= 817.3275 YYYX= 1558.6198 YYYZ= -850.1386 ZZZX= 6180.0662 ZZZY= -392.6258 XXYY= -6573.6206 XXZZ= -2834.8518 YYZZ= -2667.1144 XXYZ= 95.9706 YYXZ= 3586.2914 ZZXY= 19.1754 N-N= 1.652415849101D+03 E-N=-6.054960021677D+03 KE= 6.247205357206D+02 Orbital energies and kinetic energies (alpha): 1 2 83 O -0.38733 1.16422 84 O -0.37876 2.67382 85 O -0.36043 0.69532 86 O -0.33155 0.64344 87 O -0.29675 0.54611 88 V -0.21264 0.45916 89 V -0.19027 0.52995 90 V -0.17889 0.52894 91 V -0.16014 0.65271 92 V -0.15823 1.51477 Total kinetic energy from orbitals= 6.247205357206D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jul 18 01:13:19 2008, MaxMem= 1009254400 cpu: 3.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4186 LenP2D= 16982. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 01:13:37 2008, MaxMem= 1009254400 cpu: 27.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 01:13:48 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 01:14:43 2008, MaxMem= 1009254400 cpu: 176.6 (Enter /share/apps//g03/l716.exe) Dipole = 9.81959156D+00 2.59489280D-01-4.77499062D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002653407 0.003284531 -0.002175300 2 6 0.001047772 0.004028914 -0.000541379 3 6 -0.000000492 -0.002540942 -0.001906439 4 6 -0.001186598 0.000827214 0.002903313 5 6 -0.000278796 -0.001356276 -0.001192193 6 7 -0.001630915 -0.005238264 0.001130357 7 1 -0.000860556 0.000179669 0.001835292 8 1 0.000254832 0.000290999 -0.000479174 9 1 -0.001128206 -0.001748284 0.001355664 10 1 -0.000000019 0.000792878 0.000469970 11 1 0.001484725 0.001911453 -0.001283271 12 47 0.001709937 -0.001623144 0.001125284 13 47 0.000703731 -0.000435696 -0.002517334 14 47 -0.000099825 0.000734043 0.003100355 15 47 -0.003535357 -0.000187698 -0.000443229 16 47 -0.000843010 0.000526456 0.000538309 17 47 0.001012335 0.000253760 -0.001759238 18 47 0.000697035 0.000300386 -0.000160990 ------------------------------------------------------------------- Cartesian Forces: Max 0.005238264 RMS 0.001707042 Leave Link 716 at Fri Jul 18 01:14:54 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004908028 RMS 0.001090437 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00231 0.00243 0.00292 0.00603 Eigenvalues --- 0.01183 0.01363 0.01975 0.02001 0.02010 Eigenvalues --- 0.02055 0.02071 0.02079 0.02141 0.02163 Eigenvalues --- 0.02204 0.06146 0.06733 0.08696 0.08811 Eigenvalues --- 0.08873 0.09159 0.09990 0.12770 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17013 Eigenvalues --- 0.22000 0.22000 0.23493 0.24869 0.24933 Eigenvalues --- 0.24996 0.25000 0.35408 0.35537 0.35614 Eigenvalues --- 0.35811 0.35853 0.41302 0.41809 0.44603 Eigenvalues --- 0.45566 0.49670 0.516941000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.10158058D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03457115 RMS(Int)= 0.00164614 Iteration 2 RMS(Cart)= 0.00177634 RMS(Int)= 0.00033446 Iteration 3 RMS(Cart)= 0.00000487 RMS(Int)= 0.00033440 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64918 0.00098 0.00000 0.00156 0.00156 2.65074 R2 2.58807 -0.00491 0.00000 -0.00996 -0.00996 2.57812 R3 2.05018 -0.00006 0.00000 -0.00018 -0.00018 2.05000 R4 2.66564 -0.00182 0.00000 -0.00434 -0.00434 2.66129 R5 2.04378 0.00246 0.00000 0.00686 0.00686 2.05063 R6 2.65721 0.00047 0.00000 0.00147 0.00147 2.65869 R7 2.04689 0.00202 0.00000 0.00565 0.00565 2.05254 R8 2.64383 0.00387 0.00000 0.00902 0.00902 2.65285 R9 2.04812 0.00091 0.00000 0.00256 0.00256 2.05067 R10 2.57159 0.00197 0.00000 0.00389 0.00389 2.57547 R11 2.04313 0.00274 0.00000 0.00762 0.00762 2.05075 R12 4.24411 0.00001 0.00000 0.00012 0.00012 4.24422 R13 5.02995 0.00134 0.00000 0.02192 0.02197 5.05192 R14 5.59995 -0.00043 0.00000 -0.03762 -0.03763 5.56232 R15 9.65663 -0.00222 0.00000 -0.09386 -0.09387 9.56276 R16 5.21536 0.00024 0.00000 -0.00489 -0.00490 5.21047 R17 5.30998 -0.00146 0.00000 -0.04302 -0.04303 5.26695 R18 5.10689 0.00001 0.00000 0.00764 0.00807 5.11495 R19 8.59993 0.00183 0.00000 0.19219 0.19151 8.79143 R20 5.27400 0.00058 0.00000 0.00486 0.00559 5.27958 R21 5.06541 -0.00025 0.00000 -0.00278 -0.00278 5.06262 A1 2.12922 0.00101 0.00000 0.00247 0.00247 2.13169 A2 2.11277 0.00011 0.00000 0.00257 0.00257 2.11534 A3 2.04120 -0.00112 0.00000 -0.00505 -0.00505 2.03615 A4 2.07418 0.00101 0.00000 0.00289 0.00289 2.07707 A5 2.08983 -0.00028 0.00000 0.00000 -0.00001 2.08982 A6 2.11915 -0.00073 0.00000 -0.00284 -0.00285 2.11630 A7 2.07646 -0.00043 0.00000 -0.00151 -0.00151 2.07495 A8 2.10409 0.00003 0.00000 -0.00036 -0.00037 2.10372 A9 2.10262 0.00040 0.00000 0.00190 0.00189 2.10451 A10 2.07876 -0.00096 0.00000 -0.00229 -0.00230 2.07647 A11 2.11600 0.00034 0.00000 0.00025 0.00025 2.11625 A12 2.08843 0.00063 0.00000 0.00204 0.00204 2.09047 A13 2.13259 -0.00035 0.00000 -0.00001 -0.00002 2.13257 A14 2.11247 0.00012 0.00000 -0.00031 -0.00031 2.11216 A15 2.03810 0.00023 0.00000 0.00035 0.00035 2.03846 A16 2.07514 -0.00027 0.00000 -0.00152 -0.00153 2.07362 A17 2.11736 -0.00078 0.00000 -0.00293 -0.00293 2.11442 A18 2.09057 0.00105 0.00000 0.00438 0.00438 2.09495 A19 2.82617 0.00019 0.00000 -0.00101 -0.00104 2.82513 A20 2.43378 -0.00018 0.00000 0.00041 0.00039 2.43418 A21 1.96380 -0.00023 0.00000 -0.00365 -0.00365 1.96015 A22 1.49070 0.00004 0.00000 0.00560 0.00555 1.49625 A23 3.12928 0.00030 0.00000 0.00047 0.00051 3.12979 A24 1.58131 -0.00137 0.00000 -0.00712 -0.00610 1.57521 A25 1.95323 0.00065 0.00000 0.01025 0.00915 1.96237 A26 1.10654 -0.00134 0.00000 -0.00743 -0.00605 1.10049 A27 1.58560 0.00024 0.00000 -0.00284 -0.00401 1.58158 A28 1.65305 0.00131 0.00000 -0.01180 -0.01249 1.64056 A29 1.08913 0.00230 0.00000 0.02638 0.02709 1.11622 D1 0.00270 -0.00007 0.00000 -0.00313 -0.00314 -0.00043 D2 3.13622 0.00008 0.00000 0.00411 0.00411 3.14033 D3 -3.13855 -0.00001 0.00000 -0.00012 -0.00013 -3.13867 D4 -0.00502 0.00015 0.00000 0.00712 0.00712 0.00210 D5 -0.00054 0.00002 0.00000 0.00012 0.00012 -0.00042 D6 -3.12571 0.00009 0.00000 0.00516 0.00514 -3.12057 D7 3.14073 -0.00004 0.00000 -0.00277 -0.00276 3.13796 D8 0.01555 0.00002 0.00000 0.00227 0.00226 0.01781 D9 -0.00145 0.00003 0.00000 0.00156 0.00156 0.00011 D10 3.13407 0.00016 0.00000 0.00720 0.00720 3.14127 D11 -3.13483 -0.00013 0.00000 -0.00582 -0.00582 -3.14065 D12 0.00069 -0.00001 0.00000 -0.00018 -0.00018 0.00051 D13 -0.00180 0.00007 0.00000 0.00282 0.00282 0.00102 D14 3.13815 0.00004 0.00000 0.00170 0.00170 3.13984 D15 -3.13733 -0.00006 0.00000 -0.00280 -0.00281 -3.14014 D16 0.00262 -0.00008 0.00000 -0.00393 -0.00393 -0.00132 D17 0.00411 -0.00013 0.00000 -0.00605 -0.00605 -0.00194 D18 3.13822 0.00000 0.00000 -0.00016 -0.00017 3.13806 D19 -3.13586 -0.00010 0.00000 -0.00494 -0.00494 -3.14080 D20 -0.00175 0.00002 0.00000 0.00095 0.00095 -0.00081 D21 -0.00293 0.00008 0.00000 0.00456 0.00456 0.00162 D22 3.12250 0.00000 0.00000 -0.00047 -0.00048 3.12202 D23 -3.13735 -0.00004 0.00000 -0.00109 -0.00109 -3.13843 D24 -0.01191 -0.00012 0.00000 -0.00612 -0.00613 -0.01804 D25 1.53549 0.00009 0.00000 0.02463 0.02462 1.56011 D26 -1.45403 0.00002 0.00000 -0.00534 -0.00535 -1.45939 D27 -1.47404 -0.00013 0.00000 -0.00052 -0.00051 -1.47454 D28 -1.58954 0.00016 0.00000 0.02977 0.02976 -1.55978 D29 1.70412 0.00010 0.00000 -0.00021 -0.00021 1.70391 D30 1.68412 -0.00005 0.00000 0.00461 0.00464 1.68875 D31 -2.87394 0.00088 0.00000 0.03467 0.03535 -2.83859 D32 -2.38342 -0.00100 0.00000 -0.02072 -0.02134 -2.40475 D33 0.30865 0.00079 0.00000 0.02701 0.02767 0.33632 D34 0.79917 -0.00109 0.00000 -0.02838 -0.02901 0.77016 D35 2.18890 0.00115 0.00000 0.02236 0.02276 2.21166 D36 2.57313 -0.00124 0.00000 -0.03794 -0.03834 2.53478 D37 -1.22751 -0.00017 0.00000 0.02670 0.02698 -1.20053 D38 -0.88226 -0.00034 0.00000 0.01997 0.01981 -0.86245 Item Value Threshold Converged? Maximum Force 0.004908 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.181358 0.001800 NO RMS Displacement 0.035339 0.001200 NO Predicted change in Energy=-5.815105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 01:15:05 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835956 -0.228576 0.272344 2 6 0 0.168817 0.004642 1.484011 3 6 0 0.216710 1.291897 2.053204 4 6 0 0.932865 2.303298 1.387169 5 6 0 1.575169 1.997455 0.176947 6 7 0 1.530276 0.751802 -0.374217 7 1 0 -0.291180 1.500080 2.990458 8 1 0 0.820206 -1.205589 -0.198841 9 1 0 -0.372947 -0.803596 1.964418 10 1 0 0.993602 3.308955 1.790357 11 1 0 2.133834 2.752863 -0.366126 12 47 0 2.553092 0.351975 -2.333364 13 47 0 3.015931 0.113007 -4.955488 14 47 0 5.083729 -0.754431 -3.351043 15 47 0 7.156637 -1.658245 -1.721816 16 47 0 7.796196 -0.998232 -4.267727 17 47 0 10.300229 0.193031 -4.608651 18 47 0 9.209603 -0.899813 -6.798036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402712 0.000000 3 C 2.422140 1.408297 0.000000 4 C 2.768143 2.424246 1.406916 0.000000 5 C 2.347499 2.767227 2.421479 1.403828 0.000000 6 N 1.364281 2.421740 2.812388 2.422090 1.362883 7 H 3.412745 2.171938 1.086157 2.171170 3.412694 8 H 1.084812 2.172776 3.416628 3.852325 3.312201 9 H 2.157593 1.085149 2.178685 3.419233 3.851766 10 H 3.852705 3.419444 2.177423 1.085170 2.159014 11 H 3.313776 3.851885 3.415105 2.172206 1.085208 12 Ag 3.174163 4.514173 5.058074 4.502795 3.156834 13 Ag 5.674434 7.041658 7.638532 7.026083 5.654098 14 Ag 5.607944 6.936158 7.555211 7.002145 5.685911 15 Ag 6.780239 7.865885 8.433072 8.005933 6.937019 16 Ag 8.345631 9.605475 10.131508 9.485951 8.211604 17 Ag 10.657126 11.823769 12.135286 11.320362 10.113583 18 Ag 10.979928 12.294151 12.807036 12.073190 10.739140 6 7 8 9 10 6 N 0.000000 7 H 3.898545 0.000000 8 H 2.089577 4.327522 0.000000 9 H 3.392747 2.523166 2.502979 0.000000 10 H 3.392997 2.522485 4.936403 4.337145 0.000000 11 H 2.090118 4.326293 4.174080 4.935969 2.501956 12 Ag 2.245946 6.144193 3.159919 5.326160 5.308560 13 Ag 4.858321 8.717741 5.402370 7.759495 7.733713 14 Ag 4.874142 8.613193 5.321424 7.617865 7.724910 15 Ag 6.267399 9.362186 6.532588 8.426944 8.659759 16 Ag 7.581807 11.150267 8.078569 10.276791 10.076087 17 Ag 9.754729 13.100869 10.548621 12.574387 11.716210 18 Ag 10.147185 13.850595 10.678242 12.985189 12.608604 11 12 13 14 15 11 H 0.000000 12 Ag 3.132103 0.000000 13 Ag 5.367419 2.673362 0.000000 14 Ag 5.469252 2.943455 2.757260 0.000000 15 Ag 6.820874 5.060396 5.544315 2.787151 0.000000 16 Ag 7.832978 5.749344 4.955685 2.873539 2.706717 17 Ag 9.552056 8.075910 7.292990 5.448957 4.652226 18 Ag 10.236114 8.112300 6.540823 5.378265 5.527920 16 17 18 16 Ag 0.000000 17 Ag 2.793835 0.000000 18 Ag 2.899978 2.679025 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2230922 0.0487115 0.0429757 Leave Link 202 at Fri Jul 18 01:15:17 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1651.4089708979 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 01:15:28 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4189 LenP2D= 16973. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1152 NPtTot= 220180 NUsed= 228317 NTot= 228349 NSgBfM= 225 225 225 225. Leave Link 302 at Fri Jul 18 01:15:44 2008, MaxMem= 1009254400 cpu: 17.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 01:15:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10296.5100045755 Leave Link 401 at Fri Jul 18 01:16:14 2008, MaxMem= 1009254400 cpu: 31.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228316 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850752. IEnd= 436280 IEndB= 436280 NGot=1009254400 MDV= 643618897 LenX= 643618897 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67253800119 DIIS: error= 7.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67253800119 IErMin= 1 ErrMin= 7.07D-04 ErrMax= 7.07D-04 EMaxC= 1.00D-01 BMatC= 2.44D-04 BMatP= 2.44D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.76D-04 MaxDP=1.86D-02 OVMax= 7.61D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67322901621 Delta-E= -0.000691015026 Rises=F Damp=F DIIS: error= 4.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67322901621 IErMin= 2 ErrMin= 4.88D-04 ErrMax= 4.88D-04 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 2.44D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.88D-03 Coeff-Com: 0.721D-01 0.928D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.718D-01 0.928D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=8.22D-05 MaxDP=2.57D-03 DE=-6.91D-04 OVMax= 4.61D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67320382398 Delta-E= 0.000025192234 Rises=F Damp=F DIIS: error= 7.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.67322901621 IErMin= 2 ErrMin= 4.88D-04 ErrMax= 7.59D-04 EMaxC= 1.00D-01 BMatC= 4.90D-05 BMatP= 2.03D-05 IDIUse=3 WtCom= 2.66D-01 WtEn= 7.34D-01 Coeff-Com: -0.313D-01 0.628D+00 0.403D+00 Coeff-En: 0.000D+00 0.624D+00 0.376D+00 Coeff: -0.833D-02 0.625D+00 0.383D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.18D-05 MaxDP=1.34D-03 DE= 2.52D-05 OVMax= 2.82D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67326277709 Delta-E= -0.000058953111 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67326277709 IErMin= 4 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 8.87D-07 BMatP= 2.03D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.188D-01 0.275D+00 0.195D+00 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.187D-01 0.275D+00 0.195D+00 0.549D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=9.66D-06 MaxDP=3.26D-04 DE=-5.90D-05 OVMax= 5.20D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67326388726 Delta-E= -0.000001110174 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67326388726 IErMin= 5 ErrMin= 5.45D-05 ErrMax= 5.45D-05 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 8.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.757D-02 0.890D-01 0.677D-01 0.335D+00 0.516D+00 Coeff: -0.757D-02 0.890D-01 0.677D-01 0.335D+00 0.516D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=1.31D-04 DE=-1.11D-06 OVMax= 1.96D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.67326410856 Delta-E= -0.000000221301 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67326410856 IErMin= 6 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 2.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-03-0.429D-02 0.138D-02 0.881D-01 0.287D+00 0.629D+00 Coeff: -0.765D-03-0.429D-02 0.138D-02 0.881D-01 0.287D+00 0.629D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=4.41D-05 DE=-2.21D-07 OVMax= 6.26D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67326413694 Delta-E= -0.000000028378 Rises=F Damp=F DIIS: error= 6.05D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67326413694 IErMin= 7 ErrMin= 6.05D-06 ErrMax= 6.05D-06 EMaxC= 1.00D-01 BMatC= 3.20D-09 BMatP= 2.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-03-0.115D-01-0.578D-02 0.228D-01 0.121D+00 0.365D+00 Coeff-Com: 0.509D+00 Coeff: 0.308D-03-0.115D-01-0.578D-02 0.228D-01 0.121D+00 0.365D+00 Coeff: 0.509D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=1.50D-05 DE=-2.84D-08 OVMax= 2.71D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.67326414076 Delta-E= -0.000000003819 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67326414076 IErMin= 8 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 3.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.472D-02-0.284D-02 0.194D-02 0.263D-01 0.107D+00 Coeff-Com: 0.238D+00 0.635D+00 Coeff: 0.199D-03-0.472D-02-0.284D-02 0.194D-02 0.263D-01 0.107D+00 Coeff: 0.238D+00 0.635D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=3.98D-06 DE=-3.82D-09 OVMax= 6.29D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67326414096 Delta-E= -0.000000000200 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67326414096 IErMin= 9 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D-04-0.867D-03-0.666D-03-0.780D-03 0.533D-03 0.772D-02 Coeff-Com: 0.468D-01 0.279D+00 0.669D+00 Coeff: 0.539D-04-0.867D-03-0.666D-03-0.780D-03 0.533D-03 0.772D-02 Coeff: 0.468D-01 0.279D+00 0.669D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.67D-08 MaxDP=2.10D-06 DE=-2.00D-10 OVMax= 3.84D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67326414098 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67326414098 IErMin=10 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 2.44D-12 BMatP= 1.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-04-0.222D-04-0.101D-03-0.690D-03-0.220D-02-0.563D-02 Coeff-Com: 0.231D-02 0.900D-01 0.372D+00 0.544D+00 Coeff: 0.106D-04-0.222D-04-0.101D-03-0.690D-03-0.220D-02-0.563D-02 Coeff: 0.231D-02 0.900D-01 0.372D+00 0.544D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=5.09D-07 DE=-2.05D-11 OVMax= 1.14D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.67326414101 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 2.19D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.67326414101 IErMin=11 ErrMin= 2.19D-08 ErrMax= 2.19D-08 EMaxC= 1.00D-01 BMatC= 9.75D-14 BMatP= 2.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-06 0.767D-04 0.241D-04-0.199D-03-0.997D-03-0.326D-02 Coeff-Com: -0.412D-02 0.104D-01 0.951D-01 0.218D+00 0.685D+00 Coeff: -0.668D-06 0.767D-04 0.241D-04-0.199D-03-0.997D-03-0.326D-02 Coeff: -0.412D-02 0.104D-01 0.951D-01 0.218D+00 0.685D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.34D-09 MaxDP=1.47D-07 DE=-2.68D-11 OVMax= 2.88D-07 SCF Done: E(RB+HF-LYP) = -1268.67326414 A.U. after 11 cycles Convg = 0.4344D-08 -V/T = 3.0308 S**2 = 0.0000 KE= 6.247029333970D+02 PE=-6.052951967541D+03 EE= 2.508166799105D+03 Leave Link 502 at Fri Jul 18 01:18:09 2008, MaxMem= 1009254400 cpu: 414.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4189 LenP2D= 16973. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 01:18:27 2008, MaxMem= 1009254400 cpu: 28.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 01:18:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 01:19:33 2008, MaxMem= 1009254400 cpu: 176.0 (Enter /share/apps//g03/l716.exe) Dipole = 9.82155280D+00 2.05365939D-01-4.81243440D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489363 0.000202962 -0.000887091 2 6 -0.000154115 0.000084890 0.000427490 3 6 -0.000048329 -0.000717760 -0.000019829 4 6 0.000202629 0.000346201 -0.000461999 5 6 0.000048980 0.000738048 0.000559703 6 7 -0.000213633 -0.000167212 0.000579637 7 1 0.000015817 -0.000008959 -0.000108143 8 1 -0.000116757 -0.000178849 0.000195335 9 1 0.000006399 0.000020591 -0.000105678 10 1 0.000070470 -0.000034250 -0.000155188 11 1 -0.000071247 -0.000059051 0.000135006 12 47 0.001582858 -0.001285973 0.000138226 13 47 0.000255497 -0.000308624 -0.001543891 14 47 -0.001259215 0.001203020 0.002519702 15 47 -0.002256155 -0.000423937 -0.000073229 16 47 0.001113010 0.000052888 -0.001634624 17 47 0.000856482 0.000218118 -0.001742291 18 47 -0.000522054 0.000317899 0.002176864 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519702 RMS 0.000836993 Leave Link 716 at Fri Jul 18 01:19:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003868199 RMS 0.000685728 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.20D+00 RLast= 2.43D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00227 0.00230 0.00235 0.00253 0.00603 Eigenvalues --- 0.00923 0.01362 0.01866 0.01976 0.02002 Eigenvalues --- 0.02015 0.02055 0.02073 0.02079 0.02145 Eigenvalues --- 0.02163 0.05933 0.06745 0.08694 0.08782 Eigenvalues --- 0.08984 0.09271 0.09990 0.12324 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16098 0.16975 Eigenvalues --- 0.21998 0.22007 0.23505 0.24807 0.24924 Eigenvalues --- 0.24958 0.30013 0.35407 0.35545 0.35666 Eigenvalues --- 0.35829 0.37588 0.41800 0.42289 0.44565 Eigenvalues --- 0.47146 0.50935 0.521421000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.32253356D-04. Quartic linear search produced a step of 0.43845. Iteration 1 RMS(Cart)= 0.07623697 RMS(Int)= 0.01141669 Iteration 2 RMS(Cart)= 0.01145219 RMS(Int)= 0.00079276 Iteration 3 RMS(Cart)= 0.00015791 RMS(Int)= 0.00077964 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00077964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65074 0.00008 0.00069 0.00061 0.00129 2.65203 R2 2.57812 -0.00041 -0.00436 -0.00356 -0.00792 2.57020 R3 2.05000 0.00008 -0.00008 0.00024 0.00017 2.05016 R4 2.66129 -0.00027 -0.00190 -0.00194 -0.00384 2.65745 R5 2.05063 -0.00007 0.00301 0.00143 0.00444 2.05507 R6 2.65869 0.00049 0.00065 0.00186 0.00251 2.66119 R7 2.05254 -0.00010 0.00248 0.00100 0.00348 2.05602 R8 2.65285 -0.00055 0.00395 0.00060 0.00456 2.65741 R9 2.05067 -0.00008 0.00112 0.00031 0.00143 2.05211 R10 2.57547 0.00052 0.00170 0.00231 0.00401 2.57949 R11 2.05075 -0.00014 0.00334 0.00134 0.00468 2.05542 R12 4.24422 0.00007 0.00005 0.00098 0.00103 4.24525 R13 5.05192 0.00042 0.00963 0.01771 0.02744 5.07936 R14 5.56232 -0.00083 -0.01650 -0.05185 -0.06838 5.49394 R15 9.56276 -0.00135 -0.04116 -0.10031 -0.14145 9.42131 R16 5.21047 0.00039 -0.00215 -0.00300 -0.00519 5.20528 R17 5.26695 -0.00020 -0.01887 -0.03340 -0.05231 5.21464 R18 5.11495 0.00087 0.00354 0.01802 0.02288 5.13783 R19 8.79143 0.00115 0.08397 0.19676 0.27905 9.07049 R20 5.27958 -0.00074 0.00245 -0.00646 -0.00242 5.27716 R21 5.06262 -0.00169 -0.00122 -0.02645 -0.02767 5.03496 A1 2.13169 -0.00009 0.00108 0.00004 0.00112 2.13282 A2 2.11534 -0.00024 0.00113 -0.00150 -0.00038 2.11496 A3 2.03615 0.00033 -0.00221 0.00147 -0.00075 2.03540 A4 2.07707 -0.00010 0.00127 0.00004 0.00130 2.07837 A5 2.08982 -0.00001 0.00000 -0.00019 -0.00020 2.08961 A6 2.11630 0.00011 -0.00125 0.00015 -0.00110 2.11520 A7 2.07495 0.00019 -0.00066 0.00080 0.00013 2.07508 A8 2.10372 -0.00008 -0.00016 -0.00059 -0.00075 2.10297 A9 2.10451 -0.00010 0.00083 -0.00021 0.00062 2.10513 A10 2.07647 -0.00009 -0.00101 -0.00099 -0.00200 2.07447 A11 2.11625 0.00021 0.00011 0.00166 0.00177 2.11802 A12 2.09047 -0.00012 0.00090 -0.00066 0.00023 2.09070 A13 2.13257 -0.00020 -0.00001 -0.00112 -0.00113 2.13144 A14 2.11216 0.00003 -0.00014 -0.00011 -0.00024 2.11191 A15 2.03846 0.00017 0.00015 0.00122 0.00137 2.03983 A16 2.07362 0.00029 -0.00067 0.00124 0.00056 2.07418 A17 2.11442 -0.00070 -0.00129 -0.00458 -0.00588 2.10855 A18 2.09495 0.00041 0.00192 0.00327 0.00519 2.10013 A19 2.82513 0.00006 -0.00046 -0.00268 -0.00325 2.82188 A20 2.43418 -0.00020 0.00017 -0.00031 -0.00020 2.43397 A21 1.96015 -0.00032 -0.00160 -0.00597 -0.00761 1.95254 A22 1.49625 0.00026 0.00243 0.00961 0.01192 1.50817 A23 3.12979 -0.00009 0.00022 -0.00046 -0.00010 3.12969 A24 1.57521 0.00095 -0.00267 0.00808 0.00755 1.58276 A25 1.96237 0.00009 0.00401 0.00514 0.00681 1.96918 A26 1.10049 0.00080 -0.00265 0.00540 0.00532 1.10581 A27 1.58158 0.00004 -0.00176 -0.01025 -0.01417 1.56741 A28 1.64056 -0.00363 -0.00548 -0.02243 -0.03107 1.60949 A29 1.11622 -0.00387 0.01188 -0.01478 0.00028 1.11651 D1 -0.00043 0.00002 -0.00138 0.00087 -0.00051 -0.00094 D2 3.14033 -0.00002 0.00180 -0.00004 0.00176 -3.14109 D3 -3.13867 0.00000 -0.00006 0.00038 0.00032 -3.13835 D4 0.00210 -0.00004 0.00312 -0.00053 0.00259 0.00469 D5 -0.00042 0.00000 0.00005 -0.00025 -0.00020 -0.00062 D6 -3.12057 0.00003 0.00226 0.00350 0.00573 -3.11484 D7 3.13796 0.00002 -0.00121 0.00021 -0.00099 3.13697 D8 0.01781 0.00004 0.00099 0.00396 0.00493 0.02275 D9 0.00011 0.00000 0.00068 0.00022 0.00090 0.00101 D10 3.14127 -0.00005 0.00316 -0.00124 0.00192 -3.14000 D11 -3.14065 0.00004 -0.00255 0.00114 -0.00141 3.14113 D12 0.00051 0.00000 -0.00008 -0.00031 -0.00039 0.00012 D13 0.00102 -0.00004 0.00124 -0.00185 -0.00061 0.00041 D14 3.13984 -0.00002 0.00074 -0.00095 -0.00021 3.13964 D15 -3.14014 0.00000 -0.00123 -0.00040 -0.00163 3.14142 D16 -0.00132 0.00002 -0.00172 0.00051 -0.00122 -0.00254 D17 -0.00194 0.00007 -0.00265 0.00256 -0.00010 -0.00203 D18 3.13806 0.00001 -0.00007 0.00070 0.00062 3.13867 D19 -3.14080 0.00005 -0.00216 0.00167 -0.00050 -3.14130 D20 -0.00081 -0.00001 0.00041 -0.00019 0.00022 -0.00059 D21 0.00162 -0.00005 0.00200 -0.00149 0.00051 0.00213 D22 3.12202 -0.00008 -0.00021 -0.00530 -0.00553 3.11649 D23 -3.13843 0.00001 -0.00048 0.00029 -0.00018 -3.13861 D24 -0.01804 -0.00003 -0.00269 -0.00351 -0.00622 -0.02425 D25 1.56011 0.00006 0.01080 0.02991 0.04067 1.60078 D26 -1.45939 -0.00006 -0.00235 -0.00877 -0.01116 -1.47054 D27 -1.47454 0.00001 -0.00022 -0.00188 -0.00202 -1.47656 D28 -1.55978 0.00008 0.01305 0.03373 0.04674 -1.51304 D29 1.70391 -0.00004 -0.00009 -0.00495 -0.00508 1.69883 D30 1.68875 0.00004 0.00203 0.00194 0.00406 1.69281 D31 -2.83859 -0.00032 0.01550 0.01844 0.03503 -2.80356 D32 -2.40475 0.00011 -0.00936 -0.02844 -0.03869 -2.44344 D33 0.33632 -0.00035 0.01213 0.00882 0.02194 0.35825 D34 0.77016 0.00009 -0.01272 -0.03807 -0.05178 0.71838 D35 2.21166 -0.00035 0.00998 0.00819 0.01852 2.23018 D36 2.53478 0.00027 -0.01681 -0.03561 -0.05277 2.48201 D37 -1.20053 0.00039 0.01183 0.18013 0.19267 -1.00785 D38 -0.86245 0.00043 0.00869 0.16855 0.17691 -0.68555 Item Value Threshold Converged? Maximum Force 0.003868 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.460403 0.001800 NO RMS Displacement 0.081731 0.001200 NO Predicted change in Energy=-4.865918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 01:19:55 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853710 -0.232220 0.265810 2 6 0 0.170171 0.006623 1.467995 3 6 0 0.207822 1.294513 2.031467 4 6 0 0.930531 2.305901 1.369701 5 6 0 1.589591 1.993323 0.167435 6 7 0 1.552863 0.741818 -0.376280 7 1 0 -0.312645 1.504759 2.963480 8 1 0 0.844926 -1.211892 -0.200210 9 1 0 -0.376113 -0.802219 1.947574 10 1 0 0.984723 3.314630 1.768160 11 1 0 2.155438 2.748162 -0.373941 12 47 0 2.587827 0.320900 -2.325229 13 47 0 3.073771 0.091371 -4.958837 14 47 0 5.098279 -0.772082 -3.302587 15 47 0 7.109016 -1.664064 -1.636462 16 47 0 7.838793 -0.958750 -4.158755 17 47 0 10.384055 0.057922 -4.693892 18 47 0 8.965969 -0.718173 -6.811829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403396 0.000000 3 C 2.421906 1.406264 0.000000 4 C 2.768851 2.423734 1.408243 0.000000 5 C 2.346112 2.766439 2.423270 1.406239 0.000000 6 N 1.360090 2.419442 2.812802 2.425305 1.365006 7 H 3.413928 2.171175 1.087997 2.174270 3.416879 8 H 1.084900 2.173241 3.415896 3.853156 3.311056 9 H 2.160022 1.087496 2.178141 3.420769 3.853302 10 H 3.854136 3.420016 2.180317 1.085929 2.161952 11 H 3.314582 3.853576 3.419399 2.176299 1.087682 12 Ag 3.166479 4.509144 5.058967 4.509918 3.163360 13 Ag 5.685975 7.052818 7.650200 7.039034 5.665587 14 Ag 5.571470 6.902976 7.525923 6.976702 5.656802 15 Ag 6.693106 7.783085 8.356635 7.935446 6.862549 16 Ag 8.300362 9.560336 10.081060 9.431111 8.153722 17 Ag 10.747572 11.928743 12.260315 11.453806 10.233322 18 Ag 10.776728 12.101523 12.607931 11.859625 10.510627 6 7 8 9 10 6 N 0.000000 7 H 3.900795 0.000000 8 H 2.085463 4.327713 0.000000 9 H 3.391946 2.521555 2.504345 0.000000 10 H 3.397171 2.527368 4.937957 4.339644 0.000000 11 H 2.094879 4.333113 4.174883 4.939978 2.506004 12 Ag 2.246491 6.146927 3.146881 5.320073 5.318665 13 Ag 4.871967 8.730898 5.413943 7.771661 7.746354 14 Ag 4.839952 8.586368 5.282915 7.585122 7.702924 15 Ag 6.184428 9.288808 6.442523 8.343575 8.595685 16 Ag 7.530734 11.101399 8.040419 10.237013 10.018402 17 Ag 9.853904 13.234352 10.620763 12.673994 11.862196 18 Ag 9.924817 13.659823 10.483730 12.806588 12.392739 11 12 13 14 15 11 H 0.000000 12 Ag 3.144215 0.000000 13 Ag 5.378024 2.687883 0.000000 14 Ag 5.443289 2.907268 2.754514 0.000000 15 Ag 6.752749 4.985542 5.513885 2.759469 0.000000 16 Ag 7.769590 5.707185 4.944524 2.877201 2.718824 17 Ag 9.675200 8.152355 7.315160 5.528477 4.799895 18 Ag 9.992257 7.867016 6.229521 5.222710 5.579194 16 17 18 16 Ag 0.000000 17 Ag 2.792553 0.000000 18 Ag 2.892612 2.664385 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2213470 0.0496612 0.0433844 Leave Link 202 at Fri Jul 18 01:20:06 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1656.1417918723 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 01:20:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4202 LenP2D= 16998. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1152 NPtTot= 220336 NUsed= 228473 NTot= 228505 NSgBfM= 226 226 226 226. Leave Link 302 at Fri Jul 18 01:20:32 2008, MaxMem= 1009254400 cpu: 17.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 01:20:43 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10290.5494927712 Leave Link 401 at Fri Jul 18 01:21:01 2008, MaxMem= 1009254400 cpu: 31.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228472 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850908. IEnd= 436436 IEndB= 436436 NGot=1009254400 MDV= 643618741 LenX= 643618741 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67101928770 DIIS: error= 1.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67101928770 IErMin= 1 ErrMin= 1.90D-03 ErrMax= 1.90D-03 EMaxC= 1.00D-01 BMatC= 8.35D-04 BMatP= 8.35D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.149 Goal= None Shift= 0.000 GapD= 0.149 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.78D-04 MaxDP=1.81D-02 OVMax= 1.75D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.67381582400 Delta-E= -0.002796536305 Rises=F Damp=F DIIS: error= 3.61D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67381582400 IErMin= 2 ErrMin= 3.61D-04 ErrMax= 3.61D-04 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 8.35D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 Coeff-Com: -0.230D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.230D-02 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=3.02D-03 DE=-2.80D-03 OVMax= 4.84D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67381150074 Delta-E= 0.000004323258 Rises=F Damp=F DIIS: error= 6.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.67381582400 IErMin= 2 ErrMin= 3.61D-04 ErrMax= 6.11D-04 EMaxC= 1.00D-01 BMatC= 5.93D-05 BMatP= 3.31D-05 IDIUse=3 WtCom= 2.88D-01 WtEn= 7.12D-01 Coeff-Com: -0.369D-01 0.602D+00 0.435D+00 Coeff-En: 0.000D+00 0.519D+00 0.481D+00 Coeff: -0.106D-01 0.543D+00 0.468D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.22D-05 MaxDP=2.13D-03 DE= 4.32D-06 OVMax= 3.19D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67387563397 Delta-E= -0.000064133226 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67387563397 IErMin= 4 ErrMin= 2.50D-04 ErrMax= 2.50D-04 EMaxC= 1.00D-01 BMatC= 6.40D-06 BMatP= 3.31D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.50D-03 Coeff-Com: -0.193D-01 0.241D+00 0.293D+00 0.485D+00 Coeff-En: 0.000D+00 0.000D+00 0.696D-01 0.930D+00 Coeff: -0.193D-01 0.240D+00 0.293D+00 0.486D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=6.16D-04 DE=-6.41D-05 OVMax= 9.50D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67388286191 Delta-E= -0.000007227941 Rises=F Damp=F DIIS: error= 8.35D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67388286191 IErMin= 5 ErrMin= 8.35D-05 ErrMax= 8.35D-05 EMaxC= 1.00D-01 BMatC= 4.60D-07 BMatP= 6.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-02 0.456D-01 0.105D+00 0.288D+00 0.567D+00 Coeff: -0.553D-02 0.456D-01 0.105D+00 0.288D+00 0.567D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=2.21D-04 DE=-7.23D-06 OVMax= 2.29D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.67388329646 Delta-E= -0.000000434549 Rises=F Damp=F DIIS: error= 3.14D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67388329646 IErMin= 6 ErrMin= 3.14D-05 ErrMax= 3.14D-05 EMaxC= 1.00D-01 BMatC= 7.58D-08 BMatP= 4.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.690D-03-0.593D-02 0.234D-01 0.110D+00 0.350D+00 0.524D+00 Coeff: -0.690D-03-0.593D-02 0.234D-01 0.110D+00 0.350D+00 0.524D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=6.46D-05 DE=-4.35D-07 OVMax= 1.00D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.67388338003 Delta-E= -0.000000083569 Rises=F Damp=F DIIS: error= 6.97D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67388338003 IErMin= 7 ErrMin= 6.97D-06 ErrMax= 6.97D-06 EMaxC= 1.00D-01 BMatC= 6.33D-09 BMatP= 7.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-03-0.843D-02-0.761D-03 0.227D-01 0.119D+00 0.286D+00 Coeff-Com: 0.582D+00 Coeff: 0.285D-03-0.843D-02-0.761D-03 0.227D-01 0.119D+00 0.286D+00 Coeff: 0.582D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.87D-07 MaxDP=1.57D-05 DE=-8.36D-08 OVMax= 3.60D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.67388338785 Delta-E= -0.000000007817 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67388338785 IErMin= 8 ErrMin= 2.15D-06 ErrMax= 2.15D-06 EMaxC= 1.00D-01 BMatC= 3.92D-10 BMatP= 6.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-03-0.372D-02-0.205D-02 0.385D-02 0.342D-01 0.103D+00 Coeff-Com: 0.285D+00 0.579D+00 Coeff: 0.177D-03-0.372D-02-0.205D-02 0.385D-02 0.342D-01 0.103D+00 Coeff: 0.285D+00 0.579D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=4.70D-06 DE=-7.82D-09 OVMax= 9.56D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67388338832 Delta-E= -0.000000000478 Rises=F Damp=F DIIS: error= 7.92D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67388338832 IErMin= 9 ErrMin= 7.92D-07 ErrMax= 7.92D-07 EMaxC= 1.00D-01 BMatC= 5.84D-11 BMatP= 3.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-04-0.812D-03-0.993D-03-0.110D-02 0.109D-02 0.133D-01 Coeff-Com: 0.697D-01 0.315D+00 0.603D+00 Coeff: 0.568D-04-0.812D-03-0.993D-03-0.110D-02 0.109D-02 0.133D-01 Coeff: 0.697D-01 0.315D+00 0.603D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=7.43D-08 MaxDP=2.61D-06 DE=-4.78D-10 OVMax= 4.31D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67388338840 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67388338840 IErMin=10 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 4.40D-12 BMatP= 5.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-04-0.842D-04-0.313D-03-0.857D-03-0.220D-02-0.169D-02 Coeff-Com: 0.985D-02 0.101D+00 0.298D+00 0.596D+00 Coeff: 0.124D-04-0.842D-04-0.313D-03-0.857D-03-0.220D-02-0.169D-02 Coeff: 0.985D-02 0.101D+00 0.298D+00 0.596D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=7.30D-07 DE=-7.87D-11 OVMax= 1.66D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.67388338842 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 4.28D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.67388338842 IErMin=11 ErrMin= 4.28D-08 ErrMax= 4.28D-08 EMaxC= 1.00D-01 BMatC= 3.73D-13 BMatP= 4.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-06 0.416D-04-0.517D-04-0.286D-03-0.109D-02-0.215D-02 Coeff-Com: -0.203D-02 0.177D-01 0.793D-01 0.279D+00 0.630D+00 Coeff: 0.432D-06 0.416D-04-0.517D-04-0.286D-03-0.109D-02-0.215D-02 Coeff: -0.203D-02 0.177D-01 0.793D-01 0.279D+00 0.630D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.21D-09 MaxDP=1.55D-07 DE=-1.36D-11 OVMax= 3.37D-07 SCF Done: E(RB+HF-LYP) = -1268.67388339 A.U. after 11 cycles Convg = 0.6208D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246902921477D+02 PE=-6.062357619081D+03 EE= 2.512851651673D+03 Leave Link 502 at Fri Jul 18 01:22:56 2008, MaxMem= 1009254400 cpu: 412.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4202 LenP2D= 16998. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 01:23:14 2008, MaxMem= 1009254400 cpu: 28.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 01:23:25 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 01:24:20 2008, MaxMem= 1009254400 cpu: 177.4 (Enter /share/apps//g03/l716.exe) Dipole = 9.79202139D+00 2.20509188D-01-4.86803797D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001185132 -0.002063173 0.000525989 2 6 -0.000952764 -0.002504595 0.000824230 3 6 -0.000184191 0.001228777 0.001229235 4 6 0.001023198 -0.000465214 -0.002132457 5 6 -0.000108904 0.001341162 0.001207849 6 7 0.001284726 0.003543205 -0.000365755 7 1 0.000621234 -0.000092219 -0.001230575 8 1 -0.000249010 -0.000288018 0.000438192 9 1 0.000787624 0.001175452 -0.000941532 10 1 0.000030220 -0.000570630 -0.000337002 11 1 -0.000961773 -0.001398529 0.000890880 12 47 0.001093460 -0.000620269 -0.000637497 13 47 -0.000228435 -0.000200282 -0.000499585 14 47 -0.001343690 0.001361858 0.001316649 15 47 -0.000505551 -0.000726720 0.000008301 16 47 0.000017244 -0.000124620 -0.000868008 17 47 0.001616606 0.000659831 -0.000691024 18 47 -0.000754862 -0.000256016 0.001262111 ------------------------------------------------------------------- Cartesian Forces: Max 0.003543205 RMS 0.001093335 Leave Link 716 at Fri Jul 18 01:24:31 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003567523 RMS 0.000823149 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.27D+00 RLast= 4.37D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00194 0.00230 0.00233 0.00238 0.00557 Eigenvalues --- 0.00655 0.01364 0.01919 0.01976 0.02002 Eigenvalues --- 0.02015 0.02055 0.02073 0.02080 0.02145 Eigenvalues --- 0.02164 0.05341 0.06849 0.08568 0.08729 Eigenvalues --- 0.09238 0.09278 0.09990 0.11607 0.15999 Eigenvalues --- 0.16000 0.16000 0.16015 0.16103 0.16964 Eigenvalues --- 0.22002 0.22008 0.23507 0.24748 0.24971 Eigenvalues --- 0.24996 0.28102 0.35408 0.35545 0.35664 Eigenvalues --- 0.35830 0.37385 0.41796 0.42717 0.44572 Eigenvalues --- 0.47074 0.50941 0.553361000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.89394043D-04. Quartic linear search produced a step of 0.71449. Iteration 1 RMS(Cart)= 0.06947418 RMS(Int)= 0.01265848 Iteration 2 RMS(Cart)= 0.01675729 RMS(Int)= 0.00135138 Iteration 3 RMS(Cart)= 0.00042607 RMS(Int)= 0.00132067 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00132067 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00132067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65203 -0.00028 0.00092 0.00006 0.00098 2.65302 R2 2.57020 0.00288 -0.00566 0.00719 0.00153 2.57173 R3 2.05016 0.00007 0.00012 0.00021 0.00032 2.05049 R4 2.65745 0.00097 -0.00274 0.00288 0.00013 2.65759 R5 2.05507 -0.00169 0.00317 -0.00579 -0.00263 2.05244 R6 2.66119 -0.00008 0.00179 -0.00073 0.00107 2.66226 R7 2.05602 -0.00137 0.00248 -0.00466 -0.00218 2.05384 R8 2.65741 -0.00283 0.00326 -0.00790 -0.00465 2.65276 R9 2.05211 -0.00065 0.00102 -0.00222 -0.00119 2.05092 R10 2.57949 -0.00105 0.00287 -0.00273 0.00013 2.57962 R11 2.05542 -0.00191 0.00334 -0.00652 -0.00318 2.05224 R12 4.24525 0.00002 0.00074 0.00010 0.00083 4.24609 R13 5.07936 -0.00035 0.01961 -0.00080 0.01901 5.09837 R14 5.49394 -0.00078 -0.04886 -0.03045 -0.07938 5.41456 R15 9.42131 -0.00049 -0.10107 -0.03725 -0.13828 9.28303 R16 5.20528 0.00047 -0.00371 0.00291 -0.00088 5.20439 R17 5.21464 0.00069 -0.03738 0.00055 -0.03693 5.17771 R18 5.13783 0.00027 0.01635 0.00728 0.02601 5.16384 R19 9.07049 0.00058 0.19938 0.11327 0.30959 9.38008 R20 5.27716 0.00010 -0.00173 0.00946 0.01082 5.28798 R21 5.03496 -0.00053 -0.01977 -0.00392 -0.02368 5.01127 A1 2.13282 -0.00070 0.00080 -0.00206 -0.00126 2.13156 A2 2.11496 -0.00024 -0.00027 -0.00334 -0.00361 2.11135 A3 2.03540 0.00094 -0.00054 0.00541 0.00487 2.04027 A4 2.07837 -0.00072 0.00093 -0.00251 -0.00157 2.07680 A5 2.08961 0.00019 -0.00015 0.00001 -0.00014 2.08947 A6 2.11520 0.00053 -0.00079 0.00250 0.00171 2.11691 A7 2.07508 0.00032 0.00010 0.00121 0.00130 2.07639 A8 2.10297 0.00002 -0.00054 0.00084 0.00030 2.10327 A9 2.10513 -0.00033 0.00044 -0.00205 -0.00160 2.10352 A10 2.07447 0.00065 -0.00143 0.00203 0.00060 2.07506 A11 2.11802 -0.00019 0.00126 -0.00022 0.00104 2.11906 A12 2.09070 -0.00046 0.00017 -0.00180 -0.00164 2.08906 A13 2.13144 0.00019 -0.00081 -0.00004 -0.00085 2.13060 A14 2.11191 0.00001 -0.00017 0.00121 0.00103 2.11295 A15 2.03983 -0.00020 0.00098 -0.00117 -0.00019 2.03964 A16 2.07418 0.00027 0.00040 0.00138 0.00178 2.07596 A17 2.10855 -0.00015 -0.00420 -0.00107 -0.00528 2.10327 A18 2.10013 -0.00012 0.00370 -0.00032 0.00338 2.10351 A19 2.82188 -0.00006 -0.00233 -0.00310 -0.00556 2.81631 A20 2.43397 -0.00017 -0.00014 -0.00116 -0.00138 2.43259 A21 1.95254 -0.00032 -0.00544 -0.00476 -0.01025 1.94229 A22 1.50817 0.00037 0.00851 0.00790 0.01626 1.52443 A23 3.12969 -0.00068 -0.00007 -0.00472 -0.00456 3.12513 A24 1.58276 0.00047 0.00539 0.00041 0.01034 1.59310 A25 1.96918 0.00052 0.00486 0.00948 0.00912 1.97830 A26 1.10581 0.00033 0.00380 -0.00056 0.00831 1.11412 A27 1.56741 0.00026 -0.01012 -0.00368 -0.01794 1.54947 A28 1.60949 -0.00357 -0.02220 -0.02888 -0.05449 1.55500 A29 1.11651 -0.00351 0.00020 -0.00336 0.00028 1.11679 D1 -0.00094 0.00005 -0.00036 0.00266 0.00229 0.00135 D2 -3.14109 -0.00005 0.00126 -0.00270 -0.00144 3.14066 D3 -3.13835 0.00000 0.00023 0.00015 0.00037 -3.13798 D4 0.00469 -0.00010 0.00185 -0.00521 -0.00336 0.00133 D5 -0.00062 0.00000 -0.00014 0.00026 0.00012 -0.00050 D6 -3.11484 0.00000 0.00409 0.00067 0.00474 -3.11010 D7 3.13697 0.00005 -0.00071 0.00265 0.00195 3.13892 D8 0.02275 0.00004 0.00353 0.00307 0.00658 0.02933 D9 0.00101 -0.00004 0.00064 -0.00248 -0.00183 -0.00082 D10 -3.14000 -0.00010 0.00137 -0.00538 -0.00401 3.13918 D11 3.14113 0.00007 -0.00100 0.00296 0.00196 -3.14010 D12 0.00012 0.00000 -0.00028 0.00006 -0.00022 -0.00010 D13 0.00041 -0.00003 -0.00044 -0.00045 -0.00088 -0.00047 D14 3.13964 -0.00002 -0.00015 -0.00053 -0.00068 3.13895 D15 3.14142 0.00004 -0.00116 0.00246 0.00130 -3.14047 D16 -0.00254 0.00005 -0.00087 0.00237 0.00150 -0.00105 D17 -0.00203 0.00008 -0.00007 0.00348 0.00340 0.00137 D18 3.13867 0.00001 0.00044 0.00037 0.00080 3.13948 D19 -3.14130 0.00007 -0.00036 0.00356 0.00320 -3.13810 D20 -0.00059 0.00000 0.00015 0.00046 0.00061 0.00001 D21 0.00213 -0.00007 0.00036 -0.00338 -0.00301 -0.00088 D22 3.11649 -0.00007 -0.00395 -0.00380 -0.00778 3.10871 D23 -3.13861 0.00000 -0.00013 -0.00040 -0.00052 -3.13914 D24 -0.02425 0.00000 -0.00444 -0.00082 -0.00529 -0.02954 D25 1.60078 0.00001 0.02905 0.01846 0.04744 1.64821 D26 -1.47054 -0.00018 -0.00797 0.01249 0.00446 -1.46608 D27 -1.47656 0.00025 -0.00144 0.01616 0.01486 -1.46170 D28 -1.51304 0.00000 0.03339 0.01885 0.05216 -1.46088 D29 1.69883 -0.00018 -0.00363 0.01288 0.00918 1.70801 D30 1.69281 0.00024 0.00290 0.01655 0.01959 1.71240 D31 -2.80356 -0.00007 0.02503 0.00332 0.03025 -2.77331 D32 -2.44344 -0.00018 -0.02764 -0.03641 -0.06557 -2.50901 D33 0.35825 0.00001 0.01567 0.00277 0.02016 0.37841 D34 0.71838 -0.00010 -0.03700 -0.03696 -0.07566 0.64272 D35 2.23018 -0.00002 0.01324 0.00502 0.01861 2.24879 D36 2.48201 -0.00003 -0.03770 -0.03234 -0.07039 2.41163 D37 -1.00785 0.00020 0.13766 0.01394 0.15289 -0.85497 D38 -0.68555 -0.00009 0.12640 -0.00194 0.12355 -0.56200 Item Value Threshold Converged? Maximum Force 0.003568 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.367849 0.001800 NO RMS Displacement 0.077535 0.001200 NO Predicted change in Energy=-2.718289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 01:24:42 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881918 -0.240816 0.261721 2 6 0 0.183238 -0.009074 1.457180 3 6 0 0.195101 1.282148 2.014295 4 6 0 0.908724 2.302861 1.355792 5 6 0 1.585558 1.997270 0.164532 6 7 0 1.572318 0.743670 -0.375602 7 1 0 -0.339235 1.489585 2.937707 8 1 0 0.891523 -1.223692 -0.197892 9 1 0 -0.355693 -0.823539 1.932392 10 1 0 0.942461 3.313797 1.749166 11 1 0 2.144814 2.757322 -0.373011 12 47 0 2.621710 0.326977 -2.318242 13 47 0 3.125902 0.135552 -4.961733 14 47 0 5.110098 -0.734879 -3.261706 15 47 0 7.059973 -1.637962 -1.561818 16 47 0 7.890587 -0.872025 -4.049881 17 47 0 10.468421 -0.116890 -4.834032 18 47 0 8.771311 -0.669785 -6.795268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403916 0.000000 3 C 2.421292 1.406333 0.000000 4 C 2.769116 2.425212 1.408807 0.000000 5 C 2.348103 2.768187 2.422065 1.403778 0.000000 6 N 1.360899 2.419764 2.810391 2.422635 1.365076 7 H 3.412683 2.170465 1.086846 2.172849 3.413660 8 H 1.085072 2.171687 3.414383 3.853674 3.314760 9 H 2.159257 1.086107 2.178073 3.421344 3.853668 10 H 3.853756 3.420986 2.180926 1.085299 2.158213 11 H 3.314608 3.853612 3.417126 2.173296 1.086000 12 Ag 3.163143 4.506982 5.056843 4.509653 3.166647 13 Ag 5.697507 7.062763 7.653055 7.037346 5.667208 14 Ag 5.525952 6.860657 7.487442 6.942672 5.623711 15 Ag 6.591333 7.684862 8.272974 7.866410 6.794440 16 Ag 8.252864 9.511867 10.031709 9.383369 8.108484 17 Ag 10.857398 12.057195 12.425699 11.642892 10.409637 18 Ag 10.593754 11.928723 12.448688 11.708830 10.353117 6 7 8 9 10 6 N 0.000000 7 H 3.897235 0.000000 8 H 2.089396 4.325346 0.000000 9 H 3.391196 2.522196 2.500756 0.000000 10 H 3.393658 2.526484 4.937857 4.340084 0.000000 11 H 2.093455 4.328799 4.177305 4.938622 2.501790 12 Ag 2.246933 6.143602 3.145474 5.315686 5.318344 13 Ag 4.880167 8.731651 5.434535 7.782694 7.739821 14 Ag 4.799124 8.548461 5.236628 7.540649 7.672667 15 Ag 6.098658 9.207364 6.331010 8.238015 8.538530 16 Ag 7.485406 11.051405 7.996773 10.187791 9.971284 17 Ag 9.987933 13.408434 10.697466 12.784573 12.076921 18 Ag 9.748613 13.505396 10.291902 12.629248 12.254272 11 12 13 14 15 11 H 0.000000 12 Ag 3.149275 0.000000 13 Ag 5.375182 2.697943 0.000000 14 Ag 5.415989 2.865264 2.754047 0.000000 15 Ag 6.700043 4.912366 5.493786 2.739925 0.000000 16 Ag 7.726930 5.674261 4.954685 2.893294 2.732587 17 Ag 9.871385 8.252096 7.347967 5.618340 4.963724 18 Ag 9.843827 7.671694 5.990081 5.088691 5.590621 16 17 18 16 Ag 0.000000 17 Ag 2.798276 0.000000 18 Ag 2.890281 2.651852 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2234318 0.0502303 0.0434930 Leave Link 202 at Fri Jul 18 01:24:53 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1659.5964719103 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 01:25:04 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4203 LenP2D= 17023. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1152 NPtTot= 220336 NUsed= 228473 NTot= 228505 NSgBfM= 226 226 226 226. Leave Link 302 at Fri Jul 18 01:25:19 2008, MaxMem= 1009254400 cpu: 17.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 01:25:30 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10286.5408121763 Leave Link 401 at Fri Jul 18 01:25:49 2008, MaxMem= 1009254400 cpu: 31.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228472 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850908. IEnd= 436436 IEndB= 436436 NGot=1009254400 MDV= 643618741 LenX= 643618741 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67120567516 DIIS: error= 1.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67120567516 IErMin= 1 ErrMin= 1.53D-03 ErrMax= 1.53D-03 EMaxC= 1.00D-01 BMatC= 8.85D-04 BMatP= 8.85D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.170 Goal= None Shift= 0.000 GapD= 0.170 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.38D-04 MaxDP=2.07D-02 OVMax= 1.89D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.67410929550 Delta-E= -0.002903620341 Rises=F Damp=F DIIS: error= 2.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67410929550 IErMin= 2 ErrMin= 2.33D-04 ErrMax= 2.33D-04 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 8.85D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 Coeff-Com: -0.309D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.308D-01 0.103D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=3.57D-03 DE=-2.90D-03 OVMax= 6.63D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67412350994 Delta-E= -0.000014214441 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67412350994 IErMin= 2 ErrMin= 2.33D-04 ErrMax= 2.44D-04 EMaxC= 1.00D-01 BMatC= 3.34D-05 BMatP= 2.39D-05 IDIUse=3 WtCom= 3.90D-01 WtEn= 6.10D-01 Coeff-Com: -0.389D-01 0.581D+00 0.458D+00 Coeff-En: 0.000D+00 0.408D+00 0.592D+00 Coeff: -0.152D-01 0.475D+00 0.540D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.80D-05 MaxDP=2.97D-03 DE=-1.42D-05 OVMax= 4.25D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67416534227 Delta-E= -0.000041832334 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67416534227 IErMin= 4 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 6.38D-06 BMatP= 2.39D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.167D-01 0.189D+00 0.330D+00 0.497D+00 Coeff-En: 0.000D+00 0.000D+00 0.137D+00 0.863D+00 Coeff: -0.167D-01 0.189D+00 0.330D+00 0.498D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=7.62D-04 DE=-4.18D-05 OVMax= 1.14D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.67417363459 Delta-E= -0.000008292315 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67417363459 IErMin= 5 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 6.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-02 0.758D-02 0.954D-01 0.227D+00 0.673D+00 Coeff: -0.239D-02 0.758D-02 0.954D-01 0.227D+00 0.673D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=7.72D-05 DE=-8.29D-06 OVMax= 1.05D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.67417379794 Delta-E= -0.000000163354 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67417379794 IErMin= 6 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 2.19D-08 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-03-0.115D-01 0.201D-01 0.708D-01 0.346D+00 0.575D+00 Coeff: 0.140D-03-0.115D-01 0.201D-01 0.708D-01 0.346D+00 0.575D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=4.27D-05 DE=-1.63D-07 OVMax= 5.97D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67417382200 Delta-E= -0.000000024054 Rises=F Damp=F DIIS: error= 9.57D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67417382200 IErMin= 7 ErrMin= 9.57D-06 ErrMax= 9.57D-06 EMaxC= 1.00D-01 BMatC= 4.94D-09 BMatP= 2.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-03-0.817D-02 0.194D-02 0.208D-01 0.147D+00 0.369D+00 Coeff-Com: 0.469D+00 Coeff: 0.342D-03-0.817D-02 0.194D-02 0.208D-01 0.147D+00 0.369D+00 Coeff: 0.469D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=2.08D-05 DE=-2.41D-08 OVMax= 2.48D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.67417382713 Delta-E= -0.000000005135 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67417382713 IErMin= 8 ErrMin= 2.10D-06 ErrMax= 2.10D-06 EMaxC= 1.00D-01 BMatC= 3.74D-10 BMatP= 4.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-03-0.302D-02-0.145D-02 0.307D-02 0.349D-01 0.129D+00 Coeff-Com: 0.266D+00 0.571D+00 Coeff: 0.165D-03-0.302D-02-0.145D-02 0.307D-02 0.349D-01 0.129D+00 Coeff: 0.266D+00 0.571D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=5.22D-06 DE=-5.13D-09 OVMax= 1.30D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.67417382762 Delta-E= -0.000000000492 Rises=F Damp=F DIIS: error= 5.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67417382762 IErMin= 9 ErrMin= 5.04D-07 ErrMax= 5.04D-07 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 3.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.507D-04-0.688D-03-0.102D-02-0.881D-03 0.144D-02 0.254D-01 Coeff-Com: 0.874D-01 0.325D+00 0.563D+00 Coeff: 0.507D-04-0.688D-03-0.102D-02-0.881D-03 0.144D-02 0.254D-01 Coeff: 0.874D-01 0.325D+00 0.563D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.98D-08 MaxDP=1.38D-06 DE=-4.92D-10 OVMax= 2.93D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67417382769 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67417382769 IErMin=10 ErrMin= 2.44D-07 ErrMax= 2.44D-07 EMaxC= 1.00D-01 BMatC= 4.50D-12 BMatP= 4.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-04-0.564D-04-0.411D-03-0.861D-03-0.255D-02 0.117D-02 Coeff-Com: 0.198D-01 0.120D+00 0.308D+00 0.555D+00 Coeff: 0.103D-04-0.564D-04-0.411D-03-0.861D-03-0.255D-02 0.117D-02 Coeff: 0.198D-01 0.120D+00 0.308D+00 0.555D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=6.29D-07 DE=-6.50D-11 OVMax= 1.49D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.67417382767 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 6.86D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.67417382769 IErMin=11 ErrMin= 6.86D-08 ErrMax= 6.86D-08 EMaxC= 1.00D-01 BMatC= 3.82D-13 BMatP= 4.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-06 0.551D-04-0.955D-04-0.338D-03-0.159D-02-0.262D-02 Coeff-Com: -0.438D-04 0.244D-01 0.925D-01 0.278D+00 0.610D+00 Coeff: -0.606D-06 0.551D-04-0.955D-04-0.338D-03-0.159D-02-0.262D-02 Coeff: -0.438D-04 0.244D-01 0.925D-01 0.278D+00 0.610D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.14D-09 MaxDP=1.76D-07 DE= 1.73D-11 OVMax= 3.63D-07 SCF Done: E(RB+HF-LYP) = -1268.67417383 A.U. after 11 cycles Convg = 0.6138D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246951496029D+02 PE=-6.069234316343D+03 EE= 2.516268521002D+03 Leave Link 502 at Fri Jul 18 01:27:44 2008, MaxMem= 1009254400 cpu: 413.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4203 LenP2D= 17023. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 01:28:02 2008, MaxMem= 1009254400 cpu: 29.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 01:28:13 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 01:29:08 2008, MaxMem= 1009254400 cpu: 178.1 (Enter /share/apps//g03/l716.exe) Dipole = 9.76610813D+00 1.82278391D-01-4.93394530D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001034862 -0.001210741 0.001171494 2 6 -0.000286237 -0.001301113 -0.000122189 3 6 -0.000020883 0.001361850 0.000667441 4 6 0.000264502 -0.000648409 -0.000627160 5 6 -0.000242450 -0.000215607 0.000113816 6 7 0.001066932 0.002073271 -0.000649392 7 1 0.000283623 -0.000040553 -0.000473947 8 1 0.000025295 0.000073065 -0.000016636 9 1 0.000360472 0.000534952 -0.000364922 10 1 -0.000065165 -0.000244724 0.000071089 11 1 -0.000332043 -0.000639227 0.000293120 12 47 0.000105008 0.000099909 -0.000811652 13 47 -0.000510571 -0.000170775 0.000169023 14 47 -0.000353405 0.001273501 -0.000085300 15 47 0.000916091 -0.000673131 -0.000131114 16 47 -0.001074727 -0.000642399 -0.000064198 17 47 0.002357536 0.000847550 0.000359962 18 47 -0.001459115 -0.000477418 0.000500566 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357536 RMS 0.000758204 Leave Link 716 at Fri Jul 18 01:29:19 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003766660 RMS 0.000695518 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.07D+00 RLast= 4.36D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00184 0.00231 0.00231 0.00235 0.00475 Eigenvalues --- 0.00729 0.01366 0.01976 0.01984 0.02003 Eigenvalues --- 0.02018 0.02055 0.02076 0.02081 0.02149 Eigenvalues --- 0.02164 0.04488 0.06821 0.08410 0.08661 Eigenvalues --- 0.09226 0.09589 0.09991 0.10731 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16175 0.16873 Eigenvalues --- 0.22002 0.22028 0.23629 0.24494 0.24994 Eigenvalues --- 0.25279 0.26190 0.35410 0.35546 0.35662 Eigenvalues --- 0.35829 0.36796 0.41778 0.42107 0.44672 Eigenvalues --- 0.46692 0.50682 0.523211000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.40564624D-04. Quartic linear search produced a step of 0.13265. Iteration 1 RMS(Cart)= 0.04815816 RMS(Int)= 0.00130822 Iteration 2 RMS(Cart)= 0.00228968 RMS(Int)= 0.00018636 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00018606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65302 -0.00028 0.00013 -0.00011 0.00002 2.65303 R2 2.57173 0.00174 0.00020 0.00271 0.00292 2.57464 R3 2.05049 -0.00006 0.00004 -0.00019 -0.00015 2.05034 R4 2.65759 0.00074 0.00002 0.00141 0.00142 2.65901 R5 2.05244 -0.00074 -0.00035 -0.00164 -0.00199 2.05046 R6 2.66226 -0.00059 0.00014 -0.00133 -0.00119 2.66107 R7 2.05384 -0.00055 -0.00029 -0.00116 -0.00145 2.05239 R8 2.65276 -0.00078 -0.00062 -0.00133 -0.00195 2.65081 R9 2.05092 -0.00020 -0.00016 -0.00040 -0.00056 2.05036 R10 2.57962 -0.00110 0.00002 -0.00189 -0.00187 2.57775 R11 2.05224 -0.00076 -0.00042 -0.00164 -0.00206 2.05019 R12 4.24609 -0.00001 0.00011 -0.00005 0.00006 4.24615 R13 5.09837 -0.00060 0.00252 -0.00466 -0.00215 5.09622 R14 5.41456 -0.00017 -0.01053 -0.01314 -0.02346 5.39110 R15 9.28303 0.00020 -0.01834 -0.00882 -0.02733 9.25569 R16 5.20439 0.00041 -0.00012 0.00533 0.00520 5.20959 R17 5.17771 0.00106 -0.00490 0.00938 0.00458 5.18229 R18 5.16384 -0.00060 0.00345 -0.00434 -0.00060 5.16324 R19 9.38008 -0.00014 0.04107 0.04144 0.08213 9.46221 R20 5.28798 0.00066 0.00143 0.01636 0.01818 5.30616 R21 5.01127 0.00066 -0.00314 0.00600 0.00286 5.01413 A1 2.13156 -0.00018 -0.00017 0.00006 -0.00010 2.13146 A2 2.11135 0.00014 -0.00048 0.00045 -0.00003 2.11132 A3 2.04027 0.00004 0.00065 -0.00052 0.00013 2.04040 A4 2.07680 -0.00025 -0.00021 -0.00035 -0.00055 2.07625 A5 2.08947 0.00009 -0.00002 0.00004 0.00002 2.08950 A6 2.11691 0.00016 0.00023 0.00030 0.00053 2.11744 A7 2.07639 -0.00009 0.00017 -0.00066 -0.00049 2.07590 A8 2.10327 0.00012 0.00004 0.00082 0.00086 2.10413 A9 2.10352 -0.00003 -0.00021 -0.00015 -0.00036 2.10316 A10 2.07506 0.00042 0.00008 0.00111 0.00119 2.07625 A11 2.11906 -0.00037 0.00014 -0.00167 -0.00153 2.11753 A12 2.08906 -0.00006 -0.00022 0.00056 0.00034 2.08940 A13 2.13060 0.00030 -0.00011 0.00079 0.00067 2.13127 A14 2.11295 0.00000 0.00014 0.00073 0.00087 2.11382 A15 2.03964 -0.00030 -0.00002 -0.00151 -0.00154 2.03810 A16 2.07596 -0.00021 0.00024 -0.00095 -0.00071 2.07525 A17 2.10327 0.00031 -0.00070 0.00043 -0.00027 2.10300 A18 2.10351 -0.00010 0.00045 0.00052 0.00097 2.10447 A19 2.81631 -0.00001 -0.00074 -0.00178 -0.00254 2.81377 A20 2.43259 -0.00016 -0.00018 -0.00139 -0.00155 2.43105 A21 1.94229 -0.00033 -0.00136 -0.00356 -0.00497 1.93732 A22 1.52443 0.00033 0.00216 0.00532 0.00753 1.53196 A23 3.12513 -0.00136 -0.00060 -0.00618 -0.00676 3.11837 A24 1.59310 0.00010 0.00137 0.00678 0.00850 1.60161 A25 1.97830 -0.00011 0.00121 0.00318 0.00337 1.98166 A26 1.11412 -0.00027 0.00110 -0.00272 -0.00073 1.11340 A27 1.54947 -0.00046 -0.00238 -0.01106 -0.01362 1.53585 A28 1.55500 -0.00364 -0.00723 -0.02107 -0.02860 1.52640 A29 1.11679 -0.00377 0.00004 -0.01506 -0.01472 1.10206 D1 0.00135 -0.00002 0.00030 -0.00158 -0.00128 0.00007 D2 3.14066 -0.00002 -0.00019 -0.00058 -0.00077 3.13989 D3 -3.13798 -0.00001 0.00005 -0.00064 -0.00059 -3.13857 D4 0.00133 -0.00001 -0.00045 0.00037 -0.00008 0.00125 D5 -0.00050 0.00001 0.00002 0.00082 0.00084 0.00034 D6 -3.11010 -0.00001 0.00063 0.00061 0.00124 -3.10886 D7 3.13892 0.00000 0.00026 -0.00009 0.00017 3.13910 D8 0.02933 -0.00002 0.00087 -0.00030 0.00057 0.02990 D9 -0.00082 0.00001 -0.00024 0.00040 0.00015 -0.00067 D10 3.13918 0.00001 -0.00053 0.00119 0.00066 3.13983 D11 -3.14010 0.00000 0.00026 -0.00062 -0.00036 -3.14046 D12 -0.00010 0.00000 -0.00003 0.00017 0.00014 0.00004 D13 -0.00047 0.00002 -0.00012 0.00144 0.00133 0.00085 D14 3.13895 0.00002 -0.00009 0.00122 0.00113 3.14009 D15 -3.14047 0.00002 0.00017 0.00065 0.00082 -3.13965 D16 -0.00105 0.00002 0.00020 0.00043 0.00063 -0.00042 D17 0.00137 -0.00003 0.00045 -0.00227 -0.00182 -0.00046 D18 3.13948 0.00001 0.00011 0.00056 0.00066 3.14014 D19 -3.13810 -0.00003 0.00042 -0.00205 -0.00163 -3.13973 D20 0.00001 0.00001 0.00008 0.00078 0.00086 0.00087 D21 -0.00088 0.00002 -0.00040 0.00114 0.00074 -0.00015 D22 3.10871 0.00004 -0.00103 0.00135 0.00032 3.10902 D23 -3.13914 -0.00002 -0.00007 -0.00158 -0.00165 -3.14079 D24 -0.02954 0.00000 -0.00070 -0.00137 -0.00207 -0.03161 D25 1.64821 -0.00006 0.00629 0.00173 0.00802 1.65623 D26 -1.46608 -0.00039 0.00059 -0.00007 0.00052 -1.46556 D27 -1.46170 0.00045 0.00197 0.00373 0.00570 -1.45599 D28 -1.46088 -0.00008 0.00692 0.00154 0.00845 -1.45242 D29 1.70801 -0.00041 0.00122 -0.00026 0.00096 1.70897 D30 1.71240 0.00044 0.00260 0.00355 0.00614 1.71854 D31 -2.77331 -0.00052 0.00401 -0.04330 -0.03907 -2.81239 D32 -2.50901 0.00000 -0.00870 -0.04820 -0.05708 -2.56610 D33 0.37841 -0.00035 0.00267 -0.04261 -0.03974 0.33867 D34 0.64272 0.00016 -0.01004 -0.04751 -0.05776 0.58496 D35 2.24879 -0.00044 0.00247 -0.01783 -0.01528 2.23351 D36 2.41163 0.00042 -0.00934 -0.01122 -0.02064 2.39098 D37 -0.85497 0.00027 0.02028 0.01735 0.03797 -0.81699 D38 -0.56200 -0.00019 0.01639 -0.00490 0.01117 -0.55083 Item Value Threshold Converged? Maximum Force 0.003767 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.171600 0.001800 NO RMS Displacement 0.050060 0.001200 NO Predicted change in Energy=-1.201786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 01:29:30 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897505 -0.242890 0.254838 2 6 0 0.187952 -0.026279 1.446733 3 6 0 0.179499 1.263177 2.009872 4 6 0 0.883825 2.295086 1.360217 5 6 0 1.570555 2.005138 0.171926 6 7 0 1.578528 0.755305 -0.374498 7 1 0 -0.362286 1.460183 2.930320 8 1 0 0.923573 -1.223343 -0.209106 9 1 0 -0.342377 -0.849412 1.914225 10 1 0 0.902129 3.303769 1.759540 11 1 0 2.123228 2.773753 -0.357995 12 47 0 2.644084 0.362214 -2.313291 13 47 0 3.161306 0.199283 -4.955013 14 47 0 5.141888 -0.658220 -3.239811 15 47 0 7.077422 -1.563070 -1.520672 16 47 0 7.915923 -0.879282 -4.029588 17 47 0 10.489135 -0.194298 -4.920466 18 47 0 8.686837 -0.760592 -6.783629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403924 0.000000 3 C 2.421553 1.407087 0.000000 4 C 2.768280 2.424966 1.408177 0.000000 5 C 2.348085 2.768281 2.421484 1.402748 0.000000 6 N 1.362442 2.421045 2.810771 2.421317 1.364084 7 H 3.412585 2.171027 1.086079 2.171423 3.411977 8 H 1.084993 2.171613 3.414717 3.852752 3.314643 9 H 2.158412 1.085056 2.178196 3.420287 3.852709 10 H 3.852654 3.420105 2.179192 1.085005 2.157256 11 H 3.313321 3.852599 3.415658 2.171980 1.084912 12 Ag 3.164170 4.507915 5.057238 4.508788 3.166697 13 Ag 5.697619 7.062158 7.650665 7.032883 5.663666 14 Ag 5.513607 6.848689 7.475042 6.929169 5.611404 15 Ag 6.564045 7.657155 8.248258 7.845097 6.776621 16 Ag 8.247393 9.509955 10.045768 9.411536 8.138568 17 Ag 10.898876 12.111310 12.507694 11.743339 10.502907 18 Ag 10.511028 11.853654 12.401455 11.685307 10.328140 6 7 8 9 10 6 N 0.000000 7 H 3.896849 0.000000 8 H 2.090782 4.325591 0.000000 9 H 3.391643 2.523307 2.500197 0.000000 10 H 3.392094 2.523546 4.936676 4.338391 0.000000 11 H 2.090718 4.326230 4.175897 4.936550 2.501191 12 Ag 2.246965 6.143228 3.146704 5.315908 5.317434 13 Ag 4.878060 8.728348 5.436447 7.782158 7.734788 14 Ag 4.785981 8.535461 5.224818 7.528467 7.659401 15 Ag 6.076712 9.181539 6.301229 8.207390 8.519399 16 Ag 7.496275 11.065358 7.975426 10.174936 10.010256 17 Ag 10.048209 13.495388 10.712415 12.824345 12.197116 18 Ag 9.690354 13.460285 10.183652 12.537434 12.251793 11 12 13 14 15 11 H 0.000000 12 Ag 3.148014 0.000000 13 Ag 5.370110 2.696806 0.000000 14 Ag 5.403296 2.852850 2.756797 0.000000 15 Ag 6.686097 4.897903 5.498777 2.742350 0.000000 16 Ag 7.770494 5.681485 4.962469 2.892730 2.732271 17 Ag 9.980675 8.285644 7.338472 5.624310 5.007187 18 Ag 9.841815 7.599965 5.898871 5.013560 5.561735 16 17 18 16 Ag 0.000000 17 Ag 2.807897 0.000000 18 Ag 2.862366 2.653364 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2266604 0.0504185 0.0434695 Leave Link 202 at Fri Jul 18 01:29:41 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.4467113603 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 01:29:52 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4205 LenP2D= 17032. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1152 NPtTot= 220336 NUsed= 228473 NTot= 228505 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 01:30:07 2008, MaxMem= 1009254400 cpu: 17.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 01:30:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10284.0175510407 Leave Link 401 at Fri Jul 18 01:30:37 2008, MaxMem= 1009254400 cpu: 31.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228472 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850908. IEnd= 436436 IEndB= 436436 NGot=1009254400 MDV= 643618741 LenX= 643618741 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67349060864 DIIS: error= 1.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67349060864 IErMin= 1 ErrMin= 1.50D-03 ErrMax= 1.50D-03 EMaxC= 1.00D-01 BMatC= 3.23D-04 BMatP= 3.23D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 GapD= 0.109 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.20D-04 MaxDP=6.68D-03 OVMax= 6.95D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67435476004 Delta-E= -0.000864151402 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67435476004 IErMin= 2 ErrMin= 2.03D-04 ErrMax= 2.03D-04 EMaxC= 1.00D-01 BMatC= 5.23D-06 BMatP= 3.23D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: -0.548D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.547D-01 0.105D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.67D-05 MaxDP=1.08D-03 DE=-8.64D-04 OVMax= 1.98D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67435921326 Delta-E= -0.000004453226 Rises=F Damp=F DIIS: error= 2.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67435921326 IErMin= 2 ErrMin= 2.03D-04 ErrMax= 2.15D-04 EMaxC= 1.00D-01 BMatC= 7.38D-06 BMatP= 5.23D-06 IDIUse=3 WtCom= 4.06D-01 WtEn= 5.94D-01 Coeff-Com: -0.428D-01 0.610D+00 0.433D+00 Coeff-En: 0.000D+00 0.323D+00 0.677D+00 Coeff: -0.174D-01 0.439D+00 0.578D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=9.59D-04 DE=-4.45D-06 OVMax= 1.34D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67436542281 Delta-E= -0.000006209541 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67436542281 IErMin= 4 ErrMin= 1.11D-04 ErrMax= 1.11D-04 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 5.23D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.137D-01 0.162D+00 0.367D+00 0.485D+00 Coeff-En: 0.000D+00 0.000D+00 0.261D+00 0.739D+00 Coeff: -0.137D-01 0.162D+00 0.367D+00 0.485D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=3.02D-04 DE=-6.21D-06 OVMax= 4.89D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67436807353 Delta-E= -0.000002650726 Rises=F Damp=F DIIS: error= 4.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67436807353 IErMin= 5 ErrMin= 4.11D-05 ErrMax= 4.11D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 2.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-02 0.955D-02 0.171D+00 0.316D+00 0.505D+00 Coeff: -0.219D-02 0.955D-02 0.171D+00 0.316D+00 0.505D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=9.44D-05 DE=-2.65D-06 OVMax= 1.04D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.67436817780 Delta-E= -0.000000104268 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67436817780 IErMin= 6 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 9.58D-09 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.127D-01 0.605D-01 0.133D+00 0.299D+00 0.521D+00 Coeff: 0.240D-03-0.127D-01 0.605D-01 0.133D+00 0.299D+00 0.521D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.59D-07 MaxDP=2.66D-05 DE=-1.04D-07 OVMax= 3.10D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67436818818 Delta-E= -0.000000010382 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67436818818 IErMin= 7 ErrMin= 2.63D-06 ErrMax= 2.63D-06 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 9.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D-03-0.838D-02 0.983D-02 0.304D-01 0.982D-01 0.296D+00 Coeff-Com: 0.574D+00 Coeff: 0.418D-03-0.838D-02 0.983D-02 0.304D-01 0.982D-01 0.296D+00 Coeff: 0.574D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=7.89D-06 DE=-1.04D-08 OVMax= 1.31D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.67436818935 Delta-E= -0.000000001164 Rises=F Damp=F DIIS: error= 8.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67436818935 IErMin= 8 ErrMin= 8.58D-07 ErrMax= 8.58D-07 EMaxC= 1.00D-01 BMatC= 8.25D-11 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-03-0.322D-02-0.241D-03 0.432D-02 0.242D-01 0.104D+00 Coeff-Com: 0.301D+00 0.570D+00 Coeff: 0.195D-03-0.322D-02-0.241D-03 0.432D-02 0.242D-01 0.104D+00 Coeff: 0.301D+00 0.570D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.91D-08 MaxDP=2.27D-06 DE=-1.16D-09 OVMax= 4.31D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67436818945 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 2.93D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67436818945 IErMin= 9 ErrMin= 2.93D-07 ErrMax= 2.93D-07 EMaxC= 1.00D-01 BMatC= 7.10D-12 BMatP= 8.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D-04-0.763D-03-0.116D-02-0.957D-03 0.192D-02 0.218D-01 Coeff-Com: 0.935D-01 0.285D+00 0.600D+00 Coeff: 0.559D-04-0.763D-03-0.116D-02-0.957D-03 0.192D-02 0.218D-01 Coeff: 0.935D-01 0.285D+00 0.600D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=5.82D-07 DE=-1.07D-10 OVMax= 1.45D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67436818947 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67436818947 IErMin=10 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 7.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.619D-05-0.163D-04-0.563D-03-0.977D-03-0.187D-02-0.118D-02 Coeff-Com: 0.115D-01 0.802D-01 0.329D+00 0.584D+00 Coeff: 0.619D-05-0.163D-04-0.563D-03-0.977D-03-0.187D-02-0.118D-02 Coeff: 0.115D-01 0.802D-01 0.329D+00 0.584D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.70D-09 MaxDP=2.80D-07 DE=-1.55D-11 OVMax= 5.33D-07 SCF Done: E(RB+HF-LYP) = -1268.67436819 A.U. after 10 cycles Convg = 0.9697D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246992168844D+02 PE=-6.072919090057D+03 EE= 2.518098793623D+03 Leave Link 502 at Fri Jul 18 01:32:25 2008, MaxMem= 1009254400 cpu: 388.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4205 LenP2D= 17032. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 01:32:43 2008, MaxMem= 1009254400 cpu: 29.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 01:32:54 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 01:33:50 2008, MaxMem= 1009254400 cpu: 178.6 (Enter /share/apps//g03/l716.exe) Dipole = 9.76642117D+00 1.49819239D-01-4.95944136D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000681544 -0.000384952 0.000789358 2 6 0.000250181 -0.000313627 -0.000434991 3 6 0.000117517 0.000503325 0.000128955 4 6 -0.000144569 -0.000134362 0.000078075 5 6 0.000170147 -0.000424761 -0.000170896 6 7 0.000320887 0.000466129 -0.000215022 7 1 -0.000001913 -0.000037889 -0.000027802 8 1 0.000070226 0.000059353 -0.000083380 9 1 -0.000008062 0.000006280 -0.000018504 10 1 -0.000026266 -0.000004085 0.000057594 11 1 -0.000038973 0.000055424 -0.000003841 12 47 -0.000337538 0.000262255 -0.000547584 13 47 -0.000342846 -0.000190128 0.000153898 14 47 0.000041446 0.000935087 -0.000258496 15 47 0.000792220 -0.000575829 -0.000181069 16 47 -0.001062767 -0.000517581 0.000699395 17 47 0.001972109 0.000637108 0.000305836 18 47 -0.001090255 -0.000341745 -0.000271527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001972109 RMS 0.000486783 Leave Link 716 at Fri Jul 18 01:34:00 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001581899 RMS 0.000362688 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Trust test= 1.62D+00 RLast= 1.49D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00135 0.00230 0.00231 0.00236 0.00368 Eigenvalues --- 0.00736 0.01365 0.01976 0.02001 0.02011 Eigenvalues --- 0.02050 0.02055 0.02080 0.02082 0.02157 Eigenvalues --- 0.02166 0.04114 0.06427 0.07925 0.08585 Eigenvalues --- 0.08903 0.09496 0.09991 0.10796 0.14715 Eigenvalues --- 0.16000 0.16000 0.16000 0.16078 0.16194 Eigenvalues --- 0.22004 0.22022 0.23545 0.23912 0.24886 Eigenvalues --- 0.25079 0.26317 0.35411 0.35545 0.35661 Eigenvalues --- 0.35829 0.37454 0.41785 0.43086 0.44563 Eigenvalues --- 0.47385 0.50940 0.533581000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.53263613D-05. Quartic linear search produced a step of 0.89778. Iteration 1 RMS(Cart)= 0.05087260 RMS(Int)= 0.00164017 Iteration 2 RMS(Cart)= 0.00288832 RMS(Int)= 0.00019107 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.00018947 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65303 -0.00040 0.00001 -0.00130 -0.00129 2.65174 R2 2.57464 0.00062 0.00262 0.00073 0.00335 2.57799 R3 2.05034 -0.00002 -0.00013 0.00007 -0.00006 2.05028 R4 2.65901 0.00031 0.00128 0.00043 0.00171 2.66071 R5 2.05046 -0.00001 -0.00178 0.00058 -0.00120 2.04926 R6 2.66107 -0.00022 -0.00107 0.00004 -0.00103 2.66004 R7 2.05239 -0.00003 -0.00130 0.00026 -0.00104 2.05135 R8 2.65081 0.00012 -0.00175 0.00061 -0.00113 2.64968 R9 2.05036 0.00002 -0.00050 0.00017 -0.00033 2.05004 R10 2.57775 -0.00032 -0.00168 0.00008 -0.00161 2.57614 R11 2.05019 0.00002 -0.00185 0.00068 -0.00117 2.04902 R12 4.24615 0.00002 0.00005 0.00052 0.00057 4.24672 R13 5.09622 -0.00042 -0.00193 -0.00633 -0.00843 5.08780 R14 5.39110 0.00019 -0.02106 0.01401 -0.00637 5.38474 R15 9.25569 0.00026 -0.02454 0.02908 0.00400 9.25969 R16 5.20959 0.00025 0.00467 0.00405 0.00875 5.21835 R17 5.18229 0.00081 0.00411 0.01589 0.02038 5.20267 R18 5.16324 -0.00087 -0.00054 -0.01098 -0.01140 5.15185 R19 9.46221 0.00014 0.07374 -0.00092 0.07267 9.53488 R20 5.30616 0.00070 0.01632 0.01077 0.02725 5.33340 R21 5.01413 0.00100 0.00257 0.01328 0.01585 5.02998 A1 2.13146 -0.00001 -0.00009 -0.00013 -0.00023 2.13123 A2 2.11132 0.00013 -0.00002 0.00060 0.00057 2.11190 A3 2.04040 -0.00012 0.00012 -0.00046 -0.00034 2.04006 A4 2.07625 0.00001 -0.00050 0.00013 -0.00037 2.07587 A5 2.08950 -0.00001 0.00002 -0.00012 -0.00009 2.08940 A6 2.11744 0.00000 0.00048 -0.00001 0.00046 2.11790 A7 2.07590 -0.00002 -0.00044 0.00033 -0.00011 2.07578 A8 2.10413 -0.00002 0.00077 -0.00066 0.00010 2.10423 A9 2.10316 0.00004 -0.00033 0.00033 0.00001 2.10317 A10 2.07625 0.00005 0.00107 -0.00038 0.00069 2.07694 A11 2.11753 -0.00008 -0.00138 0.00044 -0.00093 2.11659 A12 2.08940 0.00003 0.00031 -0.00007 0.00024 2.08965 A13 2.13127 0.00005 0.00060 -0.00024 0.00036 2.13163 A14 2.11382 -0.00007 0.00078 -0.00094 -0.00016 2.11365 A15 2.03810 0.00001 -0.00138 0.00118 -0.00021 2.03789 A16 2.07525 -0.00008 -0.00064 0.00029 -0.00034 2.07491 A17 2.10300 0.00023 -0.00024 0.00082 0.00058 2.10358 A18 2.10447 -0.00015 0.00087 -0.00109 -0.00022 2.10425 A19 2.81377 0.00008 -0.00228 0.00096 -0.00138 2.81239 A20 2.43105 -0.00015 -0.00139 -0.00083 -0.00213 2.42891 A21 1.93732 -0.00029 -0.00446 -0.00037 -0.00497 1.93235 A22 1.53196 0.00021 0.00676 -0.00064 0.00632 1.53828 A23 3.11837 -0.00120 -0.00607 -0.00596 -0.01192 3.10644 A24 1.60161 0.00004 0.00763 0.00127 0.00861 1.61022 A25 1.98166 -0.00003 0.00302 -0.00031 0.00177 1.98344 A26 1.11340 -0.00026 -0.00065 -0.00035 -0.00021 1.11319 A27 1.53585 -0.00038 -0.01223 -0.00171 -0.01349 1.52236 A28 1.52640 -0.00158 -0.02568 -0.00274 -0.02852 1.49788 A29 1.10206 -0.00150 -0.01322 -0.00113 -0.01424 1.08782 D1 0.00007 0.00002 -0.00115 0.00270 0.00155 0.00162 D2 3.13989 0.00000 -0.00069 0.00036 -0.00033 3.13956 D3 -3.13857 0.00000 -0.00053 0.00043 -0.00010 -3.13867 D4 0.00125 -0.00001 -0.00007 -0.00191 -0.00198 -0.00073 D5 0.00034 -0.00001 0.00075 -0.00130 -0.00055 -0.00021 D6 -3.10886 -0.00002 0.00111 -0.00237 -0.00126 -3.11011 D7 3.13910 0.00000 0.00016 0.00088 0.00104 3.14013 D8 0.02990 -0.00001 0.00051 -0.00019 0.00033 0.03023 D9 -0.00067 0.00000 0.00014 -0.00058 -0.00044 -0.00111 D10 3.13983 -0.00002 0.00059 -0.00281 -0.00222 3.13761 D11 -3.14046 0.00002 -0.00033 0.00180 0.00147 -3.13898 D12 0.00004 0.00000 0.00012 -0.00043 -0.00031 -0.00027 D13 0.00085 -0.00002 0.00119 -0.00276 -0.00157 -0.00072 D14 3.14009 -0.00001 0.00102 -0.00187 -0.00086 3.13923 D15 -3.13965 0.00000 0.00074 -0.00053 0.00021 -3.13944 D16 -0.00042 0.00001 0.00057 0.00036 0.00093 0.00051 D17 -0.00046 0.00003 -0.00164 0.00429 0.00266 0.00220 D18 3.14014 -0.00001 0.00060 -0.00117 -0.00057 3.13957 D19 -3.13973 0.00002 -0.00146 0.00342 0.00196 -3.13777 D20 0.00087 -0.00002 0.00077 -0.00204 -0.00127 -0.00040 D21 -0.00015 -0.00001 0.00066 -0.00225 -0.00159 -0.00174 D22 3.10902 0.00001 0.00028 -0.00115 -0.00087 3.10816 D23 -3.14079 0.00003 -0.00148 0.00298 0.00150 -3.13928 D24 -0.03161 0.00004 -0.00186 0.00409 0.00223 -0.02939 D25 1.65623 -0.00005 0.00720 -0.00291 0.00431 1.66054 D26 -1.46556 -0.00033 0.00047 0.00020 0.00075 -1.46481 D27 -1.45599 0.00040 0.00512 0.00297 0.00799 -1.44800 D28 -1.45242 -0.00006 0.00759 -0.00402 0.00359 -1.44883 D29 1.70897 -0.00035 0.00086 -0.00092 0.00003 1.70900 D30 1.71854 0.00039 0.00551 0.00186 0.00727 1.72581 D31 -2.81239 -0.00026 -0.03508 -0.00948 -0.04453 -2.85692 D32 -2.56610 -0.00014 -0.05125 -0.00460 -0.05586 -2.62196 D33 0.33867 -0.00012 -0.03568 -0.00761 -0.04331 0.29536 D34 0.58496 0.00001 -0.05185 -0.00273 -0.05464 0.53032 D35 2.23351 -0.00020 -0.01372 0.00374 -0.00986 2.22366 D36 2.39098 0.00018 -0.01853 0.01133 -0.00735 2.38363 D37 -0.81699 0.00021 0.03409 -0.01939 0.01503 -0.80197 D38 -0.55083 -0.00024 0.01003 -0.02337 -0.01365 -0.56448 Item Value Threshold Converged? Maximum Force 0.001582 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.235332 0.001800 NO RMS Displacement 0.053419 0.001200 NO Predicted change in Energy=-1.227391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 01:34:11 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911656 -0.243769 0.247740 2 6 0 0.195542 -0.045656 1.438125 3 6 0 0.165073 1.241160 2.008749 4 6 0 0.855106 2.287054 1.367353 5 6 0 1.551703 2.015001 0.181283 6 7 0 1.580737 0.770005 -0.373290 7 1 0 -0.383808 1.424902 2.927086 8 1 0 0.955208 -1.220679 -0.222243 9 1 0 -0.324055 -0.879089 1.897881 10 1 0 0.855173 3.293384 1.772519 11 1 0 2.093128 2.795290 -0.341881 12 47 0 2.660821 0.406678 -2.310199 13 47 0 3.188994 0.274728 -4.946929 14 47 0 5.176545 -0.569323 -3.225675 15 47 0 7.104188 -1.488220 -1.487981 16 47 0 7.943273 -0.894093 -4.012923 17 47 0 10.509199 -0.261727 -5.003678 18 47 0 8.620243 -0.885124 -6.772334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403241 0.000000 3 C 2.421477 1.407990 0.000000 4 C 2.767994 2.425194 1.407632 0.000000 5 C 2.348641 2.768597 2.420992 1.402149 0.000000 6 N 1.364216 2.421836 2.810729 2.420292 1.363234 7 H 3.411976 2.171449 1.085529 2.170479 3.410843 8 H 1.084959 2.171312 3.415010 3.852405 3.314855 9 H 2.157216 1.084421 2.178760 3.419991 3.852393 10 H 3.852219 3.419959 2.177996 1.084832 2.156722 11 H 3.313519 3.852302 3.414408 2.170826 1.084294 12 Ag 3.166341 4.509118 5.057512 4.507861 3.166122 13 Ag 5.695586 7.059201 7.645885 7.026140 5.657547 14 Ag 5.509980 6.843658 7.469397 6.923123 5.605852 15 Ag 6.550484 7.640189 8.235773 7.839430 6.774149 16 Ag 8.247412 9.511105 10.065795 9.450353 8.179631 17 Ag 10.940318 12.162033 12.587047 11.844317 10.597360 18 Ag 10.445817 11.793725 12.374102 11.688224 10.330914 6 7 8 9 10 6 N 0.000000 7 H 3.896255 0.000000 8 H 2.092111 4.325545 0.000000 9 H 3.392044 2.524125 2.499625 0.000000 10 H 3.390926 2.521770 4.936178 4.337722 0.000000 11 H 2.089332 4.324271 4.175786 4.935623 2.500264 12 Ag 2.247267 6.142939 3.149122 5.317013 5.316204 13 Ag 4.873394 8.722839 5.435872 7.779733 7.727224 14 Ag 4.781186 8.529415 5.221547 7.523522 7.653542 15 Ag 6.070472 9.167834 6.283600 8.186202 8.517323 16 Ag 7.516516 11.085203 7.956693 10.162999 10.062180 17 Ag 10.110510 13.579371 10.726624 12.859707 12.318923 18 Ag 9.656183 13.434578 10.088065 12.456851 12.278874 11 12 13 14 15 11 H 0.000000 12 Ag 3.146748 0.000000 13 Ag 5.362893 2.692345 0.000000 14 Ag 5.398551 2.849480 2.761430 0.000000 15 Ag 6.691243 4.900020 5.513715 2.753137 0.000000 16 Ag 7.830217 5.700488 4.984142 2.894826 2.726240 17 Ag 10.094947 8.324580 7.340054 5.629663 5.045643 18 Ag 9.874179 7.556065 5.846009 4.953542 5.530510 16 17 18 16 Ag 0.000000 17 Ag 2.822315 0.000000 18 Ag 2.841253 2.661752 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2293269 0.0504189 0.0433408 Leave Link 202 at Fri Jul 18 01:34:23 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.4819568762 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 01:34:33 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4204 LenP2D= 17040. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1152 NPtTot= 220482 NUsed= 228619 NTot= 228651 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 01:34:48 2008, MaxMem= 1009254400 cpu: 16.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 01:34:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10283.9193921125 Leave Link 401 at Fri Jul 18 01:35:18 2008, MaxMem= 1009254400 cpu: 32.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228618 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372851054. IEnd= 436582 IEndB= 436582 NGot=1009254400 MDV= 643618595 LenX= 643618595 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67352114784 DIIS: error= 1.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67352114784 IErMin= 1 ErrMin= 1.71D-03 ErrMax= 1.71D-03 EMaxC= 1.00D-01 BMatC= 3.76D-04 BMatP= 3.76D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.105 Goal= None Shift= 0.000 GapD= 0.105 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.29D-04 MaxDP=6.81D-03 OVMax= 7.07D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67449818608 Delta-E= -0.000977038239 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67449818608 IErMin= 2 ErrMin= 2.04D-04 ErrMax= 2.04D-04 EMaxC= 1.00D-01 BMatC= 4.91D-06 BMatP= 3.76D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: -0.599D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.598D-01 0.106D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.69D-05 MaxDP=9.91D-04 DE=-9.77D-04 OVMax= 2.02D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67450349818 Delta-E= -0.000005312102 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67450349818 IErMin= 2 ErrMin= 2.04D-04 ErrMax= 2.10D-04 EMaxC= 1.00D-01 BMatC= 6.79D-06 BMatP= 4.91D-06 IDIUse=3 WtCom= 4.08D-01 WtEn= 5.92D-01 Coeff-Com: -0.434D-01 0.623D+00 0.420D+00 Coeff-En: 0.000D+00 0.265D+00 0.735D+00 Coeff: -0.177D-01 0.411D+00 0.607D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.78D-05 MaxDP=9.79D-04 DE=-5.31D-06 OVMax= 1.43D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67450795474 Delta-E= -0.000004456556 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67450795474 IErMin= 4 ErrMin= 1.88D-04 ErrMax= 1.88D-04 EMaxC= 1.00D-01 BMatC= 3.49D-06 BMatP= 4.91D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: -0.129D-01 0.156D+00 0.406D+00 0.451D+00 Coeff-En: 0.000D+00 0.000D+00 0.348D+00 0.652D+00 Coeff: -0.129D-01 0.156D+00 0.406D+00 0.451D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=4.81D-04 DE=-4.46D-06 OVMax= 5.09D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67451172073 Delta-E= -0.000003765997 Rises=F Damp=F DIIS: error= 5.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67451172073 IErMin= 5 ErrMin= 5.12D-05 ErrMax= 5.12D-05 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 3.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02 0.780D-02 0.214D+00 0.312D+00 0.467D+00 Coeff: -0.197D-02 0.780D-02 0.214D+00 0.312D+00 0.467D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=1.05D-04 DE=-3.77D-06 OVMax= 1.18D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.67451188035 Delta-E= -0.000000159619 Rises=F Damp=F DIIS: error= 7.30D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67451188035 IErMin= 6 ErrMin= 7.30D-06 ErrMax= 7.30D-06 EMaxC= 1.00D-01 BMatC= 5.95D-09 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-03-0.121D-01 0.694D-01 0.113D+00 0.233D+00 0.596D+00 Coeff: 0.309D-03-0.121D-01 0.694D-01 0.113D+00 0.233D+00 0.596D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.09D-07 MaxDP=1.46D-05 DE=-1.60D-07 OVMax= 3.52D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67451188691 Delta-E= -0.000000006558 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67451188691 IErMin= 7 ErrMin= 2.08D-06 ErrMax= 2.08D-06 EMaxC= 1.00D-01 BMatC= 8.32D-10 BMatP= 5.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-03-0.731D-02 0.923D-02 0.208D-01 0.662D-01 0.321D+00 Coeff-Com: 0.589D+00 Coeff: 0.391D-03-0.731D-02 0.923D-02 0.208D-01 0.662D-01 0.321D+00 Coeff: 0.589D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=7.34D-06 DE=-6.56D-09 OVMax= 1.41D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.67451188786 Delta-E= -0.000000000952 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67451188786 IErMin= 8 ErrMin= 4.74D-07 ErrMax= 4.74D-07 EMaxC= 1.00D-01 BMatC= 5.97D-11 BMatP= 8.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-03-0.267D-02-0.772D-03 0.197D-02 0.149D-01 0.106D+00 Coeff-Com: 0.297D+00 0.584D+00 Coeff: 0.168D-03-0.267D-02-0.772D-03 0.197D-02 0.149D-01 0.106D+00 Coeff: 0.297D+00 0.584D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.05D-08 MaxDP=2.74D-06 DE=-9.52D-10 OVMax= 6.04D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67451188797 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67451188797 IErMin= 9 ErrMin= 1.78D-07 ErrMax= 1.78D-07 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 5.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-04-0.367D-03-0.126D-02-0.130D-02-0.424D-03 0.117D-01 Coeff-Com: 0.627D-01 0.240D+00 0.689D+00 Coeff: 0.307D-04-0.367D-03-0.126D-02-0.130D-02-0.424D-03 0.117D-01 Coeff: 0.627D-01 0.240D+00 0.689D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=4.58D-07 DE=-1.07D-10 OVMax= 1.20D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67451188800 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67451188800 IErMin=10 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 8.80D-13 BMatP= 3.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-05 0.438D-04-0.619D-03-0.901D-03-0.161D-02-0.338D-02 Coeff-Com: 0.559D-02 0.802D-01 0.411D+00 0.510D+00 Coeff: 0.165D-05 0.438D-04-0.619D-03-0.901D-03-0.161D-02-0.338D-02 Coeff: 0.559D-02 0.802D-01 0.411D+00 0.510D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.86D-09 MaxDP=2.88D-07 DE=-2.55D-11 OVMax= 4.72D-07 SCF Done: E(RB+HF-LYP) = -1268.67451189 A.U. after 10 cycles Convg = 0.7856D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.247008057837D+02 PE=-6.072994330081D+03 EE= 2.518137055533D+03 Leave Link 502 at Fri Jul 18 01:37:07 2008, MaxMem= 1009254400 cpu: 388.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4204 LenP2D= 17040. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 01:37:25 2008, MaxMem= 1009254400 cpu: 29.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 01:37:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 01:38:31 2008, MaxMem= 1009254400 cpu: 177.9 (Enter /share/apps//g03/l716.exe) Dipole = 9.76284809D+00 1.10469987D-01-4.98083512D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000263803 0.000465932 0.000064942 2 6 0.000247401 0.000617733 -0.000309691 3 6 0.000052677 -0.000248447 -0.000363745 4 6 -0.000278887 0.000120681 0.000732319 5 6 0.000027591 -0.000404617 -0.000548484 6 7 -0.000202832 -0.000930646 0.000201864 7 1 -0.000156518 -0.000023297 0.000321977 8 1 0.000042423 0.000082744 -0.000149915 9 1 -0.000198961 -0.000306258 0.000249138 10 1 0.000023496 0.000129792 0.000070043 11 1 0.000248155 0.000385861 -0.000160251 12 47 -0.000539328 0.000234625 -0.000112985 13 47 0.000013132 -0.000243925 -0.000029647 14 47 0.000461219 0.000559603 -0.000068260 15 47 0.000159001 -0.000377562 -0.000220705 16 47 -0.000723915 -0.000220527 0.000892245 17 47 0.000876832 0.000347798 -0.000073150 18 47 -0.000315291 -0.000189490 -0.000495695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930646 RMS 0.000372513 Leave Link 716 at Fri Jul 18 01:38:42 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000805825 RMS 0.000245022 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 1.17D+00 RLast= 1.39D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00171 0.00226 0.00232 0.00237 0.00270 Eigenvalues --- 0.00723 0.01362 0.01825 0.01977 0.02002 Eigenvalues --- 0.02016 0.02055 0.02078 0.02086 0.02162 Eigenvalues --- 0.02172 0.03931 0.06114 0.07317 0.08630 Eigenvalues --- 0.08763 0.09404 0.09991 0.10955 0.13835 Eigenvalues --- 0.16000 0.16000 0.16003 0.16084 0.16176 Eigenvalues --- 0.22001 0.22025 0.23610 0.24152 0.24869 Eigenvalues --- 0.25100 0.28358 0.35411 0.35546 0.35664 Eigenvalues --- 0.35831 0.37809 0.41791 0.43541 0.44556 Eigenvalues --- 0.47657 0.51087 0.587141000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.88397643D-05. Quartic linear search produced a step of 0.75663. Iteration 1 RMS(Cart)= 0.09143818 RMS(Int)= 0.00347891 Iteration 2 RMS(Cart)= 0.00833438 RMS(Int)= 0.00036046 Iteration 3 RMS(Cart)= 0.00004158 RMS(Int)= 0.00035733 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00035733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65174 -0.00001 -0.00098 0.00011 -0.00087 2.65087 R2 2.57799 -0.00065 0.00254 -0.00094 0.00159 2.57959 R3 2.05028 -0.00001 -0.00005 0.00002 -0.00003 2.05024 R4 2.66071 -0.00022 0.00129 -0.00045 0.00084 2.66156 R5 2.04926 0.00043 -0.00091 0.00052 -0.00039 2.04887 R6 2.66004 0.00000 -0.00078 0.00010 -0.00068 2.65936 R7 2.05135 0.00035 -0.00079 0.00044 -0.00035 2.05101 R8 2.64968 0.00081 -0.00086 0.00096 0.00010 2.64978 R9 2.05004 0.00015 -0.00025 0.00011 -0.00013 2.04990 R10 2.57614 0.00021 -0.00122 0.00020 -0.00101 2.57513 R11 2.04902 0.00048 -0.00088 0.00051 -0.00038 2.04864 R12 4.24672 0.00003 0.00043 0.00061 0.00104 4.24776 R13 5.08780 -0.00009 -0.00638 -0.00063 -0.00728 5.08051 R14 5.38474 0.00048 -0.00482 -0.00387 -0.00748 5.37726 R15 9.25969 0.00003 0.00303 -0.01148 -0.00941 9.25028 R16 5.21835 0.00000 0.00662 0.00205 0.00873 5.22707 R17 5.20267 0.00017 0.01542 -0.00014 0.01595 5.21863 R18 5.15185 -0.00073 -0.00862 -0.00155 -0.00995 5.14190 R19 9.53488 0.00034 0.05499 0.06137 0.11609 9.65097 R20 5.33340 0.00047 0.02061 0.01480 0.03569 5.36909 R21 5.02998 0.00059 0.01199 0.00172 0.01371 5.04369 A1 2.13123 0.00016 -0.00017 0.00014 -0.00003 2.13120 A2 2.11190 0.00009 0.00043 0.00030 0.00073 2.11263 A3 2.04006 -0.00025 -0.00026 -0.00045 -0.00071 2.03935 A4 2.07587 0.00020 -0.00028 0.00028 0.00000 2.07587 A5 2.08940 -0.00003 -0.00007 0.00019 0.00012 2.08952 A6 2.11790 -0.00016 0.00035 -0.00046 -0.00011 2.11779 A7 2.07578 -0.00006 -0.00008 -0.00005 -0.00013 2.07565 A8 2.10423 -0.00004 0.00008 -0.00027 -0.00020 2.10404 A9 2.10317 0.00010 0.00000 0.00033 0.00033 2.10350 A10 2.07694 -0.00019 0.00052 -0.00034 0.00019 2.07713 A11 2.11659 0.00010 -0.00071 0.00044 -0.00026 2.11633 A12 2.08965 0.00009 0.00018 -0.00011 0.00007 2.08972 A13 2.13163 -0.00005 0.00027 0.00001 0.00028 2.13191 A14 2.11365 -0.00005 -0.00012 -0.00028 -0.00041 2.11325 A15 2.03789 0.00010 -0.00016 0.00029 0.00013 2.03802 A16 2.07491 -0.00005 -0.00026 -0.00004 -0.00030 2.07461 A17 2.10358 0.00010 0.00044 -0.00035 0.00010 2.10368 A18 2.10425 -0.00005 -0.00017 0.00041 0.00024 2.10450 A19 2.81239 0.00020 -0.00104 0.00045 -0.00069 2.81171 A20 2.42891 -0.00015 -0.00161 -0.00136 -0.00284 2.42608 A21 1.93235 -0.00023 -0.00376 -0.00293 -0.00693 1.92542 A22 1.53828 0.00003 0.00478 0.00259 0.00768 1.54596 A23 3.10644 -0.00078 -0.00902 -0.00576 -0.01457 3.09188 A24 1.61022 -0.00015 0.00652 0.00740 0.01317 1.62339 A25 1.98344 -0.00013 0.00134 0.00170 0.00131 1.98475 A26 1.11319 -0.00036 -0.00016 -0.00076 0.00062 1.11380 A27 1.52236 -0.00043 -0.01021 -0.01235 -0.02161 1.50075 A28 1.49788 0.00021 -0.02158 -0.01602 -0.03789 1.45998 A29 1.08782 0.00043 -0.01078 0.00115 -0.00933 1.07849 D1 0.00162 -0.00004 0.00117 -0.00323 -0.00205 -0.00043 D2 3.13956 0.00000 -0.00025 -0.00084 -0.00109 3.13847 D3 -3.13867 0.00000 -0.00007 -0.00005 -0.00013 -3.13879 D4 -0.00073 0.00004 -0.00150 0.00233 0.00084 0.00011 D5 -0.00021 0.00001 -0.00042 0.00160 0.00118 0.00097 D6 -3.11011 0.00000 -0.00095 0.00069 -0.00026 -3.11037 D7 3.14013 -0.00003 0.00078 -0.00145 -0.00067 3.13946 D8 0.03023 -0.00004 0.00025 -0.00235 -0.00211 0.02812 D9 -0.00111 0.00001 -0.00033 0.00086 0.00053 -0.00058 D10 3.13761 0.00005 -0.00168 0.00323 0.00155 3.13916 D11 -3.13898 -0.00003 0.00112 -0.00156 -0.00045 -3.13943 D12 -0.00027 0.00001 -0.00023 0.00081 0.00057 0.00031 D13 -0.00072 0.00003 -0.00119 0.00292 0.00173 0.00102 D14 3.13923 0.00002 -0.00065 0.00188 0.00123 3.14046 D15 -3.13944 0.00000 0.00016 0.00055 0.00071 -3.13872 D16 0.00051 -0.00002 0.00070 -0.00049 0.00021 0.00072 D17 0.00220 -0.00006 0.00201 -0.00470 -0.00269 -0.00049 D18 3.13957 0.00000 -0.00043 0.00090 0.00047 3.14004 D19 -3.13777 -0.00005 0.00148 -0.00368 -0.00220 -3.13997 D20 -0.00040 0.00002 -0.00096 0.00192 0.00096 0.00056 D21 -0.00174 0.00004 -0.00120 0.00244 0.00124 -0.00050 D22 3.10816 0.00006 -0.00066 0.00333 0.00267 3.11083 D23 -3.13928 -0.00002 0.00114 -0.00293 -0.00180 -3.14108 D24 -0.02939 -0.00001 0.00169 -0.00205 -0.00036 -0.02975 D25 1.66054 -0.00003 0.00326 0.00266 0.00597 1.66651 D26 -1.46481 -0.00024 0.00057 -0.01414 -0.01337 -1.47818 D27 -1.44800 0.00024 0.00604 -0.00788 -0.00208 -1.45008 D28 -1.44883 -0.00004 0.00272 0.00176 0.00451 -1.44431 D29 1.70900 -0.00025 0.00002 -0.01505 -0.01482 1.69418 D30 1.72581 0.00023 0.00550 -0.00879 -0.00353 1.72228 D31 -2.85692 -0.00004 -0.03370 -0.03899 -0.07270 -2.92962 D32 -2.62196 -0.00024 -0.04227 -0.05062 -0.09283 -2.71479 D33 0.29536 0.00005 -0.03277 -0.04242 -0.07528 0.22008 D34 0.53032 -0.00016 -0.04134 -0.05405 -0.09541 0.43491 D35 2.22366 0.00000 -0.00746 -0.02044 -0.02766 2.19600 D36 2.38363 -0.00004 -0.00556 -0.02017 -0.02605 2.35759 D37 -0.80197 -0.00004 0.01137 -0.03964 -0.02774 -0.82971 D38 -0.56448 -0.00038 -0.01033 -0.06533 -0.07615 -0.64063 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.569673 0.001800 NO RMS Displacement 0.098236 0.001200 NO Predicted change in Energy=-6.895225D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 01:38:53 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926813 -0.243215 0.230819 2 6 0 0.198276 -0.076847 1.417981 3 6 0 0.140522 1.200356 2.008831 4 6 0 0.816224 2.268102 1.389342 5 6 0 1.524549 2.027982 0.203262 6 7 0 1.581072 0.793143 -0.370256 7 1 0 -0.417446 1.359173 2.926124 8 1 0 0.991900 -1.211265 -0.254714 9 1 0 -0.309225 -0.926497 1.860762 10 1 0 0.796123 3.267332 1.811055 11 1 0 2.055742 2.826150 -0.302724 12 47 0 2.683331 0.479826 -2.304048 13 47 0 3.233706 0.403168 -4.934484 14 47 0 5.232193 -0.409713 -3.203504 15 47 0 7.149353 -1.328886 -1.441139 16 47 0 7.980270 -0.881953 -3.993301 17 47 0 10.518093 -0.339752 -5.149967 18 47 0 8.557232 -1.186582 -6.750438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402782 0.000000 3 C 2.421462 1.408434 0.000000 4 C 2.767872 2.425172 1.407274 0.000000 5 C 2.348698 2.768545 2.420863 1.402201 0.000000 6 N 1.365058 2.422147 2.810884 2.420058 1.362698 7 H 3.411648 2.171580 1.085346 2.170205 3.410664 8 H 1.084942 2.171324 3.415318 3.852242 3.314540 9 H 2.156706 1.084214 2.178922 3.419698 3.852140 10 H 3.852034 3.419862 2.177457 1.084761 2.156754 11 H 3.313631 3.852064 3.413878 2.170464 1.084095 12 Ag 3.167601 4.509864 5.058258 4.508342 3.166412 13 Ag 5.693850 7.056774 7.642835 7.022320 5.653112 14 Ag 5.509863 6.841727 7.462297 6.911274 5.594197 15 Ag 6.534075 7.619687 8.211156 7.813992 6.753595 16 Ag 8.246359 9.512601 10.090751 9.498381 8.231354 17 Ag 10.997947 12.235427 12.700958 11.987065 10.730660 18 Ag 10.385143 11.739963 12.379955 11.752194 10.399327 6 7 8 9 10 6 N 0.000000 7 H 3.896227 0.000000 8 H 2.092397 4.325637 0.000000 9 H 3.392319 2.524082 2.499852 0.000000 10 H 3.390557 2.521349 4.935945 4.337334 0.000000 11 H 2.088777 4.323672 4.175498 4.935191 2.499869 12 Ag 2.247819 6.143514 3.149682 5.317780 5.316560 13 Ag 4.869852 8.719748 5.434366 7.777901 7.723182 14 Ag 4.775441 8.521720 5.226656 7.524704 7.638401 15 Ag 6.054383 9.140848 6.271815 8.166693 8.489141 16 Ag 7.542024 11.109578 7.932389 10.148289 10.125170 17 Ag 10.198012 13.700205 10.745762 12.912220 12.489339 18 Ag 9.658822 13.441041 9.971424 12.362625 12.384318 11 12 13 14 15 11 H 0.000000 12 Ag 3.147126 0.000000 13 Ag 5.358325 2.688491 0.000000 14 Ag 5.382859 2.845522 2.766047 0.000000 15 Ag 6.671221 4.895039 5.525918 2.761578 0.000000 16 Ag 7.903823 5.724122 5.006719 2.898054 2.720974 17 Ag 10.253297 8.375826 7.325344 5.633326 5.107074 18 Ag 9.997220 7.553147 5.845078 4.923429 5.494636 16 17 18 16 Ag 0.000000 17 Ag 2.841198 0.000000 18 Ag 2.833283 2.669008 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2339419 0.0501338 0.0430778 Leave Link 202 at Fri Jul 18 01:39:04 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1660.2869356370 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 01:39:15 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4200 LenP2D= 17027. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1153 NPtTot= 220482 NUsed= 228626 NTot= 228658 NSgBfM= 226 227 227 227. Leave Link 302 at Fri Jul 18 01:39:29 2008, MaxMem= 1009254400 cpu: 16.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 01:39:40 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10285.5087749559 Leave Link 401 at Fri Jul 18 01:39:59 2008, MaxMem= 1009254400 cpu: 32.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228625 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372851061. IEnd= 436589 IEndB= 436589 NGot=1009254400 MDV= 643618588 LenX= 643618588 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67175847913 DIIS: error= 2.92D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67175847913 IErMin= 1 ErrMin= 2.92D-03 ErrMax= 2.92D-03 EMaxC= 1.00D-01 BMatC= 1.07D-03 BMatP= 1.07D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.92D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.123 Goal= None Shift= 0.000 GapD= 0.123 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.89D-04 MaxDP=1.63D-02 OVMax= 1.23D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.67458365799 Delta-E= -0.002825178860 Rises=F Damp=F DIIS: error= 3.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67458365799 IErMin= 2 ErrMin= 3.06D-04 ErrMax= 3.06D-04 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 1.07D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: -0.558D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.556D-01 0.106D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.70D-05 MaxDP=2.47D-03 DE=-2.83D-03 OVMax= 4.18D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67459689629 Delta-E= -0.000013238295 Rises=F Damp=F DIIS: error= 3.07D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67459689629 IErMin= 2 ErrMin= 3.06D-04 ErrMax= 3.07D-04 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 1.31D-05 IDIUse=3 WtCom= 3.63D-01 WtEn= 6.37D-01 Coeff-Com: -0.405D-01 0.613D+00 0.427D+00 Coeff-En: 0.000D+00 0.314D+00 0.686D+00 Coeff: -0.147D-01 0.423D+00 0.592D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.98D-05 MaxDP=2.32D-03 DE=-1.32D-05 OVMax= 3.18D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67461396225 Delta-E= -0.000017065965 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67461396225 IErMin= 4 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 6.38D-06 BMatP= 1.31D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.104D-01 0.125D+00 0.375D+00 0.510D+00 Coeff-En: 0.000D+00 0.000D+00 0.271D+00 0.729D+00 Coeff: -0.103D-01 0.125D+00 0.375D+00 0.510D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=7.81D-04 DE=-1.71D-05 OVMax= 1.04D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.67462193256 Delta-E= -0.000007970306 Rises=F Damp=F DIIS: error= 3.66D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67462193256 IErMin= 5 ErrMin= 3.66D-05 ErrMax= 3.66D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 6.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02 0.811D-02 0.173D+00 0.287D+00 0.534D+00 Coeff: -0.175D-02 0.811D-02 0.173D+00 0.287D+00 0.534D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=1.08D-04 DE=-7.97D-06 OVMax= 1.48D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.67462207368 Delta-E= -0.000000141123 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67462207368 IErMin= 6 ErrMin= 2.02D-05 ErrMax= 2.02D-05 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.109D-01 0.600D-01 0.111D+00 0.327D+00 0.512D+00 Coeff: 0.230D-03-0.109D-01 0.600D-01 0.111D+00 0.327D+00 0.512D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.80D-07 MaxDP=5.07D-05 DE=-1.41D-07 OVMax= 5.06D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67462209633 Delta-E= -0.000000022645 Rises=F Damp=F DIIS: error= 6.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67462209633 IErMin= 7 ErrMin= 6.31D-06 ErrMax= 6.31D-06 EMaxC= 1.00D-01 BMatC= 2.78D-09 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-03-0.716D-02 0.116D-01 0.265D-01 0.122D+00 0.313D+00 Coeff-Com: 0.534D+00 Coeff: 0.343D-03-0.716D-02 0.116D-01 0.265D-01 0.122D+00 0.313D+00 Coeff: 0.534D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=1.36D-05 DE=-2.26D-08 OVMax= 1.78D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.67462209924 Delta-E= -0.000000002913 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67462209924 IErMin= 8 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 2.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-03-0.256D-02-0.410D-03 0.245D-02 0.287D-01 0.110D+00 Coeff-Com: 0.292D+00 0.570D+00 Coeff: 0.150D-03-0.256D-02-0.410D-03 0.245D-02 0.287D-01 0.110D+00 Coeff: 0.292D+00 0.570D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=3.93D-06 DE=-2.91D-09 OVMax= 9.33D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67462209959 Delta-E= -0.000000000347 Rises=F Damp=F DIIS: error= 4.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67462209959 IErMin= 9 ErrMin= 4.55D-07 ErrMax= 4.55D-07 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 2.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-04-0.450D-03-0.136D-02-0.152D-02-0.395D-04 0.151D-01 Coeff-Com: 0.765D-01 0.273D+00 0.638D+00 Coeff: 0.355D-04-0.450D-03-0.136D-02-0.152D-02-0.395D-04 0.151D-01 Coeff: 0.765D-01 0.273D+00 0.638D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.47D-08 MaxDP=1.06D-06 DE=-3.47D-10 OVMax= 2.83D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67462209961 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67462209961 IErMin=10 ErrMin= 1.76D-07 ErrMax= 1.76D-07 EMaxC= 1.00D-01 BMatC= 2.81D-12 BMatP= 1.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D-05-0.644D-05-0.770D-03-0.121D-02-0.249D-02-0.100D-02 Coeff-Com: 0.154D-01 0.984D-01 0.368D+00 0.523D+00 Coeff: 0.559D-05-0.644D-05-0.770D-03-0.121D-02-0.249D-02-0.100D-02 Coeff: 0.154D-01 0.984D-01 0.368D+00 0.523D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=5.68D-07 DE=-1.86D-11 OVMax= 1.19D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.67462209962 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.68D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.67462209962 IErMin=11 ErrMin= 3.68D-08 ErrMax= 3.68D-08 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 2.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-05 0.524D-04-0.212D-03-0.412D-03-0.125D-02-0.237D-02 Coeff-Com: -0.181D-02 0.165D-01 0.107D+00 0.246D+00 0.637D+00 Coeff: -0.152D-05 0.524D-04-0.212D-03-0.412D-03-0.125D-02-0.237D-02 Coeff: -0.181D-02 0.165D-01 0.107D+00 0.246D+00 0.637D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.38D-09 MaxDP=9.87D-08 DE=-9.55D-12 OVMax= 2.25D-07 SCF Done: E(RB+HF-LYP) = -1268.67462210 A.U. after 11 cycles Convg = 0.4376D-08 -V/T = 3.0308 S**2 = 0.0000 KE= 6.247014289431D+02 PE=-6.070624563100D+03 EE= 2.516961576420D+03 Leave Link 502 at Fri Jul 18 01:41:55 2008, MaxMem= 1009254400 cpu: 415.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4200 LenP2D= 17027. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 01:42:12 2008, MaxMem= 1009254400 cpu: 27.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 01:42:23 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 01:43:19 2008, MaxMem= 1009254400 cpu: 179.4 (Enter /share/apps//g03/l716.exe) Dipole = 9.75690854D+00 2.29065013D-02-5.01890937D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470401 0.000908909 -0.000511109 2 6 0.000261694 0.000928515 -0.000067455 3 6 0.000124631 -0.000644282 -0.000468319 4 6 -0.000412516 0.000257627 0.000712191 5 6 0.000273916 -0.000296935 -0.000303659 6 7 -0.000418232 -0.001489365 0.000354511 7 1 -0.000236592 0.000001425 0.000412329 8 1 0.000056448 0.000044203 -0.000086078 9 1 -0.000266357 -0.000425409 0.000307535 10 1 0.000011676 0.000194965 0.000048124 11 1 0.000247689 0.000524230 -0.000279580 12 47 -0.000751869 0.000189458 0.000256073 13 47 0.000362387 -0.000245855 -0.000147013 14 47 0.000755267 0.000181351 -0.000040702 15 47 -0.000260424 -0.000114780 -0.000158297 16 47 -0.000171715 -0.000040774 0.000442722 17 47 -0.000364203 0.000038009 -0.000303891 18 47 0.000317798 -0.000011293 -0.000167381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001489365 RMS 0.000422196 Leave Link 716 at Fri Jul 18 01:43:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001165130 RMS 0.000294980 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 1.60D+00 RLast= 2.35D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00111 0.00193 0.00233 0.00235 0.00256 Eigenvalues --- 0.00698 0.01363 0.01838 0.01977 0.02002 Eigenvalues --- 0.02016 0.02056 0.02078 0.02088 0.02162 Eigenvalues --- 0.02180 0.04014 0.06989 0.07278 0.08729 Eigenvalues --- 0.08880 0.09523 0.09992 0.11543 0.13499 Eigenvalues --- 0.16000 0.16000 0.16005 0.16085 0.16170 Eigenvalues --- 0.21999 0.22026 0.23598 0.23955 0.24872 Eigenvalues --- 0.25110 0.28805 0.35411 0.35546 0.35665 Eigenvalues --- 0.35831 0.37871 0.41791 0.43578 0.44667 Eigenvalues --- 0.47594 0.51064 0.619451000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.74771458D-05. Quartic linear search produced a step of 0.27614. Iteration 1 RMS(Cart)= 0.06646528 RMS(Int)= 0.00333718 Iteration 2 RMS(Cart)= 0.00394939 RMS(Int)= 0.00020076 Iteration 3 RMS(Cart)= 0.00001692 RMS(Int)= 0.00020044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65087 0.00019 -0.00024 -0.00011 -0.00035 2.65053 R2 2.57959 -0.00117 0.00044 -0.00058 -0.00014 2.57945 R3 2.05024 0.00000 -0.00001 0.00001 0.00000 2.05024 R4 2.66156 -0.00043 0.00023 -0.00020 0.00003 2.66158 R5 2.04887 0.00058 -0.00011 0.00058 0.00047 2.04934 R6 2.65936 0.00017 -0.00019 0.00007 -0.00012 2.65925 R7 2.05101 0.00047 -0.00010 0.00046 0.00037 2.05137 R8 2.64978 0.00092 0.00003 0.00091 0.00094 2.65072 R9 2.04990 0.00020 -0.00004 0.00020 0.00016 2.05006 R10 2.57513 0.00051 -0.00028 0.00019 -0.00009 2.57504 R11 2.04864 0.00064 -0.00010 0.00065 0.00055 2.04919 R12 4.24776 0.00004 0.00029 0.00047 0.00076 4.24853 R13 5.08051 0.00023 -0.00201 -0.00185 -0.00397 5.07654 R14 5.37726 0.00067 -0.00207 0.01138 0.00988 5.38714 R15 9.25028 -0.00008 -0.00260 0.00908 0.00603 9.25631 R16 5.22707 -0.00027 0.00241 0.00025 0.00267 5.22974 R17 5.21863 -0.00035 0.00440 0.00350 0.00821 5.22684 R18 5.14190 -0.00039 -0.00275 -0.00519 -0.00776 5.13414 R19 9.65097 0.00029 0.03206 -0.00708 0.02475 9.67572 R20 5.36909 -0.00004 0.00985 0.00826 0.01835 5.38743 R21 5.04369 -0.00014 0.00379 0.00131 0.00509 5.04879 A1 2.13120 0.00022 -0.00001 0.00018 0.00018 2.13137 A2 2.11263 0.00001 0.00020 0.00033 0.00054 2.11317 A3 2.03935 -0.00023 -0.00020 -0.00051 -0.00071 2.03864 A4 2.07587 0.00023 0.00000 0.00022 0.00022 2.07609 A5 2.08952 -0.00005 0.00003 0.00009 0.00012 2.08965 A6 2.11779 -0.00018 -0.00003 -0.00031 -0.00035 2.11744 A7 2.07565 -0.00006 -0.00004 -0.00006 -0.00010 2.07555 A8 2.10404 -0.00004 -0.00005 -0.00025 -0.00030 2.10374 A9 2.10350 0.00010 0.00009 0.00030 0.00040 2.10389 A10 2.07713 -0.00027 0.00005 -0.00024 -0.00019 2.07694 A11 2.11633 0.00017 -0.00007 0.00025 0.00018 2.11651 A12 2.08972 0.00010 0.00002 -0.00001 0.00001 2.08973 A13 2.13191 -0.00012 0.00008 -0.00003 0.00004 2.13196 A14 2.11325 -0.00001 -0.00011 -0.00030 -0.00041 2.11284 A15 2.03802 0.00013 0.00004 0.00033 0.00036 2.03839 A16 2.07461 0.00000 -0.00008 -0.00007 -0.00015 2.07445 A17 2.10368 -0.00004 0.00003 0.00029 0.00032 2.10400 A18 2.10450 0.00004 0.00007 -0.00021 -0.00014 2.10435 A19 2.81171 0.00030 -0.00019 0.00190 0.00163 2.81334 A20 2.42608 -0.00013 -0.00078 -0.00080 -0.00154 2.42453 A21 1.92542 -0.00014 -0.00191 -0.00091 -0.00293 1.92249 A22 1.54596 -0.00016 0.00212 -0.00087 0.00139 1.54735 A23 3.09188 -0.00032 -0.00402 -0.00459 -0.00854 3.08334 A24 1.62339 -0.00025 0.00364 0.00413 0.00730 1.63069 A25 1.98475 -0.00048 0.00036 -0.00263 -0.00317 1.98158 A26 1.11380 -0.00041 0.00017 -0.00125 0.00008 1.11389 A27 1.50075 -0.00065 -0.00597 -0.00813 -0.01390 1.48685 A28 1.45998 0.00074 -0.01046 -0.00395 -0.01456 1.44542 A29 1.07849 0.00087 -0.00258 -0.00265 -0.00508 1.07341 D1 -0.00043 0.00001 -0.00057 0.00134 0.00077 0.00034 D2 3.13847 0.00002 -0.00030 0.00070 0.00040 3.13887 D3 -3.13879 0.00000 -0.00003 0.00003 0.00000 -3.13880 D4 0.00011 0.00001 0.00023 -0.00061 -0.00038 -0.00027 D5 0.00097 -0.00002 0.00033 -0.00104 -0.00072 0.00026 D6 -3.11037 -0.00002 -0.00007 -0.00155 -0.00163 -3.11200 D7 3.13946 -0.00001 -0.00019 0.00022 0.00003 3.13950 D8 0.02812 -0.00001 -0.00058 -0.00030 -0.00088 0.02724 D9 -0.00058 0.00000 0.00015 -0.00008 0.00007 -0.00050 D10 3.13916 0.00001 0.00043 -0.00089 -0.00046 3.13870 D11 -3.13943 -0.00001 -0.00012 0.00058 0.00045 -3.13898 D12 0.00031 0.00000 0.00016 -0.00024 -0.00008 0.00023 D13 0.00102 -0.00002 0.00048 -0.00140 -0.00093 0.00009 D14 3.14046 -0.00001 0.00034 -0.00084 -0.00050 3.13997 D15 -3.13872 -0.00002 0.00020 -0.00059 -0.00039 -3.13912 D16 0.00072 -0.00001 0.00006 -0.00002 0.00004 0.00076 D17 -0.00049 0.00001 -0.00074 0.00176 0.00102 0.00053 D18 3.14004 -0.00002 0.00013 -0.00078 -0.00065 3.13939 D19 -3.13997 0.00001 -0.00061 0.00120 0.00059 -3.13938 D20 0.00056 -0.00002 0.00027 -0.00134 -0.00107 -0.00051 D21 -0.00050 0.00001 0.00034 -0.00054 -0.00020 -0.00070 D22 3.11083 0.00000 0.00074 -0.00001 0.00072 3.11155 D23 -3.14108 0.00003 -0.00050 0.00190 0.00140 -3.13967 D24 -0.02975 0.00003 -0.00010 0.00242 0.00232 -0.02743 D25 1.66651 -0.00001 0.00165 -0.00219 -0.00052 1.66599 D26 -1.47818 -0.00014 -0.00369 -0.02359 -0.02716 -1.50534 D27 -1.45008 0.00005 -0.00057 -0.01729 -0.01801 -1.46809 D28 -1.44431 -0.00001 0.00125 -0.00271 -0.00144 -1.44576 D29 1.69418 -0.00014 -0.00409 -0.02411 -0.02809 1.66610 D30 1.72228 0.00005 -0.00098 -0.01782 -0.01894 1.70334 D31 -2.92962 -0.00012 -0.02007 -0.03562 -0.05565 -2.98526 D32 -2.71479 -0.00005 -0.02563 -0.01722 -0.04288 -2.75766 D33 0.22008 -0.00011 -0.02079 -0.04055 -0.06133 0.15875 D34 0.43491 -0.00003 -0.02635 -0.02216 -0.04856 0.38635 D35 2.19600 -0.00012 -0.00764 -0.01939 -0.02682 2.16917 D36 2.35759 0.00008 -0.00719 0.00717 -0.00026 2.35733 D37 -0.82971 -0.00017 -0.00766 -0.07273 -0.08018 -0.90990 D38 -0.64063 -0.00027 -0.02103 -0.08430 -0.10551 -0.74614 Item Value Threshold Converged? Maximum Force 0.001165 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.476744 0.001800 NO RMS Displacement 0.068806 0.001200 NO Predicted change in Energy=-4.702229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 01:43:41 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922667 -0.240778 0.216377 2 6 0 0.191547 -0.092673 1.404153 3 6 0 0.130067 1.175777 2.013237 4 6 0 0.804873 2.253541 1.410485 5 6 0 1.517100 2.031227 0.222684 6 7 0 1.576981 0.804828 -0.368230 7 1 0 -0.430623 1.320074 2.931498 8 1 0 0.990850 -1.201460 -0.283162 9 1 0 -0.315717 -0.949509 1.833780 10 1 0 0.781734 3.246826 1.846076 11 1 0 2.047337 2.838071 -0.271019 12 47 0 2.686554 0.520661 -2.302811 13 47 0 3.249341 0.479939 -4.929274 14 47 0 5.262890 -0.305626 -3.200878 15 47 0 7.182891 -1.215318 -1.429894 16 47 0 7.985456 -0.890417 -4.005103 17 47 0 10.495183 -0.315776 -5.229326 18 47 0 8.579596 -1.438864 -6.714990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402599 0.000000 3 C 2.421476 1.408449 0.000000 4 C 2.767922 2.425062 1.407213 0.000000 5 C 2.348488 2.768377 2.421102 1.402699 0.000000 6 N 1.364985 2.422040 2.811147 2.420485 1.362651 7 H 3.411675 2.171573 1.085540 2.170550 3.411310 8 H 1.084941 2.171480 3.415501 3.852279 3.314074 9 H 2.156823 1.084465 2.178938 3.419712 3.852225 10 H 3.852163 3.419922 2.177580 1.084846 2.157277 11 H 3.313872 3.852196 3.414231 2.170910 1.084385 12 Ag 3.168185 4.510302 5.058960 4.509120 3.166632 13 Ag 5.693028 7.056223 7.642808 7.022367 5.652418 14 Ag 5.524435 6.853480 7.465081 6.905645 5.586824 15 Ag 6.546018 7.626995 8.204561 7.796144 6.735893 16 Ag 8.253842 9.520581 10.109239 9.527531 8.261344 17 Ag 11.013373 12.256335 12.732442 12.024583 10.762844 18 Ag 10.397491 11.751259 12.426296 11.836533 10.490553 6 7 8 9 10 6 N 0.000000 7 H 3.896685 0.000000 8 H 2.091884 4.325823 0.000000 9 H 3.392470 2.523726 2.500407 0.000000 10 H 3.391006 2.521968 4.936054 4.337486 0.000000 11 H 2.089201 4.324432 4.175418 4.935582 2.500185 12 Ag 2.248223 6.144415 3.149618 5.318497 5.317290 13 Ag 4.868826 8.720074 5.432701 7.777651 7.723349 14 Ag 4.779428 8.524378 5.250326 7.542097 7.627085 15 Ag 6.052632 9.133211 6.297346 8.182380 8.462714 16 Ag 7.561035 11.128031 7.929319 10.149163 10.161037 17 Ag 10.218627 13.734929 10.750876 12.929217 12.534135 18 Ag 9.713503 13.485196 9.950570 12.346964 12.492165 11 12 13 14 15 11 H 0.000000 12 Ag 3.147565 0.000000 13 Ag 5.357699 2.686391 0.000000 14 Ag 5.367186 2.850752 2.767462 0.000000 15 Ag 6.644311 4.898230 5.531037 2.765922 0.000000 16 Ag 7.943945 5.741716 5.016249 2.898468 2.716867 17 Ag 10.290659 8.380860 7.295576 5.611737 5.120170 18 Ag 10.123603 7.618071 5.939882 4.963239 5.471105 16 17 18 16 Ag 0.000000 17 Ag 2.850907 0.000000 18 Ag 2.827947 2.671704 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2360121 0.0497201 0.0429385 Leave Link 202 at Fri Jul 18 01:43:52 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1658.5991053580 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 01:44:02 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4196 LenP2D= 17014. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1153 NPtTot= 220482 NUsed= 228626 NTot= 228658 NSgBfM= 226 226 227 227. Leave Link 302 at Fri Jul 18 01:44:18 2008, MaxMem= 1009254400 cpu: 17.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 01:44:29 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10287.6982594034 Leave Link 401 at Fri Jul 18 01:44:48 2008, MaxMem= 1009254400 cpu: 32.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228625 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372851061. IEnd= 436589 IEndB= 436589 NGot=1009254400 MDV= 643618588 LenX= 643618588 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67309520707 DIIS: error= 1.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67309520707 IErMin= 1 ErrMin= 1.55D-03 ErrMax= 1.55D-03 EMaxC= 1.00D-01 BMatC= 5.35D-04 BMatP= 5.35D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 GapD= 0.096 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.11D-04 MaxDP=1.22D-02 OVMax= 1.11D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.67385177915 Delta-E= -0.000756572080 Rises=F Damp=T DIIS: error= 8.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67385177915 IErMin= 2 ErrMin= 8.17D-04 ErrMax= 8.17D-04 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 5.35D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.17D-03 Coeff-Com: -0.111D+01 0.211D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+01 0.210D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.03D-04 MaxDP=7.19D-03 DE=-7.57D-04 OVMax= 2.07D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67467795636 Delta-E= -0.000826177213 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67467795636 IErMin= 3 ErrMin= 1.53D-04 ErrMax= 1.53D-04 EMaxC= 1.00D-01 BMatC= 5.11D-06 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: -0.597D+00 0.112D+01 0.477D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.596D+00 0.112D+01 0.477D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=7.57D-04 DE=-8.26D-04 OVMax= 9.97D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67468421385 Delta-E= -0.000006257487 Rises=F Damp=F DIIS: error= 4.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67468421385 IErMin= 4 ErrMin= 4.76D-05 ErrMax= 4.76D-05 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 5.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D+00 0.188D+00 0.218D+00 0.696D+00 Coeff: -0.102D+00 0.188D+00 0.218D+00 0.696D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.96D-06 MaxDP=1.39D-04 DE=-6.26D-06 OVMax= 2.50D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67468457406 Delta-E= -0.000000360205 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67468457406 IErMin= 5 ErrMin= 2.40D-05 ErrMax= 2.40D-05 EMaxC= 1.00D-01 BMatC= 5.27D-08 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-02 0.113D-01 0.832D-01 0.376D+00 0.536D+00 Coeff: -0.695D-02 0.113D-01 0.832D-01 0.376D+00 0.536D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=5.91D-05 DE=-3.60D-07 OVMax= 1.18D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.67468463352 Delta-E= -0.000000059465 Rises=F Damp=F DIIS: error= 8.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67468463352 IErMin= 6 ErrMin= 8.35D-06 ErrMax= 8.35D-06 EMaxC= 1.00D-01 BMatC= 6.09D-09 BMatP= 5.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.758D-02-0.149D-01 0.225D-01 0.131D+00 0.298D+00 0.556D+00 Coeff: 0.758D-02-0.149D-01 0.225D-01 0.131D+00 0.298D+00 0.556D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.69D-07 MaxDP=1.78D-05 DE=-5.95D-08 OVMax= 3.81D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67468463996 Delta-E= -0.000000006435 Rises=F Damp=F DIIS: error= 3.49D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67468463996 IErMin= 7 ErrMin= 3.49D-06 ErrMax= 3.49D-06 EMaxC= 1.00D-01 BMatC= 9.39D-10 BMatP= 6.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-02-0.961D-02 0.243D-02 0.299D-01 0.111D+00 0.334D+00 Coeff-Com: 0.528D+00 Coeff: 0.503D-02-0.961D-02 0.243D-02 0.299D-01 0.111D+00 0.334D+00 Coeff: 0.528D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=9.23D-06 DE=-6.44D-09 OVMax= 9.44D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67468464085 Delta-E= -0.000000000899 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67468464085 IErMin= 8 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 9.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-02-0.402D-02-0.115D-02 0.367D-02 0.330D-01 0.137D+00 Coeff-Com: 0.323D+00 0.506D+00 Coeff: 0.212D-02-0.402D-02-0.115D-02 0.367D-02 0.330D-01 0.137D+00 Coeff: 0.323D+00 0.506D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.75D-08 MaxDP=3.22D-06 DE=-8.99D-10 OVMax= 4.32D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67468464099 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 3.18D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67468464099 IErMin= 9 ErrMin= 3.18D-07 ErrMax= 3.18D-07 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-03-0.912D-03-0.922D-03-0.187D-02 0.234D-02 0.274D-01 Coeff-Com: 0.105D+00 0.291D+00 0.578D+00 Coeff: 0.488D-03-0.912D-03-0.922D-03-0.187D-02 0.234D-02 0.274D-01 Coeff: 0.105D+00 0.291D+00 0.578D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=7.29D-07 DE=-1.41D-10 OVMax= 1.84D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67468464100 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 7.04D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67468464100 IErMin=10 ErrMin= 7.04D-08 ErrMax= 7.04D-08 EMaxC= 1.00D-01 BMatC= 9.68D-13 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-04-0.125D-03-0.390D-03-0.146D-02-0.146D-02 0.327D-02 Coeff-Com: 0.252D-01 0.106D+00 0.311D+00 0.558D+00 Coeff: 0.696D-04-0.125D-03-0.390D-03-0.146D-02-0.146D-02 0.327D-02 Coeff: 0.252D-01 0.106D+00 0.311D+00 0.558D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=3.79D-07 DE=-5.00D-12 OVMax= 6.99D-07 Cycle 11 Pass 1 IDiag 1: E= -1268.67468464100 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.89D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.67468464100 IErMin=11 ErrMin= 1.89D-08 ErrMax= 1.89D-08 EMaxC= 1.00D-01 BMatC= 6.45D-14 BMatP= 9.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-04 0.626D-04-0.658D-04-0.466D-03-0.104D-02-0.213D-02 Coeff-Com: -0.132D-02 0.136D-01 0.785D-01 0.254D+00 0.659D+00 Coeff: -0.321D-04 0.626D-04-0.658D-04-0.466D-03-0.104D-02-0.213D-02 Coeff: -0.132D-02 0.136D-01 0.785D-01 0.254D+00 0.659D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.61D-09 MaxDP=6.67D-08 DE= 3.18D-12 OVMax= 1.50D-07 SCF Done: E(RB+HF-LYP) = -1268.67468464 A.U. after 11 cycles Convg = 0.2612D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.247000888931D+02 PE=-6.067275763708D+03 EE= 2.515301884816D+03 Leave Link 502 at Fri Jul 18 01:46:43 2008, MaxMem= 1009254400 cpu: 414.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4196 LenP2D= 17014. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 01:47:00 2008, MaxMem= 1009254400 cpu: 27.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 01:47:11 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 01:48:07 2008, MaxMem= 1009254400 cpu: 179.3 (Enter /share/apps//g03/l716.exe) Dipole = 9.76510528D+00-2.42743886D-02-5.03449108D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612445 0.000784353 -0.000568438 2 6 0.000066258 0.000747586 0.000097647 3 6 0.000025579 -0.000619312 -0.000399030 4 6 -0.000169458 0.000212446 0.000465712 5 6 0.000062331 -0.000013783 -0.000158907 6 7 -0.000370165 -0.001272618 0.000328372 7 1 -0.000150218 0.000011762 0.000301122 8 1 -0.000002169 0.000006399 -0.000029704 9 1 -0.000173175 -0.000306718 0.000215956 10 1 0.000020371 0.000141221 0.000019684 11 1 0.000207427 0.000344638 -0.000175342 12 47 -0.000569982 0.000114832 0.000346268 13 47 0.000508360 -0.000208815 -0.000222105 14 47 0.000556450 -0.000017781 0.000104816 15 47 -0.000520183 0.000000744 -0.000001930 16 47 0.000236942 0.000225092 0.000278702 17 47 -0.000897632 -0.000169329 -0.000287902 18 47 0.000556816 0.000019284 -0.000314922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272618 RMS 0.000385493 Leave Link 716 at Fri Jul 18 01:48:18 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001584884 RMS 0.000329029 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 1.33D+00 RLast= 1.83D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00057 0.00174 0.00232 0.00237 0.00260 Eigenvalues --- 0.00684 0.01363 0.01919 0.01977 0.02002 Eigenvalues --- 0.02015 0.02055 0.02078 0.02093 0.02161 Eigenvalues --- 0.02202 0.04867 0.06909 0.08002 0.08669 Eigenvalues --- 0.08960 0.09454 0.09991 0.11580 0.14993 Eigenvalues --- 0.16000 0.16000 0.16002 0.16079 0.16299 Eigenvalues --- 0.22010 0.22033 0.23649 0.23791 0.24870 Eigenvalues --- 0.25098 0.33154 0.35412 0.35546 0.35666 Eigenvalues --- 0.35832 0.37773 0.41790 0.43341 0.44839 Eigenvalues --- 0.47329 0.50935 0.560541000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.43847092D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15080752 RMS(Int)= 0.02757921 Iteration 2 RMS(Cart)= 0.08255566 RMS(Int)= 0.00639434 Iteration 3 RMS(Cart)= 0.00597237 RMS(Int)= 0.00137622 Iteration 4 RMS(Cart)= 0.00002779 RMS(Int)= 0.00137618 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00137618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65053 0.00025 -0.00069 0.00012 -0.00057 2.64996 R2 2.57945 -0.00102 -0.00028 -0.00049 -0.00076 2.57868 R3 2.05024 0.00001 0.00000 0.00006 0.00006 2.05030 R4 2.66158 -0.00041 0.00005 -0.00026 -0.00021 2.66137 R5 2.04934 0.00041 0.00095 0.00001 0.00096 2.05030 R6 2.65925 0.00021 -0.00023 0.00032 0.00008 2.65933 R7 2.05137 0.00033 0.00073 0.00000 0.00073 2.05210 R8 2.65072 0.00056 0.00188 -0.00017 0.00171 2.65243 R9 2.05006 0.00013 0.00032 -0.00003 0.00029 2.05035 R10 2.57504 0.00049 -0.00018 0.00027 0.00010 2.57514 R11 2.04919 0.00044 0.00110 -0.00004 0.00106 2.05025 R12 4.24853 0.00001 0.00153 0.00057 0.00209 4.25062 R13 5.07654 0.00038 -0.00794 0.00242 -0.00578 5.07077 R14 5.38714 0.00046 0.01977 -0.00251 0.02023 5.40737 R15 9.25631 -0.00013 0.01206 -0.01912 -0.00943 9.24689 R16 5.22974 -0.00037 0.00535 -0.00168 0.00356 5.23330 R17 5.22684 -0.00057 0.01642 -0.00429 0.01359 5.24042 R18 5.13414 -0.00023 -0.01552 0.00130 -0.01280 5.12133 R19 9.67572 0.00044 0.04950 0.06584 0.11362 9.78934 R20 5.38743 -0.00038 0.03669 0.01048 0.04892 5.43636 R21 5.04879 -0.00024 0.01019 -0.00107 0.00912 5.05791 A1 2.13137 0.00015 0.00035 -0.00001 0.00034 2.13171 A2 2.11317 -0.00005 0.00107 -0.00049 0.00058 2.11375 A3 2.03864 -0.00011 -0.00142 0.00050 -0.00092 2.03772 A4 2.07609 0.00015 0.00045 -0.00014 0.00031 2.07640 A5 2.08965 -0.00004 0.00024 0.00000 0.00025 2.08989 A6 2.11744 -0.00011 -0.00069 0.00014 -0.00055 2.11689 A7 2.07555 -0.00002 -0.00019 0.00019 0.00000 2.07555 A8 2.10374 -0.00002 -0.00060 -0.00011 -0.00071 2.10303 A9 2.10389 0.00005 0.00079 -0.00008 0.00071 2.10460 A10 2.07694 -0.00020 -0.00038 -0.00010 -0.00048 2.07646 A11 2.11651 0.00014 0.00036 0.00036 0.00072 2.11724 A12 2.08973 0.00006 0.00002 -0.00026 -0.00025 2.08948 A13 2.13196 -0.00011 0.00009 -0.00023 -0.00014 2.13181 A14 2.11284 0.00002 -0.00082 0.00002 -0.00080 2.11204 A15 2.03839 0.00009 0.00072 0.00022 0.00094 2.03933 A16 2.07445 0.00003 -0.00031 0.00029 -0.00002 2.07443 A17 2.10400 -0.00010 0.00064 -0.00079 -0.00015 2.10385 A18 2.10435 0.00007 -0.00028 0.00053 0.00025 2.10460 A19 2.81334 0.00031 0.00326 0.00186 0.00441 2.81774 A20 2.42453 -0.00014 -0.00309 -0.00179 -0.00485 2.41968 A21 1.92249 -0.00009 -0.00587 -0.00378 -0.01023 1.91226 A22 1.54735 -0.00022 0.00278 0.00198 0.00540 1.55275 A23 3.08334 0.00011 -0.01708 -0.00469 -0.02138 3.06196 A24 1.63069 -0.00034 0.01460 0.00829 0.01908 1.64978 A25 1.98158 -0.00057 -0.00633 -0.00510 -0.01726 1.96432 A26 1.11389 -0.00040 0.00017 0.00184 0.01046 1.12435 A27 1.48685 -0.00063 -0.02780 -0.01783 -0.04457 1.44229 A28 1.44542 0.00133 -0.02912 -0.01985 -0.05040 1.39502 A29 1.07341 0.00158 -0.01016 0.00537 -0.00333 1.07008 D1 0.00034 -0.00002 0.00155 -0.00232 -0.00077 -0.00043 D2 3.13887 0.00001 0.00080 -0.00124 -0.00045 3.13842 D3 -3.13880 0.00000 -0.00001 -0.00013 -0.00013 -3.13893 D4 -0.00027 0.00003 -0.00076 0.00095 0.00019 -0.00008 D5 0.00026 0.00001 -0.00143 0.00163 0.00020 0.00046 D6 -3.11200 0.00000 -0.00325 0.00033 -0.00292 -3.11491 D7 3.13950 -0.00001 0.00006 -0.00047 -0.00041 3.13908 D8 0.02724 -0.00002 -0.00176 -0.00177 -0.00353 0.02371 D9 -0.00050 0.00001 0.00014 0.00057 0.00071 0.00021 D10 3.13870 0.00003 -0.00092 0.00171 0.00079 3.13949 D11 -3.13898 -0.00002 0.00090 -0.00052 0.00038 -3.13860 D12 0.00023 0.00000 -0.00016 0.00061 0.00045 0.00068 D13 0.00009 0.00002 -0.00185 0.00173 -0.00012 -0.00003 D14 3.13997 0.00001 -0.00099 0.00105 0.00006 3.14003 D15 -3.13912 -0.00001 -0.00079 0.00059 -0.00019 -3.13931 D16 0.00076 -0.00001 0.00007 -0.00009 -0.00001 0.00075 D17 0.00053 -0.00003 0.00203 -0.00250 -0.00047 0.00006 D18 3.13939 0.00000 -0.00130 0.00061 -0.00069 3.13870 D19 -3.13938 -0.00002 0.00119 -0.00183 -0.00064 -3.14002 D20 -0.00051 0.00001 -0.00215 0.00128 -0.00087 -0.00138 D21 -0.00070 0.00002 -0.00039 0.00082 0.00043 -0.00027 D22 3.11155 0.00002 0.00145 0.00210 0.00354 3.11509 D23 -3.13967 -0.00001 0.00281 -0.00216 0.00065 -3.13902 D24 -0.02743 -0.00001 0.00464 -0.00088 0.00376 -0.02367 D25 1.66599 0.00000 -0.00103 -0.01051 -0.01141 1.65458 D26 -1.50534 -0.00003 -0.05432 -0.04390 -0.09741 -1.60275 D27 -1.46809 -0.00009 -0.03602 -0.03558 -0.07256 -1.54065 D28 -1.44576 -0.00001 -0.00289 -0.01182 -0.01457 -1.46033 D29 1.66610 -0.00003 -0.05617 -0.04522 -0.10057 1.56552 D30 1.70334 -0.00009 -0.03787 -0.03690 -0.07572 1.62762 D31 -2.98526 0.00005 -0.11129 -0.05338 -0.16432 3.13360 D32 -2.75766 -0.00010 -0.08575 -0.05725 -0.14304 -2.90071 D33 0.15875 0.00002 -0.12265 -0.06148 -0.18381 -0.02506 D34 0.38635 -0.00013 -0.09711 -0.06535 -0.16253 0.22382 D35 2.16917 0.00003 -0.05365 -0.03232 -0.08383 2.08534 D36 2.35733 -0.00007 -0.00051 -0.02146 -0.02425 2.33308 D37 -0.90990 -0.00030 -0.16037 -0.10247 -0.26167 -1.17157 D38 -0.74614 -0.00029 -0.21102 -0.13415 -0.34606 -1.09220 Item Value Threshold Converged? Maximum Force 0.001585 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 1.414919 0.001800 NO RMS Displacement 0.220310 0.001200 NO Predicted change in Energy=-7.307882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 01:48:29 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.903052 -0.232103 0.160528 2 6 0 0.169275 -0.140192 1.351982 3 6 0 0.113448 1.095622 2.025082 4 6 0 0.795948 2.198945 1.479883 5 6 0 1.510360 2.032856 0.283164 6 7 0 1.564856 0.837453 -0.368759 7 1 0 -0.449119 1.195214 2.948571 8 1 0 0.967354 -1.166239 -0.387575 9 1 0 -0.344688 -1.014954 1.736431 10 1 0 0.777835 3.169144 1.965282 11 1 0 2.046102 2.861629 -0.167634 12 47 0 2.683700 0.642657 -2.310337 13 47 0 3.266711 0.714018 -4.928598 14 47 0 5.326611 0.019457 -3.212886 15 47 0 7.261335 -0.840539 -1.421963 16 47 0 7.982969 -0.883201 -4.033864 17 47 0 10.363533 -0.281638 -5.532859 18 47 0 8.719444 -2.187607 -6.442847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402298 0.000000 3 C 2.421341 1.408338 0.000000 4 C 2.768062 2.425003 1.407257 0.000000 5 C 2.348170 2.768216 2.421581 1.403605 0.000000 6 N 1.364581 2.421650 2.811355 2.421231 1.362703 7 H 3.411567 2.171363 1.085925 2.171340 3.412565 8 H 1.084971 2.171581 3.415566 3.852434 3.313451 9 H 2.157123 1.084973 2.178931 3.419944 3.852575 10 H 3.852441 3.420262 2.178183 1.085001 2.158070 11 H 3.314428 3.852615 3.414958 2.171715 1.084943 12 Ag 3.168768 4.510850 5.060360 4.511254 3.167906 13 Ag 5.690451 7.054748 7.644760 7.026970 5.655666 14 Ag 5.568759 6.889240 7.468033 6.877438 5.553369 15 Ag 6.580443 7.647390 8.168423 7.711057 6.651133 16 Ag 8.254821 9.519097 10.126990 9.568401 8.308717 17 Ag 11.041640 12.302193 12.809511 12.119015 10.842586 18 Ag 10.417511 11.749752 12.511938 12.033008 10.724850 6 7 8 9 10 6 N 0.000000 7 H 3.897277 0.000000 8 H 2.090968 4.325822 0.000000 9 H 3.392579 2.522902 2.501148 0.000000 10 H 3.391745 2.523624 4.936335 4.338100 0.000000 11 H 2.090296 4.325945 4.175618 4.936520 2.500479 12 Ag 2.249330 6.146218 3.148803 5.319317 5.319434 13 Ag 4.868642 8.722886 5.426167 7.775227 7.729666 14 Ag 4.786332 8.526724 5.328355 7.597984 7.577949 15 Ag 6.031150 9.093787 6.386723 8.237564 8.341868 16 Ag 7.588532 11.143353 7.911661 10.132301 10.213971 17 Ag 10.263382 13.821332 10.749169 12.963268 12.649728 18 Ag 9.860713 13.553773 9.889611 12.265161 12.746002 11 12 13 14 15 11 H 0.000000 12 Ag 3.149849 0.000000 13 Ag 5.363665 2.683334 0.000000 14 Ag 5.302192 2.861459 2.769344 0.000000 15 Ag 6.517518 4.893242 5.538064 2.773113 0.000000 16 Ag 8.013606 5.777632 5.059125 2.923189 2.710092 17 Ag 10.384865 8.379666 7.191755 5.553694 5.180296 18 Ag 10.459760 7.843356 6.359613 5.178329 5.399069 16 17 18 16 Ag 0.000000 17 Ag 2.876795 0.000000 18 Ag 2.836736 2.676532 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2380932 0.0482816 0.0426919 Leave Link 202 at Fri Jul 18 01:48:40 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1652.0575547388 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 01:48:50 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4189 LenP2D= 16975. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1153 NPtTot= 220482 NUsed= 228626 NTot= 228658 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 01:49:06 2008, MaxMem= 1009254400 cpu: 18.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 01:49:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10296.8692652283 Leave Link 401 at Fri Jul 18 01:49:36 2008, MaxMem= 1009254400 cpu: 31.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228625 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372851061. IEnd= 436589 IEndB= 436589 NGot=1009254400 MDV= 643618588 LenX= 643618588 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.65727848403 DIIS: error= 4.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.65727848403 IErMin= 1 ErrMin= 4.26D-03 ErrMax= 4.26D-03 EMaxC= 1.00D-01 BMatC= 5.77D-03 BMatP= 5.77D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 GapD= 0.142 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.61D-03 MaxDP=3.44D-02 OVMax= 3.16D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.67432741175 Delta-E= -0.017048927723 Rises=F Damp=F DIIS: error= 8.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67432741175 IErMin= 2 ErrMin= 8.47D-04 ErrMax= 8.47D-04 EMaxC= 1.00D-01 BMatC= 1.80D-04 BMatP= 5.77D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.47D-03 Coeff-Com: -0.120D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.119D-01 0.101D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.45D-04 MaxDP=6.79D-03 DE=-1.70D-02 OVMax= 1.04D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.67444011966 Delta-E= -0.000112707901 Rises=F Damp=F DIIS: error= 9.70D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67444011966 IErMin= 2 ErrMin= 8.47D-04 ErrMax= 9.70D-04 EMaxC= 1.00D-01 BMatC= 2.06D-04 BMatP= 1.80D-04 IDIUse=3 WtCom= 2.43D-01 WtEn= 7.57D-01 Coeff-Com: -0.351D-01 0.541D+00 0.494D+00 Coeff-En: 0.000D+00 0.358D+00 0.642D+00 Coeff: -0.853D-02 0.402D+00 0.606D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=6.16D-03 DE=-1.13D-04 OVMax= 6.81D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67462228711 Delta-E= -0.000182167458 Rises=F Damp=F DIIS: error= 3.42D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67462228711 IErMin= 4 ErrMin= 3.42D-04 ErrMax= 3.42D-04 EMaxC= 1.00D-01 BMatC= 4.64D-05 BMatP= 1.80D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.42D-03 Coeff-Com: -0.151D-01 0.175D+00 0.360D+00 0.480D+00 Coeff-En: 0.000D+00 0.000D+00 0.184D+00 0.816D+00 Coeff: -0.151D-01 0.174D+00 0.360D+00 0.482D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.75D-05 MaxDP=2.42D-03 DE=-1.82D-04 OVMax= 2.64D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.67467517746 Delta-E= -0.000052890342 Rises=F Damp=F DIIS: error= 5.66D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67467517746 IErMin= 5 ErrMin= 5.66D-05 ErrMax= 5.66D-05 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 4.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-02 0.276D-01 0.134D+00 0.253D+00 0.589D+00 Coeff: -0.374D-02 0.276D-01 0.134D+00 0.253D+00 0.589D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.93D-06 MaxDP=2.61D-04 DE=-5.29D-05 OVMax= 3.19D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.67467622494 Delta-E= -0.000001047487 Rises=F Damp=F DIIS: error= 3.86D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67467622494 IErMin= 6 ErrMin= 3.86D-05 ErrMax= 3.86D-05 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-03-0.464D-02 0.297D-01 0.777D-01 0.324D+00 0.573D+00 Coeff: -0.306D-03-0.464D-02 0.297D-01 0.777D-01 0.324D+00 0.573D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=1.43D-04 DE=-1.05D-06 OVMax= 1.55D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.67467636547 Delta-E= -0.000000140531 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67467636547 IErMin= 7 ErrMin= 2.20D-05 ErrMax= 2.20D-05 EMaxC= 1.00D-01 BMatC= 3.95D-08 BMatP= 1.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-03-0.626D-02 0.224D-02 0.182D-01 0.140D+00 0.394D+00 Coeff-Com: 0.452D+00 Coeff: 0.245D-03-0.626D-02 0.224D-02 0.182D-01 0.140D+00 0.394D+00 Coeff: 0.452D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=5.55D-05 DE=-1.41D-07 OVMax= 5.82D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.67467640926 Delta-E= -0.000000043782 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67467640926 IErMin= 8 ErrMin= 2.26D-06 ErrMax= 2.26D-06 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 3.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-03-0.250D-02-0.157D-02 0.176D-02 0.349D-01 0.131D+00 Coeff-Com: 0.210D+00 0.627D+00 Coeff: 0.136D-03-0.250D-02-0.157D-02 0.176D-02 0.349D-01 0.131D+00 Coeff: 0.210D+00 0.627D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=7.74D-06 DE=-4.38D-08 OVMax= 2.13D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.67467641068 Delta-E= -0.000000001425 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67467641068 IErMin= 9 ErrMin= 1.88D-06 ErrMax= 1.88D-06 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D-04-0.704D-03-0.114D-02-0.107D-02 0.386D-02 0.277D-01 Coeff-Com: 0.676D-01 0.351D+00 0.553D+00 Coeff: 0.493D-04-0.704D-03-0.114D-02-0.107D-02 0.386D-02 0.277D-01 Coeff: 0.676D-01 0.351D+00 0.553D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=3.82D-06 DE=-1.42D-09 OVMax= 8.58D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67467641089 Delta-E= -0.000000000210 Rises=F Damp=F DIIS: error= 5.61D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67467641089 IErMin=10 ErrMin= 5.61D-07 ErrMax= 5.61D-07 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-04-0.136D-03-0.499D-03-0.813D-03-0.113D-02 0.258D-02 Coeff-Com: 0.165D-01 0.127D+00 0.305D+00 0.552D+00 Coeff: 0.135D-04-0.136D-03-0.499D-03-0.813D-03-0.113D-02 0.258D-02 Coeff: 0.165D-01 0.127D+00 0.305D+00 0.552D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=1.05D-06 DE=-2.10D-10 OVMax= 2.65D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.67467641091 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.67467641091 IErMin=11 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 2.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-06 0.210D-04-0.965D-04-0.246D-03-0.104D-02-0.218D-02 Coeff-Com: -0.615D-03 0.198D-01 0.771D-01 0.254D+00 0.653D+00 Coeff: 0.572D-06 0.210D-04-0.965D-04-0.246D-03-0.104D-02-0.218D-02 Coeff: -0.615D-03 0.198D-01 0.771D-01 0.254D+00 0.653D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=3.31D-07 DE=-1.86D-11 OVMax= 5.29D-07 Cycle 12 Pass 1 IDiag 1: E= -1268.67467641091 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.63D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.67467641091 IErMin=12 ErrMin= 3.63D-08 ErrMax= 3.63D-08 EMaxC= 1.00D-01 BMatC= 2.00D-13 BMatP= 1.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.791D-06 0.225D-04-0.979D-05-0.618D-04-0.468D-03-0.136D-02 Coeff-Com: -0.172D-02-0.617D-04 0.153D-01 0.896D-01 0.357D+00 0.542D+00 Coeff: -0.791D-06 0.225D-04-0.979D-05-0.618D-04-0.468D-03-0.136D-02 Coeff: -0.172D-02-0.617D-04 0.153D-01 0.896D-01 0.357D+00 0.542D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.78D-09 MaxDP=9.72D-08 DE=-3.18D-12 OVMax= 2.06D-07 SCF Done: E(RB+HF-LYP) = -1268.67467641 A.U. after 12 cycles Convg = 0.3779D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246989497931D+02 PE=-6.054291229642D+03 EE= 2.508860048699D+03 Leave Link 502 at Fri Jul 18 01:51:37 2008, MaxMem= 1009254400 cpu: 439.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4189 LenP2D= 16975. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 01:51:55 2008, MaxMem= 1009254400 cpu: 28.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 01:52:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 01:53:01 2008, MaxMem= 1009254400 cpu: 176.2 (Enter /share/apps//g03/l716.exe) Dipole = 9.77113458D+00-1.79690949D-01-5.06198415D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000561983 0.000514591 -0.000691923 2 6 -0.000209856 0.000305851 0.000434458 3 6 -0.000103766 -0.000441164 -0.000176543 4 6 0.000163757 0.000092090 -0.000085591 5 6 -0.000142666 0.000330872 0.000263469 6 7 -0.000113419 -0.000764951 0.000044569 7 1 -0.000003405 0.000064867 0.000075137 8 1 -0.000044169 -0.000052830 0.000075139 9 1 0.000012348 -0.000051223 0.000049756 10 1 -0.000008277 0.000033336 -0.000012019 11 1 0.000060364 -0.000008013 -0.000057414 12 47 -0.000159572 0.000152976 0.000578169 13 47 0.000745392 -0.000072552 -0.000350546 14 47 0.000683914 -0.000867972 0.000148624 15 47 -0.000839408 0.000445462 0.000070965 16 47 0.000761991 0.000583405 -0.000701699 17 47 -0.002070659 -0.001052108 0.000174955 18 47 0.000705447 0.000787364 0.000160496 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070659 RMS 0.000503655 Leave Link 716 at Fri Jul 18 01:53:12 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001683829 RMS 0.000432794 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 9 8 Trust test=-1.13D-01 RLast= 5.97D-01 DXMaxT set to 4.24D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.46735. Iteration 1 RMS(Cart)= 0.09482748 RMS(Int)= 0.00816123 Iteration 2 RMS(Cart)= 0.01031133 RMS(Int)= 0.00028229 Iteration 3 RMS(Cart)= 0.00008802 RMS(Int)= 0.00027766 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64996 0.00041 0.00027 0.00000 0.00027 2.65023 R2 2.57868 -0.00061 0.00036 0.00000 0.00036 2.57904 R3 2.05030 0.00001 -0.00003 0.00000 -0.00003 2.05027 R4 2.66137 -0.00028 0.00010 0.00000 0.00010 2.66147 R5 2.05030 0.00006 -0.00045 0.00000 -0.00045 2.04985 R6 2.65933 0.00017 -0.00004 0.00000 -0.00004 2.65929 R7 2.05210 0.00007 -0.00034 0.00000 -0.00034 2.05176 R8 2.65243 -0.00009 -0.00080 0.00000 -0.00080 2.65163 R9 2.05035 0.00002 -0.00014 0.00000 -0.00014 2.05022 R10 2.57514 0.00033 -0.00005 0.00000 -0.00005 2.57509 R11 2.05025 0.00004 -0.00049 0.00000 -0.00049 2.04975 R12 4.25062 -0.00016 -0.00098 0.00000 -0.00098 4.24964 R13 5.07077 0.00072 0.00270 0.00000 0.00275 5.07352 R14 5.40737 0.00002 -0.00946 0.00000 -0.01006 5.39732 R15 9.24689 -0.00023 0.00441 0.00000 0.00488 9.25177 R16 5.23330 -0.00056 -0.00166 0.00000 -0.00164 5.23166 R17 5.24042 -0.00135 -0.00635 0.00000 -0.00664 5.23378 R18 5.12133 -0.00005 0.00598 0.00000 0.00571 5.12705 R19 9.78934 0.00012 -0.05310 0.00000 -0.05277 9.73657 R20 5.43636 -0.00136 -0.02286 0.00000 -0.02320 5.41315 R21 5.05791 -0.00106 -0.00426 0.00000 -0.00426 5.05365 A1 2.13171 0.00003 -0.00016 0.00000 -0.00016 2.13155 A2 2.11375 -0.00011 -0.00027 0.00000 -0.00027 2.11348 A3 2.03772 0.00008 0.00043 0.00000 0.00043 2.03815 A4 2.07640 0.00001 -0.00014 0.00000 -0.00014 2.07626 A5 2.08989 -0.00001 -0.00012 0.00000 -0.00012 2.08978 A6 2.11689 0.00000 0.00026 0.00000 0.00026 2.11715 A7 2.07555 -0.00001 0.00000 0.00000 0.00000 2.07555 A8 2.10303 0.00006 0.00033 0.00000 0.00033 2.10336 A9 2.10460 -0.00005 -0.00033 0.00000 -0.00033 2.10427 A10 2.07646 -0.00003 0.00022 0.00000 0.00022 2.07669 A11 2.11724 0.00002 -0.00034 0.00000 -0.00034 2.11690 A12 2.08948 0.00001 0.00012 0.00000 0.00012 2.08960 A13 2.13181 -0.00003 0.00007 0.00000 0.00007 2.13188 A14 2.11204 0.00007 0.00037 0.00000 0.00037 2.11241 A15 2.03933 -0.00005 -0.00044 0.00000 -0.00044 2.03889 A16 2.07443 0.00003 0.00001 0.00000 0.00001 2.07444 A17 2.10385 -0.00007 0.00007 0.00000 0.00007 2.10392 A18 2.10460 0.00003 -0.00012 0.00000 -0.00011 2.10448 A19 2.81774 0.00029 -0.00206 0.00000 -0.00191 2.81583 A20 2.41968 -0.00008 0.00227 0.00000 0.00227 2.42195 A21 1.91226 0.00012 0.00478 0.00000 0.00490 1.91716 A22 1.55275 -0.00042 -0.00252 0.00000 -0.00265 1.55010 A23 3.06196 0.00091 0.00999 0.00000 0.01000 3.07196 A24 1.64978 -0.00116 -0.00892 0.00000 -0.00817 1.64161 A25 1.96432 -0.00168 0.00807 0.00000 0.00928 1.97360 A26 1.12435 -0.00110 -0.00489 0.00000 -0.00660 1.11775 A27 1.44229 -0.00152 0.02083 0.00000 0.02060 1.46288 A28 1.39502 0.00046 0.02356 0.00000 0.02381 1.41883 A29 1.07008 0.00059 0.00156 0.00000 0.00130 1.07138 D1 -0.00043 0.00000 0.00036 0.00000 0.00036 -0.00007 D2 3.13842 0.00002 0.00021 0.00000 0.00021 3.13863 D3 -3.13893 0.00000 0.00006 0.00000 0.00006 -3.13887 D4 -0.00008 0.00001 -0.00009 0.00000 -0.00009 -0.00017 D5 0.00046 0.00000 -0.00009 0.00000 -0.00009 0.00036 D6 -3.11491 0.00001 0.00136 0.00000 0.00136 -3.11355 D7 3.13908 0.00001 0.00019 0.00000 0.00019 3.13928 D8 0.02371 0.00001 0.00165 0.00000 0.00165 0.02536 D9 0.00021 -0.00001 -0.00033 0.00000 -0.00033 -0.00013 D10 3.13949 0.00001 -0.00037 0.00000 -0.00037 3.13912 D11 -3.13860 -0.00003 -0.00018 0.00000 -0.00018 -3.13878 D12 0.00068 0.00000 -0.00021 0.00000 -0.00021 0.00047 D13 -0.00003 0.00002 0.00006 0.00000 0.00006 0.00003 D14 3.14003 0.00001 -0.00003 0.00000 -0.00003 3.14000 D15 -3.13931 -0.00001 0.00009 0.00000 0.00009 -3.13922 D16 0.00075 -0.00002 0.00001 0.00000 0.00001 0.00075 D17 0.00006 -0.00002 0.00022 0.00000 0.00022 0.00028 D18 3.13870 0.00000 0.00032 0.00000 0.00032 3.13902 D19 -3.14002 -0.00001 0.00030 0.00000 0.00030 -3.13972 D20 -0.00138 0.00002 0.00041 0.00000 0.00041 -0.00097 D21 -0.00027 0.00001 -0.00020 0.00000 -0.00020 -0.00047 D22 3.11509 0.00000 -0.00166 0.00000 -0.00166 3.11344 D23 -3.13902 -0.00001 -0.00030 0.00000 -0.00030 -3.13933 D24 -0.02367 -0.00002 -0.00176 0.00000 -0.00176 -0.02542 D25 1.65458 -0.00002 0.00533 0.00000 0.00530 1.65988 D26 -1.60275 0.00024 0.04552 0.00000 0.04538 -1.55736 D27 -1.54065 -0.00029 0.03391 0.00000 0.03408 -1.50657 D28 -1.46033 -0.00001 0.00681 0.00000 0.00678 -1.45355 D29 1.56552 0.00025 0.04700 0.00000 0.04686 1.61239 D30 1.62762 -0.00028 0.03539 0.00000 0.03556 1.66318 D31 3.13360 0.00023 0.07680 0.00000 0.07679 -3.07279 D32 -2.90071 0.00012 0.06685 0.00000 0.06685 -2.83386 D33 -0.02506 0.00016 0.08590 0.00000 0.08590 0.06085 D34 0.22382 0.00005 0.07596 0.00000 0.07595 0.29977 D35 2.08534 0.00005 0.03918 0.00000 0.03873 2.12407 D36 2.33308 -0.00002 0.01133 0.00000 0.01182 2.34489 D37 -1.17157 0.00004 0.12229 0.00000 0.12205 -1.04951 D38 -1.09220 0.00044 0.16173 0.00000 0.16193 -0.93027 Item Value Threshold Converged? Maximum Force 0.001684 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.621955 0.001800 NO RMS Displacement 0.101958 0.001200 NO Predicted change in Energy=-8.714925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 01:53:23 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911386 -0.235835 0.186621 2 6 0 0.177006 -0.118259 1.375610 3 6 0 0.117577 1.132883 2.019563 4 6 0 0.797403 2.224924 1.448952 5 6 0 1.512641 2.033114 0.257079 6 7 0 1.570585 0.823165 -0.367069 7 1 0 -0.445538 1.252926 2.940070 8 1 0 0.978289 -1.182415 -0.339347 9 1 0 -0.334482 -0.985139 1.780022 10 1 0 0.776253 3.205988 1.911699 11 1 0 2.046565 2.852153 -0.212640 12 47 0 2.688106 0.587586 -2.304285 13 47 0 3.266097 0.607855 -4.926041 14 47 0 5.302614 -0.130548 -3.202143 15 47 0 7.228601 -1.015560 -1.419448 16 47 0 7.988844 -0.884229 -4.020559 17 47 0 10.435712 -0.289603 -5.386104 18 47 0 8.641067 -1.858483 -6.598380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402439 0.000000 3 C 2.421404 1.408390 0.000000 4 C 2.767997 2.425031 1.407236 0.000000 5 C 2.348319 2.768292 2.421357 1.403181 0.000000 6 N 1.364770 2.421832 2.811258 2.420882 1.362679 7 H 3.411618 2.171461 1.085745 2.170971 3.411979 8 H 1.084957 2.171534 3.415536 3.852362 3.313742 9 H 2.156983 1.084736 2.178934 3.419836 3.852412 10 H 3.852311 3.420103 2.177901 1.084928 2.157700 11 H 3.314168 3.852419 3.414618 2.171339 1.084682 12 Ag 3.168496 4.510595 5.059706 4.510258 3.167311 13 Ag 5.691729 7.055532 7.643968 7.024949 5.654265 14 Ag 5.547764 6.872251 7.466397 6.890419 5.568802 15 Ag 6.564650 7.638226 8.185919 7.751694 6.691589 16 Ag 8.259007 9.525239 10.124656 9.555062 8.291580 17 Ag 11.034987 12.287847 12.780113 12.080474 10.810261 18 Ag 10.412357 11.758113 12.484674 11.956456 10.628090 6 7 8 9 10 6 N 0.000000 7 H 3.897000 0.000000 8 H 2.091396 4.325823 0.000000 9 H 3.392528 2.523287 2.500802 0.000000 10 H 3.391400 2.522850 4.936204 4.337813 0.000000 11 H 2.089784 4.325238 4.175525 4.936082 2.500342 12 Ag 2.248812 6.145377 3.149184 5.318935 5.318434 13 Ag 4.868814 8.721700 5.429263 7.776444 7.726857 14 Ag 4.782809 8.525376 5.291675 7.571602 7.600777 15 Ag 6.041652 9.112839 6.345145 8.212050 8.399453 16 Ag 7.580055 11.142558 7.923896 10.145674 10.195246 17 Ag 10.247900 13.787900 10.756846 12.955085 12.600883 18 Ag 9.798581 13.536221 9.917194 12.309380 12.646170 11 12 13 14 15 11 H 0.000000 12 Ag 3.148781 0.000000 13 Ag 5.360997 2.684789 0.000000 14 Ag 5.332494 2.856137 2.768477 0.000000 15 Ag 6.577924 4.895825 5.534718 2.769598 0.000000 16 Ag 7.985705 5.762783 5.034933 2.907520 2.713116 17 Ag 10.344716 8.384061 7.240198 5.580652 5.152372 18 Ag 10.317714 7.736940 6.145717 5.066108 5.433867 16 17 18 16 Ag 0.000000 17 Ag 2.864516 0.000000 18 Ag 2.831912 2.674275 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2380744 0.0489517 0.0427760 Leave Link 202 at Fri Jul 18 01:53:34 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1655.2697982840 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 01:53:45 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4193 LenP2D= 16995. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1153 NPtTot= 220482 NUsed= 228626 NTot= 228658 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 01:54:00 2008, MaxMem= 1009254400 cpu: 17.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 01:54:11 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10292.2910519507 Leave Link 401 at Fri Jul 18 01:54:30 2008, MaxMem= 1009254400 cpu: 31.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228625 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372851061. IEnd= 436589 IEndB= 436589 NGot=1009254400 MDV= 643618588 LenX= 643618588 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67091756264 DIIS: error= 1.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67091756264 IErMin= 1 ErrMin= 1.95D-03 ErrMax= 1.95D-03 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.115 Goal= None Shift= 0.000 GapD= 0.115 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.55D-04 MaxDP=1.58D-02 OVMax= 1.70D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.67466808261 Delta-E= -0.003750519975 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67466808261 IErMin= 2 ErrMin= 2.62D-04 ErrMax= 2.62D-04 EMaxC= 1.00D-01 BMatC= 2.71D-05 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: -0.353D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.352D-01 0.104D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=3.44D-03 DE=-3.75D-03 OVMax= 3.49D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67470146621 Delta-E= -0.000033383597 Rises=F Damp=F DIIS: error= 3.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67470146621 IErMin= 2 ErrMin= 2.62D-04 ErrMax= 3.11D-04 EMaxC= 1.00D-01 BMatC= 2.50D-05 BMatP= 2.71D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03 Coeff-Com: -0.361D-01 0.524D+00 0.512D+00 Coeff-En: 0.000D+00 0.128D+00 0.872D+00 Coeff: -0.360D-01 0.522D+00 0.514D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=9.16D-04 DE=-3.34D-05 OVMax= 1.46D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67472823768 Delta-E= -0.000026771474 Rises=F Damp=F DIIS: error= 6.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67472823768 IErMin= 4 ErrMin= 6.13D-05 ErrMax= 6.13D-05 EMaxC= 1.00D-01 BMatC= 8.94D-07 BMatP= 2.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.149D+00 0.217D+00 0.646D+00 Coeff: -0.121D-01 0.149D+00 0.217D+00 0.646D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=2.51D-04 DE=-2.68D-05 OVMax= 4.46D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67472909382 Delta-E= -0.000000856139 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67472909382 IErMin= 5 ErrMin= 5.13D-05 ErrMax= 5.13D-05 EMaxC= 1.00D-01 BMatC= 2.95D-07 BMatP= 8.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-02 0.265D-01 0.697D-01 0.404D+00 0.502D+00 Coeff: -0.296D-02 0.265D-01 0.697D-01 0.404D+00 0.502D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=1.48D-04 DE=-8.56D-07 OVMax= 2.08D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.67472939761 Delta-E= -0.000000303788 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67472939761 IErMin= 6 ErrMin= 2.07D-05 ErrMax= 2.07D-05 EMaxC= 1.00D-01 BMatC= 3.12D-08 BMatP= 2.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03-0.446D-02 0.991D-02 0.146D+00 0.293D+00 0.555D+00 Coeff: -0.122D-03-0.446D-02 0.991D-02 0.146D+00 0.293D+00 0.555D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=5.54D-05 DE=-3.04D-07 OVMax= 7.18D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67472943128 Delta-E= -0.000000033672 Rises=F Damp=F DIIS: error= 7.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67472943128 IErMin= 7 ErrMin= 7.31D-06 ErrMax= 7.31D-06 EMaxC= 1.00D-01 BMatC= 4.60D-09 BMatP= 3.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-03-0.551D-02-0.166D-02 0.451D-01 0.122D+00 0.341D+00 Coeff-Com: 0.499D+00 Coeff: 0.235D-03-0.551D-02-0.166D-02 0.451D-01 0.122D+00 0.341D+00 Coeff: 0.499D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=1.65D-05 DE=-3.37D-08 OVMax= 2.41D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.67472943644 Delta-E= -0.000000005157 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67472943644 IErMin= 8 ErrMin= 1.95D-06 ErrMax= 1.95D-06 EMaxC= 1.00D-01 BMatC= 3.29D-10 BMatP= 4.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-03-0.250D-02-0.207D-02 0.760D-02 0.336D-01 0.125D+00 Coeff-Com: 0.269D+00 0.569D+00 Coeff: 0.138D-03-0.250D-02-0.207D-02 0.760D-02 0.336D-01 0.125D+00 Coeff: 0.269D+00 0.569D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=4.87D-06 DE=-5.16D-09 OVMax= 9.86D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67472943682 Delta-E= -0.000000000382 Rises=F Damp=F DIIS: error= 8.21D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67472943682 IErMin= 9 ErrMin= 8.21D-07 ErrMax= 8.21D-07 EMaxC= 1.00D-01 BMatC= 3.70D-11 BMatP= 3.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-04-0.729D-03-0.928D-03-0.128D-02 0.416D-02 0.282D-01 Coeff-Com: 0.876D-01 0.306D+00 0.577D+00 Coeff: 0.488D-04-0.729D-03-0.928D-03-0.128D-02 0.416D-02 0.282D-01 Coeff: 0.876D-01 0.306D+00 0.577D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.79D-08 MaxDP=1.73D-06 DE=-3.82D-10 OVMax= 3.57D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67472943686 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67472943686 IErMin=10 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 3.55D-12 BMatP= 3.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-04-0.132D-03-0.290D-03-0.145D-02-0.110D-02 0.238D-02 Coeff-Com: 0.197D-01 0.105D+00 0.305D+00 0.571D+00 Coeff: 0.117D-04-0.132D-03-0.290D-03-0.145D-02-0.110D-02 0.238D-02 Coeff: 0.197D-01 0.105D+00 0.305D+00 0.571D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=4.90D-07 DE=-3.91D-11 OVMax= 9.68D-07 Cycle 11 Pass 1 IDiag 1: E= -1268.67472943687 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.08D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.67472943687 IErMin=11 ErrMin= 3.08D-08 ErrMax= 3.08D-08 EMaxC= 1.00D-01 BMatC= 2.04D-13 BMatP= 3.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-06 0.233D-04-0.275D-04-0.450D-03-0.903D-03-0.188D-02 Coeff-Com: -0.950D-03 0.115D-01 0.609D-01 0.241D+00 0.691D+00 Coeff: -0.168D-06 0.233D-04-0.275D-04-0.450D-03-0.903D-03-0.188D-02 Coeff: -0.950D-03 0.115D-01 0.609D-01 0.241D+00 0.691D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.35D-09 MaxDP=1.41D-07 DE=-1.41D-11 OVMax= 3.17D-07 SCF Done: E(RB+HF-LYP) = -1268.67472944 A.U. after 11 cycles Convg = 0.5355D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246991978072D+02 PE=-6.060669366989D+03 EE= 2.512025641461D+03 Leave Link 502 at Fri Jul 18 01:56:25 2008, MaxMem= 1009254400 cpu: 415.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4193 LenP2D= 16995. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 01:56:43 2008, MaxMem= 1009254400 cpu: 28.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 01:56:54 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 01:57:49 2008, MaxMem= 1009254400 cpu: 176.7 (Enter /share/apps//g03/l716.exe) Dipole = 9.77032753D+00-1.10839611D-01-5.05531364D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000586826 0.000638950 -0.000627643 2 6 -0.000079998 0.000513824 0.000280153 3 6 -0.000044590 -0.000520574 -0.000279302 4 6 0.000007571 0.000143886 0.000172996 5 6 -0.000048101 0.000172227 0.000062210 6 7 -0.000237847 -0.000978919 0.000189957 7 1 -0.000072019 0.000036718 0.000179453 8 1 -0.000023930 -0.000024191 0.000028186 9 1 -0.000075000 -0.000172015 0.000123667 10 1 0.000005488 0.000083298 0.000004161 11 1 0.000129964 0.000157530 -0.000109042 12 47 -0.000356520 0.000100567 0.000436233 13 47 0.000634453 -0.000133537 -0.000271527 14 47 0.000527841 -0.000403693 0.000137615 15 47 -0.000671829 0.000248221 0.000060030 16 47 0.000622915 0.000372519 -0.000288507 17 47 -0.001555455 -0.000534860 -0.000092527 18 47 0.000650230 0.000300049 -0.000006113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001555455 RMS 0.000403030 Leave Link 716 at Fri Jul 18 01:58:00 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001111600 RMS 0.000332608 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 9 8 10 Eigenvalues --- 0.00076 0.00162 0.00234 0.00245 0.00261 Eigenvalues --- 0.00631 0.01363 0.01909 0.01977 0.02002 Eigenvalues --- 0.02015 0.02056 0.02079 0.02094 0.02161 Eigenvalues --- 0.02214 0.05550 0.06688 0.07922 0.08569 Eigenvalues --- 0.08839 0.09083 0.09995 0.11769 0.14256 Eigenvalues --- 0.16000 0.16000 0.16003 0.16087 0.16258 Eigenvalues --- 0.22012 0.22031 0.23653 0.24176 0.24880 Eigenvalues --- 0.25409 0.29615 0.35411 0.35546 0.35661 Eigenvalues --- 0.35830 0.37513 0.41787 0.43233 0.44607 Eigenvalues --- 0.47462 0.50949 0.538231000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08310369D-04. Quartic linear search produced a step of 0.69245. Iteration 1 RMS(Cart)= 0.10368994 RMS(Int)= 0.01090058 Iteration 2 RMS(Cart)= 0.01504018 RMS(Int)= 0.00054135 Iteration 3 RMS(Cart)= 0.00025413 RMS(Int)= 0.00050305 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00050305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65023 0.00032 -0.00021 0.00074 0.00053 2.65075 R2 2.57904 -0.00080 -0.00028 -0.00215 -0.00244 2.57661 R3 2.05027 0.00001 0.00002 0.00003 0.00005 2.05033 R4 2.66147 -0.00034 -0.00008 -0.00104 -0.00112 2.66035 R5 2.04985 0.00022 0.00035 0.00099 0.00135 2.05120 R6 2.65929 0.00019 0.00003 0.00058 0.00061 2.65990 R7 2.05176 0.00019 0.00027 0.00085 0.00112 2.05288 R8 2.65163 0.00023 0.00063 0.00110 0.00173 2.65336 R9 2.05022 0.00007 0.00011 0.00033 0.00044 2.05065 R10 2.57509 0.00040 0.00004 0.00099 0.00102 2.57611 R11 2.04975 0.00023 0.00039 0.00104 0.00143 2.05118 R12 4.24964 -0.00005 0.00077 -0.00063 0.00015 4.24979 R13 5.07352 0.00054 -0.00210 0.00648 0.00440 5.07792 R14 5.39732 0.00020 0.00705 0.00356 0.01143 5.40875 R15 9.25177 -0.00015 -0.00315 -0.01395 -0.01775 9.23402 R16 5.23166 -0.00047 0.00133 -0.00583 -0.00458 5.22709 R17 5.23378 -0.00092 0.00481 -0.01601 -0.01085 5.22294 R18 5.12705 -0.00009 -0.00491 -0.00035 -0.00468 5.12237 R19 9.73657 0.00030 0.04214 0.00081 0.04223 9.77880 R20 5.41315 -0.00095 0.01781 -0.00851 0.01005 5.42320 R21 5.05365 -0.00062 0.00337 -0.00904 -0.00567 5.04798 A1 2.13155 0.00010 0.00012 0.00034 0.00047 2.13202 A2 2.11348 -0.00008 0.00021 -0.00020 0.00001 2.11349 A3 2.03815 -0.00001 -0.00034 -0.00014 -0.00048 2.03768 A4 2.07626 0.00007 0.00011 0.00030 0.00042 2.07667 A5 2.08978 -0.00003 0.00009 0.00004 0.00013 2.08990 A6 2.11715 -0.00005 -0.00020 -0.00034 -0.00054 2.11661 A7 2.07555 -0.00002 0.00000 -0.00007 -0.00007 2.07548 A8 2.10336 0.00002 -0.00026 -0.00001 -0.00027 2.10309 A9 2.10427 0.00000 0.00026 0.00009 0.00035 2.10462 A10 2.07669 -0.00011 -0.00018 -0.00040 -0.00057 2.07611 A11 2.11690 0.00007 0.00027 0.00035 0.00062 2.11752 A12 2.08960 0.00004 -0.00009 0.00005 -0.00004 2.08955 A13 2.13188 -0.00008 -0.00005 -0.00019 -0.00024 2.13164 A14 2.11241 0.00005 -0.00029 0.00008 -0.00021 2.11220 A15 2.03889 0.00002 0.00035 0.00011 0.00046 2.03934 A16 2.07444 0.00003 -0.00001 0.00001 0.00001 2.07445 A17 2.10392 -0.00014 -0.00005 -0.00053 -0.00059 2.10333 A18 2.10448 0.00011 0.00009 0.00052 0.00061 2.10509 A19 2.81583 0.00031 0.00172 0.00279 0.00426 2.82009 A20 2.42195 -0.00012 -0.00179 -0.00065 -0.00247 2.41948 A21 1.91716 0.00001 -0.00369 -0.00012 -0.00399 1.91318 A22 1.55010 -0.00031 0.00190 -0.00275 -0.00069 1.54940 A23 3.07196 0.00058 -0.00788 0.00182 -0.00612 3.06584 A24 1.64161 -0.00063 0.00756 0.00039 0.00676 1.64837 A25 1.97360 -0.00111 -0.00552 -0.00863 -0.01636 1.95724 A26 1.11775 -0.00060 0.00268 -0.00128 0.00458 1.12234 A27 1.46288 -0.00102 -0.01660 -0.01188 -0.02833 1.43455 A28 1.41883 0.00086 -0.01841 -0.00215 -0.02095 1.39788 A29 1.07138 0.00102 -0.00141 0.00289 0.00188 1.07325 D1 -0.00007 -0.00002 -0.00028 0.00019 -0.00010 -0.00016 D2 3.13863 0.00001 -0.00016 0.00089 0.00072 3.13935 D3 -3.13887 0.00000 -0.00005 -0.00003 -0.00008 -3.13895 D4 -0.00017 0.00002 0.00007 0.00066 0.00073 0.00057 D5 0.00036 0.00001 0.00007 -0.00039 -0.00031 0.00005 D6 -3.11355 0.00001 -0.00108 -0.00021 -0.00129 -3.11484 D7 3.13928 -0.00001 -0.00015 -0.00017 -0.00032 3.13895 D8 0.02536 -0.00001 -0.00130 0.00000 -0.00130 0.02406 D9 -0.00013 0.00000 0.00026 -0.00017 0.00010 -0.00003 D10 3.13912 0.00002 0.00029 0.00070 0.00099 3.14011 D11 -3.13878 -0.00002 0.00014 -0.00087 -0.00073 -3.13951 D12 0.00047 0.00000 0.00017 -0.00001 0.00016 0.00062 D13 0.00003 0.00002 -0.00005 0.00034 0.00029 0.00032 D14 3.14000 0.00001 0.00002 0.00015 0.00017 3.14017 D15 -3.13922 0.00000 -0.00007 -0.00052 -0.00059 -3.13981 D16 0.00075 -0.00001 -0.00001 -0.00072 -0.00072 0.00003 D17 0.00028 -0.00003 -0.00017 -0.00055 -0.00073 -0.00045 D18 3.13902 0.00000 -0.00025 -0.00024 -0.00049 3.13853 D19 -3.13972 -0.00002 -0.00024 -0.00036 -0.00060 -3.14032 D20 -0.00097 0.00001 -0.00032 -0.00005 -0.00037 -0.00135 D21 -0.00047 0.00002 0.00016 0.00057 0.00073 0.00026 D22 3.11344 0.00001 0.00131 0.00038 0.00169 3.11512 D23 -3.13933 -0.00002 0.00024 0.00027 0.00051 -3.13882 D24 -0.02542 -0.00002 0.00139 0.00008 0.00147 -0.02396 D25 1.65988 -0.00002 -0.00423 -0.02629 -0.03047 1.62941 D26 -1.55736 0.00010 -0.03602 -0.03876 -0.07456 -1.63192 D27 -1.50657 -0.00024 -0.02664 -0.03772 -0.06463 -1.57120 D28 -1.45355 -0.00001 -0.00540 -0.02610 -0.03146 -1.48501 D29 1.61239 0.00010 -0.03719 -0.03857 -0.07554 1.53684 D30 1.66318 -0.00024 -0.02781 -0.03754 -0.06562 1.59756 D31 -3.07279 0.00004 -0.06061 -0.02215 -0.08261 3.12779 D32 -2.83386 0.00005 -0.05276 -0.01380 -0.06670 -2.90056 D33 0.06085 -0.00003 -0.06779 -0.02574 -0.09330 -0.03245 D34 0.29977 -0.00002 -0.05995 -0.01739 -0.07738 0.22239 D35 2.12407 -0.00003 -0.03124 -0.01723 -0.04747 2.07660 D36 2.34489 0.00002 -0.00861 -0.00396 -0.01358 2.33132 D37 -1.04951 -0.00024 -0.09668 -0.05045 -0.14664 -1.19615 D38 -0.93027 0.00000 -0.12750 -0.05749 -0.18540 -1.11568 Item Value Threshold Converged? Maximum Force 0.001112 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.667856 0.001800 NO RMS Displacement 0.114744 0.001200 NO Predicted change in Energy=-3.093877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 01:58:11 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884793 -0.230179 0.152421 2 6 0 0.150339 -0.133515 1.343575 3 6 0 0.113476 1.098249 2.024234 4 6 0 0.815288 2.193844 1.487250 5 6 0 1.529015 2.023173 0.290189 6 7 0 1.564856 0.830402 -0.368888 7 1 0 -0.448788 1.201056 2.948040 8 1 0 0.934517 -1.161991 -0.401157 9 1 0 -0.378347 -1.002587 1.722260 10 1 0 0.812465 3.161334 1.978702 11 1 0 2.079498 2.845934 -0.155015 12 47 0 2.682845 0.627500 -2.309619 13 47 0 3.270063 0.681527 -4.931235 14 47 0 5.330520 0.017401 -3.209459 15 47 0 7.269550 -0.802850 -1.418855 16 47 0 7.978153 -0.876909 -4.034188 17 47 0 10.326350 -0.239971 -5.556107 18 47 0 8.744133 -2.211897 -6.418545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402717 0.000000 3 C 2.421432 1.407799 0.000000 4 C 2.768119 2.424747 1.407558 0.000000 5 C 2.347679 2.767973 2.422013 1.404098 0.000000 6 N 1.363481 2.421265 2.811633 2.421998 1.363221 7 H 3.412090 2.171253 1.086337 2.171963 3.413467 8 H 1.084986 2.171817 3.415452 3.852521 3.313104 9 H 2.157900 1.085448 2.178667 3.420111 3.852802 10 H 3.852647 3.420208 2.178756 1.085159 2.158687 11 H 3.314259 3.852862 3.415958 2.172667 1.085437 12 Ag 3.167056 4.509829 5.060192 4.511919 3.168316 13 Ag 5.688960 7.054800 7.649591 7.036331 5.665202 14 Ag 5.579249 6.898345 7.468421 6.869009 5.542751 15 Ag 6.600151 7.665651 8.165686 7.686554 6.622762 16 Ag 8.262064 9.526156 10.122196 9.551043 8.288672 17 Ag 11.033150 12.295046 12.788870 12.082741 10.802504 18 Ag 10.434272 11.765351 12.519018 12.032403 10.723845 6 7 8 9 10 6 N 0.000000 7 H 3.897969 0.000000 8 H 2.089975 4.326043 0.000000 9 H 3.392460 2.522606 2.501584 0.000000 10 H 3.392715 2.524493 4.936573 4.338436 0.000000 11 H 2.091165 4.327448 4.175528 4.937234 2.501519 12 Ag 2.248890 6.146468 3.146610 5.318282 5.320557 13 Ag 4.872874 8.728272 5.419865 7.772781 7.741863 14 Ag 4.786443 8.527381 5.348117 7.612712 7.564003 15 Ag 6.026067 9.091653 6.426300 8.270238 8.303739 16 Ag 7.581538 11.139245 7.930510 10.148082 10.188686 17 Ag 10.238004 13.802199 10.753146 12.967141 12.603818 18 Ag 9.868938 13.560640 9.914704 12.286365 12.739573 11 12 13 14 15 11 H 0.000000 12 Ag 3.150841 0.000000 13 Ag 5.377209 2.687119 0.000000 14 Ag 5.281985 2.862187 2.766055 0.000000 15 Ag 6.468969 4.886434 5.525946 2.763858 0.000000 16 Ag 7.981333 5.768681 5.039795 2.913748 2.710640 17 Ag 10.329820 8.349573 7.143586 5.525516 5.174719 18 Ag 10.451355 7.853958 6.367844 5.188522 5.399695 16 17 18 16 Ag 0.000000 17 Ag 2.869836 0.000000 18 Ag 2.837971 2.671274 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2385549 0.0483664 0.0428280 Leave Link 202 at Fri Jul 18 01:58:22 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1653.4490525230 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 01:58:33 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4191 LenP2D= 16975. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1153 NPtTot= 220482 NUsed= 228626 NTot= 228658 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 01:58:49 2008, MaxMem= 1009254400 cpu: 17.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 01:59:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10294.8684182419 Leave Link 401 at Fri Jul 18 01:59:19 2008, MaxMem= 1009254400 cpu: 31.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228625 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372851061. IEnd= 436589 IEndB= 436589 NGot=1009254400 MDV= 643618588 LenX= 643618588 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.66871331809 DIIS: error= 3.60D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.66871331809 IErMin= 1 ErrMin= 3.60D-03 ErrMax= 3.60D-03 EMaxC= 1.00D-01 BMatC= 1.90D-03 BMatP= 1.90D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.60D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.115 Goal= None Shift= 0.000 GapD= 0.115 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.93D-04 MaxDP=1.86D-02 OVMax= 2.04D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.67466193314 Delta-E= -0.005948615059 Rises=F Damp=F DIIS: error= 5.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67466193314 IErMin= 2 ErrMin= 5.42D-04 ErrMax= 5.42D-04 EMaxC= 1.00D-01 BMatC= 3.32D-05 BMatP= 1.90D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.42D-03 Coeff-Com: -0.544D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.541D-01 0.105D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=3.58D-03 DE=-5.95D-03 OVMax= 4.37D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67471842331 Delta-E= -0.000056490164 Rises=F Damp=F DIIS: error= 3.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67471842331 IErMin= 3 ErrMin= 3.60D-04 ErrMax= 3.60D-04 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 3.32D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 Coeff-Com: -0.401D-01 0.537D+00 0.503D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.400D-01 0.535D+00 0.505D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.31D-05 MaxDP=1.90D-03 DE=-5.65D-05 OVMax= 2.32D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67475103752 Delta-E= -0.000032614211 Rises=F Damp=F DIIS: error= 8.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67475103752 IErMin= 4 ErrMin= 8.99D-05 ErrMax= 8.99D-05 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 2.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.137D+00 0.237D+00 0.638D+00 Coeff: -0.123D-01 0.137D+00 0.237D+00 0.638D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=4.49D-04 DE=-3.26D-05 OVMax= 5.17D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67475311263 Delta-E= -0.000002075110 Rises=F Damp=F DIIS: error= 4.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67475311263 IErMin= 5 ErrMin= 4.43D-05 ErrMax= 4.43D-05 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 1.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-02 0.122D-01 0.747D-01 0.344D+00 0.571D+00 Coeff: -0.206D-02 0.122D-01 0.747D-01 0.344D+00 0.571D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=1.00D-04 DE=-2.08D-06 OVMax= 2.19D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.67475341323 Delta-E= -0.000000300599 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67475341323 IErMin= 6 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 3.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-04-0.628D-02 0.166D-01 0.119D+00 0.312D+00 0.559D+00 Coeff: 0.377D-04-0.628D-02 0.166D-01 0.119D+00 0.312D+00 0.559D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=5.41D-05 DE=-3.01D-07 OVMax= 8.56D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67475344826 Delta-E= -0.000000035031 Rises=F Damp=F DIIS: error= 9.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67475344826 IErMin= 7 ErrMin= 9.09D-06 ErrMax= 9.09D-06 EMaxC= 1.00D-01 BMatC= 7.60D-09 BMatP= 3.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-03-0.556D-02-0.107D-03 0.284D-01 0.124D+00 0.368D+00 Coeff-Com: 0.486D+00 Coeff: 0.285D-03-0.556D-02-0.107D-03 0.284D-01 0.124D+00 0.368D+00 Coeff: 0.486D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.45D-07 MaxDP=2.48D-05 DE=-3.50D-08 OVMax= 2.46D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.67475345585 Delta-E= -0.000000007586 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67475345585 IErMin= 8 ErrMin= 1.73D-06 ErrMax= 1.73D-06 EMaxC= 1.00D-01 BMatC= 4.08D-10 BMatP= 7.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03-0.228D-02-0.166D-02 0.389D-02 0.323D-01 0.136D+00 Coeff-Com: 0.260D+00 0.571D+00 Coeff: 0.139D-03-0.228D-02-0.166D-02 0.389D-02 0.323D-01 0.136D+00 Coeff: 0.260D+00 0.571D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=5.41D-06 DE=-7.59D-09 OVMax= 1.17D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.67475345637 Delta-E= -0.000000000525 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67475345637 IErMin= 9 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 6.60D-11 BMatP= 4.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-04-0.689D-03-0.938D-03-0.962D-03 0.410D-02 0.363D-01 Coeff-Com: 0.939D-01 0.347D+00 0.521D+00 Coeff: 0.486D-04-0.689D-03-0.938D-03-0.962D-03 0.410D-02 0.363D-01 Coeff: 0.939D-01 0.347D+00 0.521D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.37D-08 MaxDP=1.87D-06 DE=-5.25D-10 OVMax= 4.40D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67475345644 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67475345644 IErMin=10 ErrMin= 1.86D-07 ErrMax= 1.86D-07 EMaxC= 1.00D-01 BMatC= 4.21D-12 BMatP= 6.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-04-0.117D-03-0.316D-03-0.966D-03-0.819D-03 0.530D-02 Coeff-Com: 0.196D-01 0.114D+00 0.263D+00 0.601D+00 Coeff: 0.108D-04-0.117D-03-0.316D-03-0.966D-03-0.819D-03 0.530D-02 Coeff: 0.196D-01 0.114D+00 0.263D+00 0.601D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=8.99D-07 DE=-6.59D-11 OVMax= 1.69D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.67475345646 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 3.29D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.67475345646 IErMin=11 ErrMin= 3.29D-08 ErrMax= 3.29D-08 EMaxC= 1.00D-01 BMatC= 3.04D-13 BMatP= 4.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-06 0.272D-04-0.378D-04-0.332D-03-0.918D-03-0.199D-02 Coeff-Com: -0.140D-02 0.139D-01 0.650D-01 0.268D+00 0.658D+00 Coeff: -0.558D-06 0.272D-04-0.378D-04-0.332D-03-0.918D-03-0.199D-02 Coeff: -0.140D-02 0.139D-01 0.650D-01 0.268D+00 0.658D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.93D-09 MaxDP=1.35D-07 DE=-2.73D-11 OVMax= 3.11D-07 SCF Done: E(RB+HF-LYP) = -1268.67475346 A.U. after 11 cycles Convg = 0.5933D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246964595344D+02 PE=-6.057056642665D+03 EE= 2.510236377151D+03 Leave Link 502 at Fri Jul 18 02:01:15 2008, MaxMem= 1009254400 cpu: 414.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4191 LenP2D= 16975. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 02:01:33 2008, MaxMem= 1009254400 cpu: 28.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 02:01:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 02:02:39 2008, MaxMem= 1009254400 cpu: 177.1 (Enter /share/apps//g03/l716.exe) Dipole = 9.77237771D+00-1.76861894D-01-5.06095519D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109036 -0.000147005 -0.000239181 2 6 -0.000277364 -0.000286159 0.000290282 3 6 -0.000107143 -0.000026888 0.000169269 4 6 0.000340720 0.000004125 -0.000502741 5 6 -0.000162491 0.000432409 0.000432915 6 7 0.000138714 0.000191996 -0.000022816 7 1 0.000128295 0.000059220 -0.000181884 8 1 -0.000072294 -0.000084177 0.000117928 9 1 0.000157149 0.000199835 -0.000119564 10 1 -0.000007335 -0.000068955 -0.000065684 11 1 -0.000119869 -0.000281612 0.000091665 12 47 -0.000028159 0.000199098 0.000166625 13 47 0.000481155 -0.000014682 -0.000136321 14 47 0.000161278 -0.000668241 -0.000018213 15 47 -0.000418849 0.000245465 0.000454659 16 47 0.000825055 0.000492027 -0.000660629 17 47 -0.001527319 -0.000631998 0.000213040 18 47 0.000379422 0.000385543 0.000010650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527319 RMS 0.000363460 Leave Link 716 at Fri Jul 18 02:02:50 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001444275 RMS 0.000341499 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Trust test= 7.76D-01 RLast= 3.32D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00096 0.00124 0.00225 0.00239 0.00260 Eigenvalues --- 0.00610 0.01352 0.01486 0.01977 0.02003 Eigenvalues --- 0.02017 0.02056 0.02079 0.02093 0.02164 Eigenvalues --- 0.02203 0.03624 0.06374 0.07520 0.08208 Eigenvalues --- 0.08816 0.09016 0.09991 0.11371 0.12793 Eigenvalues --- 0.16000 0.16000 0.16012 0.16084 0.16211 Eigenvalues --- 0.21673 0.22014 0.22048 0.23661 0.24719 Eigenvalues --- 0.24911 0.29090 0.35411 0.35546 0.35665 Eigenvalues --- 0.35831 0.37699 0.41796 0.43363 0.44603 Eigenvalues --- 0.47567 0.51122 0.604381000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.75761539D-04. Quartic linear search produced a step of -0.35705. Iteration 1 RMS(Cart)= 0.12581822 RMS(Int)= 0.00396625 Iteration 2 RMS(Cart)= 0.00510877 RMS(Int)= 0.00035812 Iteration 3 RMS(Cart)= 0.00001454 RMS(Int)= 0.00035787 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00035787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65075 0.00012 -0.00019 0.00282 0.00263 2.65338 R2 2.57661 0.00021 0.00087 -0.00537 -0.00450 2.57211 R3 2.05033 0.00001 -0.00002 0.00012 0.00010 2.05043 R4 2.66035 0.00003 0.00040 -0.00286 -0.00246 2.65789 R5 2.05120 -0.00027 -0.00048 0.00138 0.00090 2.05210 R6 2.65990 0.00008 -0.00022 0.00196 0.00175 2.66165 R7 2.05288 -0.00022 -0.00040 0.00128 0.00088 2.05376 R8 2.65336 -0.00061 -0.00062 0.00038 -0.00024 2.65312 R9 2.05065 -0.00010 -0.00016 0.00046 0.00030 2.05096 R10 2.57611 0.00002 -0.00037 0.00305 0.00268 2.57880 R11 2.05118 -0.00032 -0.00051 0.00132 0.00081 2.05199 R12 4.24979 -0.00009 -0.00005 -0.00399 -0.00404 4.24574 R13 5.07792 0.00044 -0.00157 0.02894 0.02684 5.10476 R14 5.40875 -0.00024 -0.00408 -0.00400 -0.00645 5.40230 R15 9.23402 0.00003 0.00634 -0.03469 -0.02965 9.20437 R16 5.22709 -0.00039 0.00163 -0.02715 -0.02538 5.20170 R17 5.22294 -0.00077 0.00387 -0.06854 -0.06368 5.15926 R18 5.12237 -0.00005 0.00167 0.01075 0.01240 5.13477 R19 9.77880 0.00031 -0.01508 -0.06475 -0.07978 9.69902 R20 5.42320 -0.00131 -0.00359 -0.08249 -0.08614 5.33707 R21 5.04798 -0.00052 0.00203 -0.03850 -0.03648 5.01150 A1 2.13202 -0.00011 -0.00017 0.00049 0.00032 2.13234 A2 2.11349 -0.00010 0.00000 -0.00209 -0.00209 2.11140 A3 2.03768 0.00021 0.00017 0.00160 0.00177 2.03944 A4 2.07667 -0.00012 -0.00015 0.00021 0.00006 2.07673 A5 2.08990 0.00001 -0.00005 -0.00036 -0.00041 2.08950 A6 2.11661 0.00011 0.00019 0.00016 0.00035 2.11696 A7 2.07548 0.00005 0.00003 0.00007 0.00010 2.07557 A8 2.10309 0.00004 0.00010 0.00077 0.00087 2.10395 A9 2.10462 -0.00009 -0.00012 -0.00084 -0.00096 2.10366 A10 2.07611 0.00010 0.00021 -0.00052 -0.00032 2.07580 A11 2.11752 -0.00005 -0.00022 0.00036 0.00014 2.11766 A12 2.08955 -0.00006 0.00002 0.00016 0.00018 2.08973 A13 2.13164 0.00002 0.00009 -0.00069 -0.00061 2.13103 A14 2.11220 0.00005 0.00008 0.00125 0.00133 2.11353 A15 2.03934 -0.00007 -0.00016 -0.00055 -0.00072 2.03863 A16 2.07445 0.00006 0.00000 0.00045 0.00044 2.07489 A17 2.10333 -0.00005 0.00021 -0.00232 -0.00211 2.10122 A18 2.10509 -0.00001 -0.00022 0.00182 0.00160 2.10669 A19 2.82009 0.00021 -0.00152 0.00934 0.00759 2.82768 A20 2.41948 -0.00010 0.00088 0.00018 0.00110 2.42059 A21 1.91318 0.00006 0.00142 0.00727 0.00846 1.92164 A22 1.54940 -0.00028 0.00025 -0.01630 -0.01567 1.53373 A23 3.06584 0.00083 0.00218 0.02864 0.03153 3.09737 A24 1.64837 -0.00080 -0.00241 -0.00985 -0.01307 1.63530 A25 1.95724 -0.00144 0.00584 -0.03149 -0.02672 1.93052 A26 1.12234 -0.00069 -0.00164 -0.01164 -0.01267 1.10967 A27 1.43455 -0.00124 0.01012 -0.02290 -0.01148 1.42307 A28 1.39788 0.00040 0.00748 0.02648 0.03373 1.43161 A29 1.07325 0.00050 -0.00067 0.01574 0.01530 1.08855 D1 -0.00016 -0.00001 0.00003 -0.00020 -0.00017 -0.00033 D2 3.13935 -0.00001 -0.00026 0.00109 0.00084 3.14019 D3 -3.13895 0.00000 0.00003 -0.00003 0.00000 -3.13895 D4 0.00057 0.00000 -0.00026 0.00127 0.00101 0.00157 D5 0.00005 0.00001 0.00011 -0.00005 0.00006 0.00011 D6 -3.11484 0.00002 0.00046 0.00230 0.00276 -3.11208 D7 3.13895 0.00001 0.00012 -0.00023 -0.00011 3.13884 D8 0.02406 0.00001 0.00046 0.00213 0.00259 0.02665 D9 -0.00003 0.00000 -0.00003 -0.00025 -0.00029 -0.00032 D10 3.14011 0.00000 -0.00035 0.00102 0.00067 3.14078 D11 -3.13951 0.00000 0.00026 -0.00157 -0.00131 -3.14082 D12 0.00062 0.00000 -0.00006 -0.00029 -0.00034 0.00028 D13 0.00032 0.00001 -0.00011 0.00093 0.00083 0.00115 D14 3.14017 0.00000 -0.00006 0.00023 0.00017 3.14033 D15 -3.13981 0.00001 0.00021 -0.00035 -0.00014 -3.13995 D16 0.00003 0.00000 0.00026 -0.00106 -0.00080 -0.00077 D17 -0.00045 -0.00001 0.00026 -0.00122 -0.00096 -0.00141 D18 3.13853 0.00001 0.00018 0.00025 0.00042 3.13895 D19 -3.14032 0.00000 0.00022 -0.00053 -0.00031 -3.14064 D20 -0.00135 0.00002 0.00013 0.00094 0.00107 -0.00027 D21 0.00026 -0.00001 -0.00026 0.00078 0.00052 0.00078 D22 3.11512 -0.00001 -0.00060 -0.00164 -0.00225 3.11288 D23 -3.13882 -0.00002 -0.00018 -0.00064 -0.00082 -3.13964 D24 -0.02396 -0.00002 -0.00052 -0.00306 -0.00358 -0.02754 D25 1.62941 -0.00003 0.01088 -0.12820 -0.11729 1.51212 D26 -1.63192 0.00021 0.02662 -0.08972 -0.06274 -1.69466 D27 -1.57120 -0.00027 0.02308 -0.11102 -0.08833 -1.65953 D28 -1.48501 -0.00003 0.01123 -0.12578 -0.11452 -1.59953 D29 1.53684 0.00021 0.02697 -0.08730 -0.05997 1.47687 D30 1.59756 -0.00027 0.02343 -0.10861 -0.08556 1.51200 D31 3.12779 0.00014 0.02950 0.04121 0.07091 -3.08449 D32 -2.90056 0.00015 0.02381 0.06101 0.08495 -2.81561 D33 -0.03245 0.00008 0.03331 0.04715 0.08027 0.04782 D34 0.22239 0.00008 0.02763 0.06694 0.09431 0.31670 D35 2.07660 0.00001 0.01695 0.00796 0.02462 2.10122 D36 2.33132 0.00004 0.00485 0.01751 0.02252 2.35384 D37 -1.19615 -0.00007 0.05236 -0.03391 0.01825 -1.17791 D38 -1.11568 0.00030 0.06620 0.01080 0.07724 -1.03844 Item Value Threshold Converged? Maximum Force 0.001444 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.511799 0.001800 NO RMS Displacement 0.126628 0.001200 NO Predicted change in Energy=-2.101479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 02:03:01 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816645 -0.223488 0.147177 2 6 0 0.076388 -0.075543 1.331094 3 6 0 0.115828 1.155440 2.010323 4 6 0 0.897425 2.200766 1.480964 5 6 0 1.610618 1.980563 0.291847 6 7 0 1.571899 0.785739 -0.366288 7 1 0 -0.447938 1.298025 2.928464 8 1 0 0.807554 -1.158070 -0.403993 9 1 0 -0.513927 -0.907061 1.704376 10 1 0 0.955155 3.166820 1.972215 11 1 0 2.222038 2.762516 -0.148402 12 47 0 2.688032 0.501917 -2.295426 13 47 0 3.286605 0.410695 -4.928017 14 47 0 5.322523 -0.179166 -3.171874 15 47 0 7.276714 -0.857732 -1.390170 16 47 0 7.983761 -0.845694 -4.013741 17 47 0 10.248260 -0.032883 -5.492862 18 47 0 8.741146 -1.962322 -6.512086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404111 0.000000 3 C 2.421550 1.406495 0.000000 4 C 2.768126 2.424489 1.408482 0.000000 5 C 2.347161 2.767935 2.422474 1.403970 0.000000 6 N 1.361101 2.420633 2.811601 2.422717 1.364641 7 H 3.413170 2.170990 1.086805 2.172602 3.413979 8 H 1.085041 2.171864 3.414636 3.852651 3.313626 9 H 2.159296 1.085925 2.178097 3.420588 3.853219 10 H 3.852809 3.419969 2.179809 1.085320 2.158813 11 H 3.313415 3.853220 3.417442 2.173705 1.085866 12 Ag 3.161426 4.506195 5.057945 4.511483 3.168785 13 Ag 5.679831 7.051127 7.664792 7.070189 5.702666 14 Ag 5.596517 6.914433 7.466325 6.847953 5.517249 15 Ag 6.670697 7.737040 8.178906 7.634995 6.556657 16 Ag 8.310712 9.575329 10.109315 9.470420 8.194069 17 Ag 10.990984 12.248884 12.663967 11.876933 10.588942 18 Ag 10.496050 11.838642 12.519905 11.947557 10.615286 6 7 8 9 10 6 N 0.000000 7 H 3.898406 0.000000 8 H 2.089028 4.325960 0.000000 9 H 3.391739 2.522925 2.500908 0.000000 10 H 3.393894 2.524971 4.936884 4.338945 0.000000 11 H 2.092320 4.329043 4.175774 4.938025 2.503092 12 Ag 2.246749 6.144682 3.141540 5.313773 5.321403 13 Ag 4.887765 8.744052 5.391985 7.756878 7.787495 14 Ag 4.782210 8.526103 5.385569 7.640143 7.532010 15 Ag 6.024471 9.108685 6.550785 8.382884 8.213694 16 Ag 7.554962 11.130287 8.039017 10.242623 10.066441 17 Ag 10.110941 13.678402 10.783763 12.976482 12.342093 18 Ag 9.834673 13.571776 10.044775 12.420958 12.606075 11 12 13 14 15 11 H 0.000000 12 Ag 3.152328 0.000000 13 Ag 5.432226 2.701323 0.000000 14 Ag 5.235254 2.858771 2.752623 0.000000 15 Ag 6.340185 4.870743 5.481445 2.730163 0.000000 16 Ag 7.820324 5.728298 4.947492 2.869702 2.717202 17 Ag 10.039808 8.225974 6.998603 5.447134 5.132498 18 Ag 10.262522 7.777717 6.155689 5.101338 5.440469 16 17 18 16 Ag 0.000000 17 Ag 2.824255 0.000000 18 Ag 2.839405 2.651971 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2395148 0.0494367 0.0434862 Leave Link 202 at Fri Jul 18 02:03:12 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.9359843518 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 02:03:23 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4202 LenP2D= 17031. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1153 NPtTot= 220180 NUsed= 228324 NTot= 228356 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 02:03:38 2008, MaxMem= 1009254400 cpu: 16.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 02:03:49 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10282.7481204387 Leave Link 401 at Fri Jul 18 02:04:08 2008, MaxMem= 1009254400 cpu: 32.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228323 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850759. IEnd= 436287 IEndB= 436287 NGot=1009254400 MDV= 643618890 LenX= 643618890 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.66468093948 DIIS: error= 6.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.66468093948 IErMin= 1 ErrMin= 6.71D-03 ErrMax= 6.71D-03 EMaxC= 1.00D-01 BMatC= 3.72D-03 BMatP= 3.72D-03 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.71D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.119 Goal= None Shift= 0.000 GapD= 0.119 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.26D-04 MaxDP=2.01D-02 OVMax= 2.91D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.67462954046 Delta-E= -0.009948600978 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67462954046 IErMin= 2 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 6.44D-05 BMatP= 3.72D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: -0.717D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.710D-01 0.107D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=2.07D-03 DE=-9.95D-03 OVMax= 4.00D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67473528072 Delta-E= -0.000105740263 Rises=F Damp=F DIIS: error= 4.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67473528072 IErMin= 3 ErrMin= 4.32D-04 ErrMax= 4.32D-04 EMaxC= 1.00D-01 BMatC= 4.68D-05 BMatP= 6.44D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03 Coeff-Com: -0.457D-01 0.538D+00 0.507D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.455D-01 0.536D+00 0.510D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.85D-05 MaxDP=1.31D-03 DE=-1.06D-04 OVMax= 2.05D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67478481882 Delta-E= -0.000049538097 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67478481882 IErMin= 4 ErrMin= 1.02D-04 ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 4.68D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.973D-02 0.968D-01 0.205D+00 0.708D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.972D-02 0.967D-01 0.205D+00 0.708D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=4.24D-04 DE=-4.95D-05 OVMax= 8.17D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67478710943 Delta-E= -0.000002290608 Rises=F Damp=F DIIS: error= 4.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67478710943 IErMin= 5 ErrMin= 4.46D-05 ErrMax= 4.46D-05 EMaxC= 1.00D-01 BMatC= 5.08D-07 BMatP= 2.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-02 0.768D-02 0.684D-01 0.402D+00 0.524D+00 Coeff: -0.153D-02 0.768D-02 0.684D-01 0.402D+00 0.524D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.81D-06 MaxDP=1.47D-04 DE=-2.29D-06 OVMax= 2.82D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.67478773329 Delta-E= -0.000000623863 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67478773329 IErMin= 6 ErrMin= 2.22D-05 ErrMax= 2.22D-05 EMaxC= 1.00D-01 BMatC= 4.81D-08 BMatP= 5.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-03-0.781D-02 0.120D-01 0.137D+00 0.281D+00 0.577D+00 Coeff: 0.319D-03-0.781D-02 0.120D-01 0.137D+00 0.281D+00 0.577D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=7.25D-05 DE=-6.24D-07 OVMax= 9.29D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67478777430 Delta-E= -0.000000041009 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67478777430 IErMin= 7 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 4.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-03-0.624D-02-0.148D-02 0.343D-01 0.112D+00 0.378D+00 Coeff-Com: 0.483D+00 Coeff: 0.414D-03-0.624D-02-0.148D-02 0.343D-01 0.112D+00 0.378D+00 Coeff: 0.483D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.25D-07 MaxDP=2.98D-05 DE=-4.10D-08 OVMax= 3.36D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.67478778781 Delta-E= -0.000000013515 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67478778781 IErMin= 8 ErrMin= 3.03D-06 ErrMax= 3.03D-06 EMaxC= 1.00D-01 BMatC= 9.44D-10 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-03-0.290D-02-0.226D-02 0.487D-02 0.378D-01 0.164D+00 Coeff-Com: 0.283D+00 0.516D+00 Coeff: 0.213D-03-0.290D-02-0.226D-02 0.487D-02 0.378D-01 0.164D+00 Coeff: 0.283D+00 0.516D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=7.76D-06 DE=-1.35D-08 OVMax= 1.04D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.67478778884 Delta-E= -0.000000001022 Rises=F Damp=F DIIS: error= 9.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67478778884 IErMin= 9 ErrMin= 9.01D-07 ErrMax= 9.01D-07 EMaxC= 1.00D-01 BMatC= 4.56D-11 BMatP= 9.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.740D-04-0.960D-03-0.929D-03 0.354D-04 0.104D-01 0.501D-01 Coeff-Com: 0.101D+00 0.251D+00 0.589D+00 Coeff: 0.740D-04-0.960D-03-0.929D-03 0.354D-04 0.104D-01 0.501D-01 Coeff: 0.101D+00 0.251D+00 0.589D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.92D-08 MaxDP=2.40D-06 DE=-1.02D-09 OVMax= 4.62D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67478778889 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 4.25D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67478778889 IErMin=10 ErrMin= 4.25D-07 ErrMax= 4.25D-07 EMaxC= 1.00D-01 BMatC= 9.41D-12 BMatP= 4.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.641D-05-0.557D-04-0.160D-03-0.814D-03-0.475D-03 0.106D-02 Coeff-Com: 0.108D-01 0.575D-01 0.346D+00 0.586D+00 Coeff: 0.641D-05-0.557D-04-0.160D-03-0.814D-03-0.475D-03 0.106D-02 Coeff: 0.108D-01 0.575D-01 0.346D+00 0.586D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=6.68D-07 DE=-5.05D-11 OVMax= 1.68D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.67478778887 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 5.34D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.67478778889 IErMin=11 ErrMin= 5.34D-08 ErrMax= 5.34D-08 EMaxC= 1.00D-01 BMatC= 5.58D-13 BMatP= 9.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-05 0.368D-04-0.198D-04-0.371D-03-0.929D-03-0.270D-02 Coeff-Com: -0.168D-02 0.951D-02 0.126D+00 0.290D+00 0.580D+00 Coeff: -0.164D-05 0.368D-04-0.198D-04-0.371D-03-0.929D-03-0.270D-02 Coeff: -0.168D-02 0.951D-02 0.126D+00 0.290D+00 0.580D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.10D-09 MaxDP=2.40D-07 DE= 1.55D-11 OVMax= 4.93D-07 SCF Done: E(RB+HF-LYP) = -1268.67478779 A.U. after 11 cycles Convg = 0.8102D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246934647175D+02 PE=-6.073921874127D+03 EE= 2.518617637269D+03 Leave Link 502 at Fri Jul 18 02:06:04 2008, MaxMem= 1009254400 cpu: 416.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4202 LenP2D= 17031. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 02:06:22 2008, MaxMem= 1009254400 cpu: 28.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 02:06:33 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 02:07:28 2008, MaxMem= 1009254400 cpu: 179.4 (Enter /share/apps//g03/l716.exe) Dipole = 9.76266684D+00-7.84809945D-02-5.06387452D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001275532 -0.001311720 0.001029596 2 6 -0.000114375 -0.001172287 -0.000403456 3 6 0.000049464 0.000979735 0.000671466 4 6 0.000289669 -0.000255390 -0.000715954 5 6 0.000005334 -0.000006079 0.000232722 6 7 0.000828403 0.001947287 -0.000059912 7 1 0.000261517 -0.000036499 -0.000472185 8 1 0.000003608 -0.000024005 0.000063762 9 1 0.000327503 0.000451330 -0.000278020 10 1 -0.000021265 -0.000178449 -0.000091370 11 1 -0.000395334 -0.000458169 0.000255421 12 47 0.000180826 0.000139156 -0.001252374 13 47 -0.000608677 0.000196002 0.000498619 14 47 -0.001911402 0.000486460 -0.000581527 15 47 0.001398183 -0.000609632 0.001659745 16 47 0.000457321 -0.000292035 0.000238632 17 47 0.001263314 0.001263926 -0.000034582 18 47 -0.000738559 -0.001119631 -0.000760583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947287 RMS 0.000760574 Leave Link 716 at Fri Jul 18 02:07:39 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001838136 RMS 0.000495952 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 Trust test= 1.63D-01 RLast= 3.32D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00106 0.00154 0.00233 0.00238 0.00247 Eigenvalues --- 0.00616 0.01363 0.01972 0.01992 0.02003 Eigenvalues --- 0.02019 0.02056 0.02079 0.02094 0.02170 Eigenvalues --- 0.02219 0.03945 0.06365 0.07562 0.08300 Eigenvalues --- 0.08852 0.09110 0.09991 0.11878 0.13318 Eigenvalues --- 0.16000 0.16000 0.16015 0.16084 0.16209 Eigenvalues --- 0.22010 0.22018 0.22603 0.23679 0.24851 Eigenvalues --- 0.24927 0.29103 0.35411 0.35546 0.35666 Eigenvalues --- 0.35831 0.37703 0.41798 0.43364 0.44677 Eigenvalues --- 0.47564 0.51120 0.617661000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.79745565D-05. Quartic linear search produced a step of -0.44974. Iteration 1 RMS(Cart)= 0.03648568 RMS(Int)= 0.00034311 Iteration 2 RMS(Cart)= 0.00060907 RMS(Int)= 0.00015969 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00015969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65338 -0.00060 -0.00118 0.00008 -0.00110 2.65228 R2 2.57211 0.00176 0.00202 0.00050 0.00253 2.57464 R3 2.05043 -0.00001 -0.00005 -0.00001 -0.00006 2.05037 R4 2.65789 0.00071 0.00111 0.00020 0.00131 2.65920 R5 2.05210 -0.00062 -0.00041 -0.00044 -0.00084 2.05126 R6 2.66165 -0.00028 -0.00079 -0.00007 -0.00086 2.66079 R7 2.05376 -0.00054 -0.00040 -0.00035 -0.00075 2.05301 R8 2.65312 -0.00094 0.00011 -0.00070 -0.00060 2.65252 R9 2.05096 -0.00020 -0.00014 -0.00013 -0.00027 2.05069 R10 2.57880 -0.00073 -0.00121 -0.00018 -0.00138 2.57742 R11 2.05199 -0.00066 -0.00036 -0.00048 -0.00084 2.05115 R12 4.24574 0.00020 0.00182 0.00027 0.00208 4.24783 R13 5.10476 -0.00070 -0.01207 0.00048 -0.01139 5.09337 R14 5.40230 -0.00087 0.00290 -0.00184 0.00038 5.40267 R15 9.20437 0.00098 0.01333 0.00731 0.02119 9.22557 R16 5.20170 0.00040 0.01142 -0.00115 0.01022 5.21192 R17 5.15926 0.00184 0.02864 0.00403 0.03226 5.19152 R18 5.13477 -0.00013 -0.00558 0.00325 -0.00234 5.13243 R19 9.69902 0.00101 0.03588 0.03994 0.07582 9.77484 R20 5.33707 -0.00008 0.03874 -0.00539 0.03335 5.37042 R21 5.01150 0.00152 0.01641 0.00060 0.01701 5.02850 A1 2.13234 -0.00029 -0.00015 -0.00016 -0.00031 2.13204 A2 2.11140 0.00009 0.00094 -0.00022 0.00072 2.11212 A3 2.03944 0.00019 -0.00080 0.00038 -0.00041 2.03903 A4 2.07673 -0.00023 -0.00003 -0.00014 -0.00017 2.07656 A5 2.08950 0.00005 0.00018 -0.00006 0.00012 2.08962 A6 2.11696 0.00018 -0.00016 0.00021 0.00005 2.11701 A7 2.07557 0.00009 -0.00004 0.00002 -0.00002 2.07555 A8 2.10395 -0.00003 -0.00039 0.00018 -0.00021 2.10374 A9 2.10366 -0.00007 0.00043 -0.00020 0.00023 2.10389 A10 2.07580 0.00027 0.00014 0.00018 0.00032 2.07612 A11 2.11766 -0.00014 -0.00006 -0.00015 -0.00021 2.11745 A12 2.08973 -0.00012 -0.00008 -0.00003 -0.00011 2.08962 A13 2.13103 0.00015 0.00027 0.00008 0.00035 2.13139 A14 2.11353 -0.00008 -0.00060 0.00018 -0.00042 2.11311 A15 2.03863 -0.00007 0.00032 -0.00026 0.00006 2.03869 A16 2.07489 0.00001 -0.00020 0.00002 -0.00018 2.07472 A17 2.10122 0.00022 0.00095 0.00002 0.00097 2.10219 A18 2.10669 -0.00022 -0.00072 -0.00005 -0.00077 2.10592 A19 2.82768 -0.00011 -0.00342 0.00113 -0.00219 2.82549 A20 2.42059 -0.00015 -0.00050 -0.00094 -0.00147 2.41911 A21 1.92164 -0.00027 -0.00381 -0.00037 -0.00406 1.91758 A22 1.53373 0.00038 0.00705 -0.00073 0.00615 1.53988 A23 3.09737 -0.00006 -0.01418 0.00344 -0.01103 3.08633 A24 1.63530 0.00122 0.00588 0.00239 0.00873 1.64402 A25 1.93052 0.00016 0.01202 -0.00985 0.00266 1.93318 A26 1.10967 0.00140 0.00570 0.00388 0.00914 1.11881 A27 1.42307 0.00037 0.00516 -0.00619 -0.00156 1.42151 A28 1.43161 0.00068 -0.01517 -0.00121 -0.01626 1.41535 A29 1.08855 0.00040 -0.00688 0.00400 -0.00299 1.08555 D1 -0.00033 0.00001 0.00007 0.00035 0.00043 0.00010 D2 3.14019 -0.00002 -0.00038 0.00030 -0.00008 3.14011 D3 -3.13895 0.00000 0.00000 -0.00019 -0.00019 -3.13914 D4 0.00157 -0.00003 -0.00045 -0.00025 -0.00070 0.00087 D5 0.00011 0.00001 -0.00003 -0.00002 -0.00005 0.00006 D6 -3.11208 0.00000 -0.00124 0.00032 -0.00092 -3.11301 D7 3.13884 0.00002 0.00005 0.00051 0.00056 3.13940 D8 0.02665 0.00002 -0.00116 0.00084 -0.00032 0.02633 D9 -0.00032 -0.00001 0.00013 -0.00034 -0.00021 -0.00052 D10 3.14078 -0.00004 -0.00030 -0.00031 -0.00062 3.14016 D11 -3.14082 0.00002 0.00059 -0.00028 0.00031 -3.14051 D12 0.00028 0.00000 0.00015 -0.00026 -0.00010 0.00018 D13 0.00115 -0.00002 -0.00037 0.00000 -0.00037 0.00078 D14 3.14033 -0.00001 -0.00007 -0.00014 -0.00021 3.14012 D15 -3.13995 0.00001 0.00006 -0.00002 0.00004 -3.13991 D16 -0.00077 0.00002 0.00036 -0.00016 0.00020 -0.00057 D17 -0.00141 0.00004 0.00043 0.00034 0.00078 -0.00064 D18 3.13895 -0.00001 -0.00019 -0.00023 -0.00042 3.13853 D19 -3.14064 0.00003 0.00014 0.00048 0.00062 -3.14001 D20 -0.00027 -0.00001 -0.00048 -0.00009 -0.00058 -0.00085 D21 0.00078 -0.00003 -0.00023 -0.00034 -0.00057 0.00021 D22 3.11288 -0.00002 0.00101 -0.00067 0.00034 3.11322 D23 -3.13964 0.00001 0.00037 0.00022 0.00058 -3.13905 D24 -0.02754 0.00002 0.00161 -0.00012 0.00149 -0.02604 D25 1.51212 0.00001 0.05275 -0.01618 0.03655 1.54867 D26 -1.69466 0.00000 0.02822 -0.00993 0.01812 -1.67654 D27 -1.65953 0.00004 0.03972 -0.01267 0.02724 -1.63229 D28 -1.59953 0.00000 0.05151 -0.01584 0.03564 -1.56389 D29 1.47687 0.00000 0.02697 -0.00959 0.01722 1.49409 D30 1.51200 0.00004 0.03848 -0.01233 0.02634 1.53834 D31 -3.08449 -0.00038 -0.03189 0.01681 -0.01517 -3.09965 D32 -2.81561 0.00041 -0.03820 0.01333 -0.02492 -2.84053 D33 0.04782 -0.00037 -0.03610 0.01793 -0.01812 0.02970 D34 0.31670 0.00042 -0.04241 0.01445 -0.02787 0.28882 D35 2.10122 -0.00038 -0.01107 0.00026 -0.01071 2.09051 D36 2.35384 0.00041 -0.01013 -0.00529 -0.01547 2.33837 D37 -1.17791 -0.00012 -0.00821 0.00909 0.00092 -1.17698 D38 -1.03844 0.00001 -0.03474 0.01725 -0.01755 -1.05599 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.149867 0.001800 NO RMS Displacement 0.036828 0.001200 NO Predicted change in Energy=-1.056293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 02:07:50 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834074 -0.226459 0.149588 2 6 0 0.095548 -0.092541 1.335563 3 6 0 0.113224 1.140070 2.014194 4 6 0 0.872168 2.199753 1.481633 5 6 0 1.585804 1.993004 0.290741 6 7 0 1.568412 0.798297 -0.366999 7 1 0 -0.450255 1.272103 2.933618 8 1 0 0.842115 -1.161065 -0.401497 9 1 0 -0.477081 -0.934777 1.711059 10 1 0 0.912375 3.166965 1.972039 11 1 0 2.179548 2.786722 -0.151545 12 47 0 2.685999 0.537505 -2.299828 13 47 0 3.282338 0.490001 -4.927898 14 47 0 5.324970 -0.123163 -3.179068 15 47 0 7.276599 -0.851075 -1.387815 16 47 0 8.006619 -0.854418 -4.003825 17 47 0 10.279120 -0.092957 -5.531019 18 47 0 8.727150 -2.027443 -6.495340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403529 0.000000 3 C 2.421525 1.407189 0.000000 4 C 2.768086 2.424683 1.408029 0.000000 5 C 2.347560 2.768034 2.422040 1.403654 0.000000 6 N 1.362438 2.421082 2.811487 2.422039 1.363909 7 H 3.412625 2.171159 1.086408 2.172004 3.413215 8 H 1.085011 2.171747 3.414977 3.852555 3.313672 9 H 2.158480 1.085478 2.178381 3.420291 3.852882 10 H 3.852633 3.420042 2.179157 1.085179 2.158345 11 H 3.313644 3.852882 3.416370 2.172796 1.085420 12 Ag 3.164317 4.508155 5.058956 4.511374 3.168588 13 Ag 5.682268 7.051661 7.658885 7.057921 5.689590 14 Ag 5.590954 6.908667 7.465120 6.851680 5.522598 15 Ag 6.652810 7.717490 8.176323 7.652321 6.579626 16 Ag 8.312074 9.574684 10.124239 9.503610 8.232738 17 Ag 11.022523 12.282308 12.719907 11.955106 10.668546 18 Ag 10.473741 11.814035 12.515791 11.966705 10.640193 6 7 8 9 10 6 N 0.000000 7 H 3.897894 0.000000 8 H 2.089928 4.325912 0.000000 9 H 3.392036 2.523032 2.500875 0.000000 10 H 3.392944 2.524262 4.936644 4.338547 0.000000 11 H 2.091349 4.327605 4.175671 4.937259 2.501983 12 Ag 2.247853 6.145297 3.144632 5.316004 5.320587 13 Ag 4.882048 8.737698 5.400835 7.761377 7.771228 14 Ag 4.782107 8.524372 5.374768 7.631241 7.538556 15 Ag 6.028755 9.104226 6.517016 8.350423 8.242366 16 Ag 7.576839 11.143111 8.025019 10.229346 10.109934 17 Ag 10.165524 13.734371 10.793976 12.994315 12.436192 18 Ag 9.838135 13.565287 10.002965 12.379691 12.639188 11 12 13 14 15 11 H 0.000000 12 Ag 3.151284 0.000000 13 Ag 5.413374 2.695298 0.000000 14 Ag 5.246618 2.858970 2.758029 0.000000 15 Ag 6.382935 4.881959 5.503162 2.747235 0.000000 16 Ag 7.877355 5.757608 4.998020 2.899345 2.715963 17 Ag 10.140728 8.276084 7.046883 5.484177 5.172622 18 Ag 10.309753 7.789530 6.200030 5.118473 5.438268 16 17 18 16 Ag 0.000000 17 Ag 2.841901 0.000000 18 Ag 2.846541 2.660970 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2382699 0.0490653 0.0432041 Leave Link 202 at Fri Jul 18 02:08:02 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1657.7575030039 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 02:08:13 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4198 LenP2D= 17004. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1153 NPtTot= 220482 NUsed= 228626 NTot= 228658 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 02:08:28 2008, MaxMem= 1009254400 cpu: 17.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 02:08:39 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10288.7046624629 Leave Link 401 at Fri Jul 18 02:08:58 2008, MaxMem= 1009254400 cpu: 32.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228625 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372851061. IEnd= 436589 IEndB= 436589 NGot=1009254400 MDV= 643618588 LenX= 643618588 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67402347593 DIIS: error= 1.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67402347593 IErMin= 1 ErrMin= 1.97D-03 ErrMax= 1.97D-03 EMaxC= 1.00D-01 BMatC= 3.24D-04 BMatP= 3.24D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.095 Goal= None Shift= 0.000 GapD= 0.095 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.66D-04 MaxDP=5.79D-03 OVMax= 8.53D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67443936002 Delta-E= -0.000415884090 Rises=F Damp=T DIIS: error= 1.14D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67443936002 IErMin= 2 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 9.49D-05 BMatP= 3.24D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=3.38D-03 DE=-4.16D-04 OVMax= 2.01D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67489457176 Delta-E= -0.000455211739 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67489457176 IErMin= 3 ErrMin= 1.65D-04 ErrMax= 1.65D-04 EMaxC= 1.00D-01 BMatC= 8.55D-06 BMatP= 9.49D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: -0.634D+00 0.117D+01 0.462D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.633D+00 0.117D+01 0.463D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=6.71D-04 DE=-4.55D-04 OVMax= 1.16D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67490415550 Delta-E= -0.000009583746 Rises=F Damp=F DIIS: error= 8.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67490415550 IErMin= 4 ErrMin= 8.38D-05 ErrMax= 8.38D-05 EMaxC= 1.00D-01 BMatC= 5.72D-07 BMatP= 8.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D+00 0.431D+00 0.246D+00 0.558D+00 Coeff: -0.235D+00 0.431D+00 0.246D+00 0.558D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.75D-06 MaxDP=2.65D-04 DE=-9.58D-06 OVMax= 2.71D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67490464519 Delta-E= -0.000000489684 Rises=F Damp=F DIIS: error= 4.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67490464519 IErMin= 5 ErrMin= 4.59D-05 ErrMax= 4.59D-05 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 5.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-01 0.603D-01 0.734D-01 0.367D+00 0.533D+00 Coeff: -0.339D-01 0.603D-01 0.734D-01 0.367D+00 0.533D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=1.22D-04 DE=-4.90D-07 OVMax= 1.24D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.67490479591 Delta-E= -0.000000150722 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67490479591 IErMin= 6 ErrMin= 1.00D-05 ErrMax= 1.00D-05 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.593D-02-0.120D-01 0.161D-01 0.154D+00 0.311D+00 0.524D+00 Coeff: 0.593D-02-0.120D-01 0.161D-01 0.154D+00 0.311D+00 0.524D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=9.51D-07 MaxDP=2.99D-05 DE=-1.51D-07 OVMax= 5.26D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67490481240 Delta-E= -0.000000016490 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67490481240 IErMin= 7 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 8.42D-10 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-02-0.133D-01-0.209D-02 0.269D-01 0.814D-01 0.247D+00 Coeff-Com: 0.653D+00 Coeff: 0.706D-02-0.133D-01-0.209D-02 0.269D-01 0.814D-01 0.247D+00 Coeff: 0.653D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=9.01D-06 DE=-1.65D-08 OVMax= 1.22D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.67490481326 Delta-E= -0.000000000867 Rises=F Damp=F DIIS: error= 5.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67490481326 IErMin= 8 ErrMin= 5.41D-07 ErrMax= 5.41D-07 EMaxC= 1.00D-01 BMatC= 8.34D-11 BMatP= 8.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-02-0.588D-02-0.212D-02 0.274D-02 0.184D-01 0.838D-01 Coeff-Com: 0.332D+00 0.567D+00 Coeff: 0.315D-02-0.588D-02-0.212D-02 0.274D-02 0.184D-01 0.838D-01 Coeff: 0.332D+00 0.567D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=9.48D-08 MaxDP=2.77D-06 DE=-8.67D-10 OVMax= 5.57D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67490481340 Delta-E= -0.000000000140 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67490481340 IErMin= 9 ErrMin= 2.74D-07 ErrMax= 2.74D-07 EMaxC= 1.00D-01 BMatC= 5.72D-12 BMatP= 8.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.218D-02-0.970D-03-0.324D-03 0.432D-02 0.284D-01 Coeff-Com: 0.128D+00 0.282D+00 0.559D+00 Coeff: 0.117D-02-0.218D-02-0.970D-03-0.324D-03 0.432D-02 0.284D-01 Coeff: 0.128D+00 0.282D+00 0.559D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=6.82D-07 DE=-1.40D-10 OVMax= 1.41D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67490481342 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67490481342 IErMin=10 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 9.59D-13 BMatP= 5.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-04-0.946D-04-0.123D-03-0.624D-03-0.108D-02-0.510D-03 Coeff-Com: 0.757D-02 0.524D-01 0.310D+00 0.632D+00 Coeff: 0.536D-04-0.946D-04-0.123D-03-0.624D-03-0.108D-02-0.510D-03 Coeff: 0.757D-02 0.524D-01 0.310D+00 0.632D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.76D-09 MaxDP=2.36D-07 DE=-1.14D-11 OVMax= 4.92D-07 SCF Done: E(RB+HF-LYP) = -1268.67490481 A.U. after 10 cycles Convg = 0.7756D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246954818615D+02 PE=-6.065617531131D+03 EE= 2.514489641452D+03 Leave Link 502 at Fri Jul 18 02:10:47 2008, MaxMem= 1009254400 cpu: 389.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4198 LenP2D= 17004. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 02:11:05 2008, MaxMem= 1009254400 cpu: 28.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 02:11:15 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 02:12:11 2008, MaxMem= 1009254400 cpu: 178.4 (Enter /share/apps//g03/l716.exe) Dipole = 9.75273274D+00-1.05622649D-01-5.07664497D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000523266 -0.000626238 0.000489054 2 6 -0.000063836 -0.000549089 -0.000165070 3 6 0.000014182 0.000428458 0.000327385 4 6 0.000178664 -0.000100236 -0.000380281 5 6 -0.000041931 0.000079892 0.000114350 6 7 0.000372453 0.000861413 -0.000031532 7 1 0.000129812 -0.000004555 -0.000233482 8 1 -0.000013786 -0.000019201 0.000041771 9 1 0.000153301 0.000226042 -0.000141225 10 1 -0.000007476 -0.000088846 -0.000045897 11 1 -0.000167965 -0.000240806 0.000136328 12 47 0.000073301 0.000154710 -0.000610470 13 47 -0.000148793 0.000094056 0.000230998 14 47 -0.000390196 -0.000092732 -0.000325692 15 47 0.000527850 -0.000236794 0.000820167 16 47 0.000105734 0.000017288 -0.000242498 17 47 0.000095881 0.000339063 0.000033210 18 47 -0.000293929 -0.000242425 -0.000017115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861413 RMS 0.000304387 Leave Link 716 at Fri Jul 18 02:12:22 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000812796 RMS 0.000203334 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 Trust test= 1.11D+00 RLast= 1.30D-01 DXMaxT set to 3.89D-01 Eigenvalues --- 0.00121 0.00159 0.00232 0.00239 0.00251 Eigenvalues --- 0.00565 0.01361 0.01750 0.01977 0.02003 Eigenvalues --- 0.02018 0.02056 0.02078 0.02094 0.02163 Eigenvalues --- 0.02212 0.03978 0.06351 0.07267 0.08323 Eigenvalues --- 0.08849 0.08995 0.09908 0.09993 0.13170 Eigenvalues --- 0.16000 0.16000 0.16008 0.16085 0.16206 Eigenvalues --- 0.22013 0.22024 0.23584 0.24187 0.24853 Eigenvalues --- 0.25064 0.30496 0.35411 0.35546 0.35664 Eigenvalues --- 0.35831 0.37713 0.41795 0.43362 0.44569 Eigenvalues --- 0.47557 0.51106 0.587781000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.17195536D-05. Quartic linear search produced a step of 0.14661. Iteration 1 RMS(Cart)= 0.02916994 RMS(Int)= 0.00035599 Iteration 2 RMS(Cart)= 0.00049740 RMS(Int)= 0.00003242 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65228 -0.00028 -0.00016 -0.00030 -0.00046 2.65182 R2 2.57464 0.00081 0.00037 0.00087 0.00124 2.57587 R3 2.05037 0.00000 -0.00001 -0.00002 -0.00003 2.05035 R4 2.65920 0.00032 0.00019 0.00040 0.00060 2.65980 R5 2.05126 -0.00030 -0.00012 -0.00039 -0.00052 2.05074 R6 2.66079 -0.00011 -0.00013 -0.00018 -0.00030 2.66049 R7 2.05301 -0.00027 -0.00011 -0.00036 -0.00047 2.05254 R8 2.65252 -0.00049 -0.00009 -0.00057 -0.00065 2.65187 R9 2.05069 -0.00010 -0.00004 -0.00012 -0.00016 2.05053 R10 2.57742 -0.00031 -0.00020 -0.00030 -0.00051 2.57691 R11 2.05115 -0.00033 -0.00012 -0.00041 -0.00054 2.05061 R12 4.24783 0.00007 0.00031 0.00053 0.00084 4.24866 R13 5.09337 -0.00022 -0.00167 -0.00167 -0.00334 5.09004 R14 5.40267 -0.00035 0.00006 0.00296 0.00308 5.40575 R15 9.22557 0.00036 0.00311 0.01715 0.02020 9.24577 R16 5.21192 0.00008 0.00150 -0.00052 0.00097 5.21289 R17 5.19152 0.00038 0.00473 0.00508 0.00984 5.20137 R18 5.13243 0.00000 -0.00034 0.00087 0.00056 5.13298 R19 9.77484 0.00018 0.01112 -0.00213 0.00896 9.78380 R20 5.37042 -0.00029 0.00489 -0.00758 -0.00266 5.36776 R21 5.02850 0.00034 0.00249 0.00195 0.00444 5.03294 A1 2.13204 -0.00014 -0.00004 -0.00020 -0.00025 2.13179 A2 2.11212 0.00003 0.00011 0.00006 0.00016 2.11228 A3 2.03903 0.00011 -0.00006 0.00014 0.00008 2.03911 A4 2.07656 -0.00011 -0.00003 -0.00010 -0.00012 2.07644 A5 2.08962 0.00002 0.00002 -0.00008 -0.00006 2.08956 A6 2.11701 0.00010 0.00001 0.00017 0.00018 2.11719 A7 2.07555 0.00005 0.00000 0.00005 0.00005 2.07560 A8 2.10374 -0.00001 -0.00003 0.00003 0.00000 2.10374 A9 2.10389 -0.00004 0.00003 -0.00008 -0.00005 2.10384 A10 2.07612 0.00013 0.00005 0.00013 0.00018 2.07630 A11 2.11745 -0.00007 -0.00003 -0.00016 -0.00019 2.11726 A12 2.08962 -0.00006 -0.00002 0.00003 0.00001 2.08963 A13 2.13139 0.00006 0.00005 0.00008 0.00013 2.13152 A14 2.11311 -0.00003 -0.00006 -0.00003 -0.00009 2.11301 A15 2.03869 -0.00003 0.00001 -0.00005 -0.00004 2.03865 A16 2.07472 0.00002 -0.00003 0.00003 0.00000 2.07472 A17 2.10219 0.00012 0.00014 0.00062 0.00077 2.10296 A18 2.10592 -0.00014 -0.00011 -0.00065 -0.00076 2.10516 A19 2.82549 0.00004 -0.00032 0.00144 0.00111 2.82661 A20 2.41911 -0.00012 -0.00022 -0.00095 -0.00116 2.41796 A21 1.91758 -0.00010 -0.00060 0.00065 0.00004 1.91762 A22 1.53988 0.00006 0.00090 -0.00201 -0.00110 1.53878 A23 3.08633 0.00021 -0.00162 0.00364 0.00203 3.08836 A24 1.64402 -0.00032 0.00128 -0.00258 -0.00138 1.64264 A25 1.93318 -0.00069 0.00039 -0.00952 -0.00931 1.92387 A26 1.11881 -0.00021 0.00134 -0.00080 0.00069 1.11950 A27 1.42151 -0.00054 -0.00023 -0.00305 -0.00318 1.41833 A28 1.41535 -0.00031 -0.00238 0.00259 0.00020 1.41554 A29 1.08555 -0.00039 -0.00044 0.00056 0.00014 1.08569 D1 0.00010 -0.00001 0.00006 -0.00038 -0.00031 -0.00021 D2 3.14011 -0.00002 -0.00001 -0.00051 -0.00052 3.13959 D3 -3.13914 0.00000 -0.00003 -0.00006 -0.00009 -3.13924 D4 0.00087 -0.00001 -0.00010 -0.00019 -0.00030 0.00057 D5 0.00006 0.00001 -0.00001 0.00045 0.00044 0.00050 D6 -3.11301 0.00001 -0.00014 0.00019 0.00006 -3.11295 D7 3.13940 0.00000 0.00008 0.00015 0.00023 3.13963 D8 0.02633 0.00000 -0.00005 -0.00011 -0.00015 0.02617 D9 -0.00052 0.00000 -0.00003 0.00006 0.00003 -0.00050 D10 3.14016 -0.00001 -0.00009 -0.00015 -0.00024 3.13992 D11 -3.14051 0.00002 0.00005 0.00019 0.00024 -3.14027 D12 0.00018 0.00000 -0.00001 -0.00002 -0.00003 0.00015 D13 0.00078 0.00000 -0.00005 0.00017 0.00012 0.00090 D14 3.14012 0.00000 -0.00003 0.00003 0.00000 3.14012 D15 -3.13991 0.00001 0.00001 0.00038 0.00038 -3.13952 D16 -0.00057 0.00001 0.00003 0.00024 0.00027 -0.00030 D17 -0.00064 0.00001 0.00011 -0.00010 0.00001 -0.00063 D18 3.13853 0.00001 -0.00006 0.00019 0.00013 3.13866 D19 -3.14001 0.00001 0.00009 0.00004 0.00013 -3.13988 D20 -0.00085 0.00001 -0.00008 0.00033 0.00025 -0.00060 D21 0.00021 -0.00001 -0.00008 -0.00020 -0.00029 -0.00008 D22 3.11322 -0.00001 0.00005 0.00007 0.00012 3.11334 D23 -3.13905 -0.00001 0.00009 -0.00049 -0.00040 -3.13945 D24 -0.02604 0.00000 0.00022 -0.00021 0.00001 -0.02604 D25 1.54867 0.00000 0.00536 -0.00990 -0.00454 1.54413 D26 -1.67654 0.00007 0.00266 -0.00039 0.00228 -1.67427 D27 -1.63229 -0.00005 0.00399 -0.00369 0.00029 -1.63200 D28 -1.56389 0.00000 0.00523 -0.01017 -0.00494 -1.56883 D29 1.49409 0.00007 0.00252 -0.00066 0.00187 1.49596 D30 1.53834 -0.00005 0.00386 -0.00396 -0.00011 1.53823 D31 -3.09965 -0.00003 -0.00222 0.02856 0.02638 -3.07327 D32 -2.84053 0.00017 -0.00365 0.03413 0.03045 -2.81008 D33 0.02970 -0.00005 -0.00266 0.03054 0.02792 0.05762 D34 0.28882 0.00015 -0.00409 0.03611 0.03199 0.32081 D35 2.09051 -0.00011 -0.00157 0.00565 0.00407 2.09458 D36 2.33837 0.00014 -0.00227 0.00639 0.00414 2.34250 D37 -1.17698 -0.00003 0.00014 -0.00701 -0.00682 -1.18381 D38 -1.05599 0.00012 -0.00257 0.01166 0.00904 -1.04695 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.128287 0.001800 NO RMS Displacement 0.029401 0.001200 NO Predicted change in Energy=-1.783410D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 02:12:33 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823945 -0.225973 0.153800 2 6 0 0.087626 -0.080855 1.339541 3 6 0 0.116505 1.154688 2.013090 4 6 0 0.884021 2.205443 1.475568 5 6 0 1.594688 1.987915 0.285229 6 7 0 1.566632 0.791100 -0.367738 7 1 0 -0.445127 1.295504 2.932048 8 1 0 0.823725 -1.162824 -0.393491 9 1 0 -0.491909 -0.916356 1.718682 10 1 0 0.932813 3.174172 1.961996 11 1 0 2.194741 2.774578 -0.160437 12 47 0 2.681381 0.514851 -2.300573 13 47 0 3.277145 0.449091 -4.926569 14 47 0 5.316033 -0.174311 -3.176180 15 47 0 7.271122 -0.910836 -1.384223 16 47 0 8.016384 -0.859255 -3.995732 17 47 0 10.274655 -0.036853 -5.509758 18 47 0 8.734346 -1.959557 -6.521653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403284 0.000000 3 C 2.421499 1.407505 0.000000 4 C 2.768116 2.424852 1.407869 0.000000 5 C 2.347896 2.768143 2.421734 1.403308 0.000000 6 N 1.363094 2.421274 2.811300 2.421591 1.363641 7 H 3.412345 2.171237 1.086159 2.171625 3.412613 8 H 1.084996 2.171611 3.415063 3.852563 3.313940 9 H 2.157998 1.085205 2.178547 3.420222 3.852722 10 H 3.852585 3.420087 2.178827 1.085094 2.157970 11 H 3.313779 3.852709 3.415747 2.172192 1.085137 12 Ag 3.165886 4.509197 5.059216 4.510859 3.168152 13 Ag 5.681905 7.051100 7.658092 7.056853 5.688715 14 Ag 5.591985 6.909176 7.465243 6.851622 5.523131 15 Ag 6.663381 7.727249 8.185150 7.660592 6.588758 16 Ag 8.327715 9.588338 10.127684 9.497268 8.226249 17 Ag 11.019418 12.275601 12.696497 11.916656 10.631245 18 Ag 10.494829 11.836116 12.522282 11.955349 10.625012 6 7 8 9 10 6 N 0.000000 7 H 3.897459 0.000000 8 H 2.090549 4.325802 0.000000 9 H 3.392071 2.523246 2.500583 0.000000 10 H 3.392406 2.523710 4.936573 4.338371 0.000000 11 H 2.090856 4.326664 4.175779 4.936818 2.501372 12 Ag 2.248295 6.145306 3.146814 5.317192 5.319678 13 Ag 4.881164 8.736680 5.400587 7.760771 7.770089 14 Ag 4.783030 8.524187 5.375998 7.631677 7.538290 15 Ag 6.039125 9.112554 6.527939 8.360186 8.249766 16 Ag 7.581906 11.146043 8.050008 10.249333 10.096535 17 Ag 10.146700 13.709594 10.805743 12.997799 12.385790 18 Ag 9.839355 13.573157 10.038281 12.414313 12.617107 11 12 13 14 15 11 H 0.000000 12 Ag 3.150137 0.000000 13 Ag 5.412531 2.693532 0.000000 14 Ag 5.247201 2.860599 2.758542 0.000000 15 Ag 6.391367 4.892648 5.509035 2.752444 0.000000 16 Ag 7.861663 5.764025 5.003859 2.903912 2.716257 17 Ag 10.089816 8.262025 7.038564 5.482008 5.177364 18 Ag 10.278304 7.783225 6.174700 5.105306 5.443714 16 17 18 16 Ag 0.000000 17 Ag 2.840494 0.000000 18 Ag 2.847176 2.663320 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2370397 0.0491519 0.0432371 Leave Link 202 at Fri Jul 18 02:12:44 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1657.4615435482 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 02:12:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4198 LenP2D= 17006. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1153 NPtTot= 220482 NUsed= 228626 NTot= 228658 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 02:13:10 2008, MaxMem= 1009254400 cpu: 16.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 02:13:21 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10289.0997646783 Leave Link 401 at Fri Jul 18 02:13:40 2008, MaxMem= 1009254400 cpu: 31.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228625 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372851061. IEnd= 436589 IEndB= 436589 NGot=1009254400 MDV= 643618588 LenX= 643618588 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67464141320 DIIS: error= 8.95D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67464141320 IErMin= 1 ErrMin= 8.95D-04 ErrMax= 8.95D-04 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.95D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.83D-04 MaxDP=4.03D-03 OVMax= 3.44D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67492833689 Delta-E= -0.000286923689 Rises=F Damp=F DIIS: error= 9.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67492833689 IErMin= 2 ErrMin= 9.25D-05 ErrMax= 9.25D-05 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 1.11D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-01 0.106D+01 Coeff: -0.609D-01 0.106D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=6.84D-04 DE=-2.87D-04 OVMax= 9.07D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67492985059 Delta-E= -0.000001513705 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67492985059 IErMin= 2 ErrMin= 9.25D-05 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 1.38D-06 IDIUse=3 WtCom= 4.75D-01 WtEn= 5.25D-01 Coeff-Com: -0.434D-01 0.618D+00 0.426D+00 Coeff-En: 0.000D+00 0.257D+00 0.743D+00 Coeff: -0.206D-01 0.428D+00 0.593D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=5.16D-04 DE=-1.51D-06 OVMax= 8.13D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67493111304 Delta-E= -0.000001262452 Rises=F Damp=F DIIS: error= 9.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67493111304 IErMin= 2 ErrMin= 9.25D-05 ErrMax= 9.44D-05 EMaxC= 1.00D-01 BMatC= 8.76D-07 BMatP= 1.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-01 0.177D+00 0.401D+00 0.436D+00 Coeff: -0.142D-01 0.177D+00 0.401D+00 0.436D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.12D-06 MaxDP=2.05D-04 DE=-1.26D-06 OVMax= 3.74D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67493209615 Delta-E= -0.000000983110 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67493209615 IErMin= 5 ErrMin= 1.73D-05 ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 8.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02 0.204D-01 0.188D+00 0.272D+00 0.522D+00 Coeff: -0.259D-02 0.204D-01 0.188D+00 0.272D+00 0.522D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=4.10D-05 DE=-9.83D-07 OVMax= 5.33D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67493212469 Delta-E= -0.000000028534 Rises=F Damp=F DIIS: error= 5.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67493212469 IErMin= 6 ErrMin= 5.13D-06 ErrMax= 5.13D-06 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-03-0.970D-02 0.624D-01 0.107D+00 0.308D+00 0.532D+00 Coeff: 0.174D-03-0.970D-02 0.624D-01 0.107D+00 0.308D+00 0.532D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.33D-07 MaxDP=1.35D-05 DE=-2.85D-08 OVMax= 2.23D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67493212797 Delta-E= -0.000000003281 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67493212797 IErMin= 7 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 2.79D-10 BMatP= 2.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-03-0.763D-02 0.138D-01 0.301D-01 0.112D+00 0.292D+00 Coeff-Com: 0.558D+00 Coeff: 0.383D-03-0.763D-02 0.138D-01 0.301D-01 0.112D+00 0.292D+00 Coeff: 0.558D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=4.94D-06 DE=-3.28D-09 OVMax= 1.01D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.67493212831 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 6.73D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67493212831 IErMin= 8 ErrMin= 6.73D-07 ErrMax= 6.73D-07 EMaxC= 1.00D-01 BMatC= 3.63D-11 BMatP= 2.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-03-0.306D-02-0.509D-03 0.311D-02 0.251D-01 0.101D+00 Coeff-Com: 0.321D+00 0.552D+00 Coeff: 0.189D-03-0.306D-02-0.509D-03 0.311D-02 0.251D-01 0.101D+00 Coeff: 0.321D+00 0.552D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.38D-08 MaxDP=1.41D-06 DE=-3.42D-10 OVMax= 2.52D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67493212833 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 6.70D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67493212833 IErMin= 9 ErrMin= 6.70D-08 ErrMax= 6.70D-08 EMaxC= 1.00D-01 BMatC= 7.81D-13 BMatP= 3.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-04-0.482D-03-0.110D-02-0.106D-02-0.168D-03 0.111D-01 Coeff-Com: 0.685D-01 0.187D+00 0.736D+00 Coeff: 0.368D-04-0.482D-03-0.110D-02-0.106D-02-0.168D-03 0.111D-01 Coeff: 0.685D-01 0.187D+00 0.736D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=4.81D-07 DE=-2.23D-11 OVMax= 6.62D-07 Cycle 10 Pass 1 IDiag 1: E= -1268.67493212834 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.70D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67493212834 IErMin=10 ErrMin= 2.70D-08 ErrMax= 2.70D-08 EMaxC= 1.00D-01 BMatC= 2.34D-13 BMatP= 7.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-05-0.169D-04-0.589D-03-0.872D-03-0.203D-02-0.131D-02 Coeff-Com: 0.117D-01 0.523D-01 0.414D+00 0.527D+00 Coeff: 0.509D-05-0.169D-04-0.589D-03-0.872D-03-0.203D-02-0.131D-02 Coeff: 0.117D-01 0.523D-01 0.414D+00 0.527D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.92D-09 MaxDP=2.11D-07 DE=-3.64D-12 OVMax= 3.19D-07 SCF Done: E(RB+HF-LYP) = -1268.67493213 A.U. after 10 cycles Convg = 0.4920D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246965081553D+02 PE=-6.065030004239D+03 EE= 2.514197020407D+03 Leave Link 502 at Fri Jul 18 02:15:29 2008, MaxMem= 1009254400 cpu: 389.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4198 LenP2D= 17006. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 02:15:46 2008, MaxMem= 1009254400 cpu: 26.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 02:15:57 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 02:16:52 2008, MaxMem= 1009254400 cpu: 178.1 (Enter /share/apps//g03/l716.exe) Dipole = 9.74921101D+00-7.65319791D-02-5.07986870D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224408 -0.000219329 0.000200187 2 6 -0.000008973 -0.000208052 -0.000051783 3 6 0.000026717 0.000183993 0.000122621 4 6 0.000028681 -0.000045731 -0.000117368 5 6 0.000013783 -0.000005179 -0.000007876 6 7 0.000185812 0.000290756 0.000005051 7 1 0.000044270 -0.000001861 -0.000083104 8 1 0.000007682 0.000001501 0.000012160 9 1 0.000056289 0.000090095 -0.000045165 10 1 -0.000002510 -0.000033140 -0.000013965 11 1 -0.000068011 -0.000085368 0.000046067 12 47 0.000080363 0.000115006 -0.000421956 13 47 -0.000080405 0.000060644 0.000103999 14 47 -0.000056273 -0.000117265 -0.000129914 15 47 0.000275556 -0.000185009 0.000551103 16 47 -0.000141786 0.000076772 -0.000212605 17 47 0.000021454 0.000183427 -0.000055627 18 47 -0.000158242 -0.000101260 0.000098176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551103 RMS 0.000150781 Leave Link 716 at Fri Jul 18 02:17:03 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000649031 RMS 0.000160751 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 Trust test= 1.53D+00 RLast= 6.63D-02 DXMaxT set to 3.89D-01 Eigenvalues --- 0.00123 0.00149 0.00236 0.00244 0.00254 Eigenvalues --- 0.00357 0.01360 0.01556 0.01977 0.02003 Eigenvalues --- 0.02018 0.02056 0.02078 0.02094 0.02161 Eigenvalues --- 0.02208 0.03791 0.06346 0.06833 0.08206 Eigenvalues --- 0.08513 0.08879 0.09191 0.09994 0.13430 Eigenvalues --- 0.16000 0.16000 0.16005 0.16085 0.16209 Eigenvalues --- 0.22014 0.22024 0.23577 0.24583 0.24769 Eigenvalues --- 0.25878 0.33865 0.35411 0.35547 0.35669 Eigenvalues --- 0.35831 0.37674 0.41798 0.43331 0.44541 Eigenvalues --- 0.47568 0.51160 0.582441000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.72402643D-05. Quartic linear search produced a step of 0.93349. Iteration 1 RMS(Cart)= 0.03699387 RMS(Int)= 0.00130795 Iteration 2 RMS(Cart)= 0.00159046 RMS(Int)= 0.00011106 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00011104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65182 -0.00010 -0.00043 -0.00017 -0.00060 2.65122 R2 2.57587 0.00030 0.00116 0.00027 0.00142 2.57730 R3 2.05035 0.00000 -0.00003 -0.00002 -0.00004 2.05030 R4 2.65980 0.00012 0.00056 0.00013 0.00068 2.66048 R5 2.05074 -0.00011 -0.00048 -0.00004 -0.00052 2.05022 R6 2.66049 -0.00006 -0.00028 -0.00012 -0.00040 2.66008 R7 2.05254 -0.00009 -0.00044 -0.00004 -0.00048 2.05206 R8 2.65187 -0.00014 -0.00061 0.00005 -0.00056 2.65131 R9 2.05053 -0.00004 -0.00015 -0.00001 -0.00016 2.05038 R10 2.57691 -0.00015 -0.00047 -0.00018 -0.00066 2.57625 R11 2.05061 -0.00012 -0.00050 -0.00003 -0.00053 2.05008 R12 4.24866 0.00001 0.00078 0.00058 0.00136 4.25002 R13 5.09004 -0.00012 -0.00312 -0.00110 -0.00421 5.08583 R14 5.40575 -0.00022 0.00287 -0.00029 0.00267 5.40842 R15 9.24577 0.00016 0.01886 0.00426 0.02304 9.26881 R16 5.21289 0.00007 0.00091 0.00010 0.00100 5.21389 R17 5.20137 0.00007 0.00919 0.00238 0.01161 5.21297 R18 5.13298 0.00005 0.00052 0.00020 0.00090 5.13388 R19 9.78380 0.00001 0.00836 0.05446 0.06259 9.84639 R20 5.36776 -0.00010 -0.00248 0.00103 -0.00120 5.36656 R21 5.03294 0.00012 0.00414 0.00115 0.00530 5.03824 A1 2.13179 -0.00005 -0.00023 -0.00002 -0.00025 2.13154 A2 2.11228 0.00002 0.00015 0.00021 0.00036 2.11264 A3 2.03911 0.00002 0.00008 -0.00019 -0.00011 2.03900 A4 2.07644 -0.00004 -0.00011 0.00001 -0.00010 2.07634 A5 2.08956 0.00001 -0.00006 0.00004 -0.00001 2.08955 A6 2.11719 0.00003 0.00017 -0.00005 0.00012 2.11730 A7 2.07560 0.00001 0.00005 -0.00001 0.00004 2.07564 A8 2.10374 -0.00001 0.00000 -0.00009 -0.00009 2.10365 A9 2.10384 -0.00001 -0.00004 0.00010 0.00006 2.10390 A10 2.07630 0.00005 0.00017 0.00001 0.00018 2.07648 A11 2.11726 -0.00003 -0.00018 -0.00003 -0.00021 2.11705 A12 2.08963 -0.00002 0.00001 0.00002 0.00003 2.08966 A13 2.13152 0.00002 0.00012 0.00004 0.00016 2.13168 A14 2.11301 -0.00001 -0.00009 -0.00013 -0.00022 2.11280 A15 2.03865 -0.00001 -0.00004 0.00009 0.00005 2.03870 A16 2.07472 0.00000 0.00000 -0.00003 -0.00002 2.07470 A17 2.10296 0.00008 0.00072 0.00046 0.00117 2.10413 A18 2.10516 -0.00008 -0.00071 -0.00043 -0.00114 2.10402 A19 2.82661 0.00007 0.00104 0.00299 0.00402 2.83062 A20 2.41796 -0.00012 -0.00108 -0.00307 -0.00415 2.41381 A21 1.91762 -0.00009 0.00004 -0.00281 -0.00279 1.91483 A22 1.53878 0.00002 -0.00103 -0.00014 -0.00116 1.53763 A23 3.08836 0.00020 0.00189 0.00066 0.00257 3.09093 A24 1.64264 -0.00065 -0.00129 -0.00098 -0.00213 1.64051 A25 1.92387 -0.00064 -0.00869 -0.01999 -0.02917 1.89470 A26 1.11950 -0.00057 0.00065 -0.00037 0.00077 1.12027 A27 1.41833 -0.00055 -0.00297 -0.01965 -0.02273 1.39560 A28 1.41554 -0.00045 0.00018 -0.01683 -0.01652 1.39902 A29 1.08569 -0.00040 0.00013 -0.00012 -0.00011 1.08558 D1 -0.00021 0.00000 -0.00029 0.00075 0.00046 0.00025 D2 3.13959 -0.00001 -0.00048 0.00025 -0.00023 3.13936 D3 -3.13924 0.00000 -0.00009 -0.00007 -0.00016 -3.13939 D4 0.00057 -0.00001 -0.00028 -0.00057 -0.00085 -0.00027 D5 0.00050 0.00000 0.00041 -0.00050 -0.00008 0.00042 D6 -3.11295 0.00000 0.00005 -0.00050 -0.00044 -3.11339 D7 3.13963 0.00000 0.00021 0.00029 0.00051 3.14013 D8 0.02617 0.00000 -0.00014 0.00029 0.00015 0.02632 D9 -0.00050 0.00000 0.00003 -0.00027 -0.00024 -0.00074 D10 3.13992 -0.00001 -0.00022 -0.00064 -0.00087 3.13906 D11 -3.14027 0.00001 0.00022 0.00024 0.00046 -3.13981 D12 0.00015 0.00000 -0.00003 -0.00013 -0.00016 -0.00002 D13 0.00090 -0.00001 0.00011 -0.00043 -0.00032 0.00058 D14 3.14012 0.00000 0.00000 -0.00020 -0.00020 3.13992 D15 -3.13952 0.00000 0.00036 -0.00005 0.00030 -3.13922 D16 -0.00030 0.00001 0.00025 0.00018 0.00042 0.00012 D17 -0.00063 0.00001 0.00001 0.00071 0.00072 0.00009 D18 3.13866 0.00000 0.00012 -0.00024 -0.00012 3.13854 D19 -3.13988 0.00000 0.00012 0.00048 0.00060 -3.13928 D20 -0.00060 0.00000 0.00023 -0.00047 -0.00024 -0.00084 D21 -0.00008 0.00000 -0.00027 -0.00025 -0.00051 -0.00059 D22 3.11334 0.00000 0.00011 -0.00023 -0.00012 3.11322 D23 -3.13945 0.00000 -0.00037 0.00066 0.00029 -3.13916 D24 -0.02604 0.00000 0.00001 0.00068 0.00069 -0.02535 D25 1.54413 0.00000 -0.00424 -0.02270 -0.02694 1.51719 D26 -1.67427 0.00007 0.00213 -0.01864 -0.01649 -1.69076 D27 -1.63200 -0.00005 0.00027 -0.01978 -0.01952 -1.65152 D28 -1.56883 0.00000 -0.00462 -0.02271 -0.02733 -1.59616 D29 1.49596 0.00007 0.00175 -0.01865 -0.01688 1.47908 D30 1.53823 -0.00005 -0.00010 -0.01979 -0.01991 1.51832 D31 -3.07327 0.00008 0.02463 -0.00370 0.02125 -3.05202 D32 -2.81008 0.00000 0.02842 -0.00485 0.02330 -2.78678 D33 0.05762 0.00006 0.02606 -0.00270 0.02365 0.08127 D34 0.32081 -0.00001 0.02986 -0.00385 0.02570 0.34651 D35 2.09458 0.00002 0.00380 -0.01159 -0.00774 2.08684 D36 2.34250 -0.00001 0.00386 -0.00955 -0.00574 2.33676 D37 -1.18381 -0.00007 -0.00637 -0.05781 -0.06409 -1.24789 D38 -1.04695 0.00001 0.00843 -0.05927 -0.05094 -1.09789 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.198541 0.001800 NO RMS Displacement 0.038231 0.001200 NO Predicted change in Energy=-2.908762D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 02:17:14 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801352 -0.221974 0.146203 2 6 0 0.067336 -0.067047 1.331756 3 6 0 0.120448 1.165296 2.010430 4 6 0 0.909322 2.202394 1.477890 5 6 0 1.616859 1.975543 0.287776 6 7 0 1.565327 0.782775 -0.370418 7 1 0 -0.439465 1.313792 2.928928 8 1 0 0.783217 -1.156275 -0.405084 9 1 0 -0.529397 -0.891939 1.706641 10 1 0 0.976820 3.167904 1.968282 11 1 0 2.232687 2.751860 -0.153817 12 47 0 2.677984 0.494830 -2.303589 13 47 0 3.278761 0.406535 -4.925495 14 47 0 5.313293 -0.212157 -3.167550 15 47 0 7.273576 -0.942117 -1.369149 16 47 0 8.034420 -0.849672 -3.975529 17 47 0 10.210127 0.068210 -5.553055 18 47 0 8.766059 -1.967436 -6.490620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402967 0.000000 3 C 2.421465 1.407867 0.000000 4 C 2.768141 2.425006 1.407655 0.000000 5 C 2.348228 2.768228 2.421422 1.403012 0.000000 6 N 1.363846 2.421481 2.811128 2.421137 1.363293 7 H 3.412002 2.171295 1.085906 2.171256 3.412048 8 H 1.084972 2.171524 3.415211 3.852551 3.314105 9 H 2.157478 1.084932 2.178716 3.420107 3.852537 10 H 3.852536 3.420122 2.178437 1.085012 2.157655 11 H 3.313973 3.852519 3.415070 2.171561 1.084858 12 Ag 3.168128 4.510755 5.059770 4.510379 3.167596 13 Ag 5.679322 7.049164 7.658832 7.059935 5.692266 14 Ag 5.598095 6.912660 7.461535 6.841427 5.512615 15 Ag 6.686149 7.745355 8.187185 7.648353 6.576974 16 Ag 8.348650 9.604905 10.125352 9.477442 8.206259 17 Ag 11.004127 12.259491 12.657470 11.853012 10.563971 18 Ag 10.513355 11.851954 12.523117 11.942067 10.611541 6 7 8 9 10 6 N 0.000000 7 H 3.897032 0.000000 8 H 2.091127 4.325716 0.000000 9 H 3.392155 2.523355 2.500443 0.000000 10 H 3.391858 2.523180 4.936484 4.338141 0.000000 11 H 2.090354 4.325709 4.175837 4.936363 2.500720 12 Ag 2.249014 6.145602 3.149699 5.319057 5.318662 13 Ag 4.881202 8.737292 5.394833 7.757147 7.774847 14 Ag 4.781327 8.519964 5.389263 7.639167 7.523734 15 Ag 6.046224 9.113374 6.565062 8.387455 8.226777 16 Ag 7.583592 11.142658 8.088388 10.277539 10.063773 17 Ag 10.104598 13.671479 10.810532 12.998556 12.305794 18 Ag 9.842311 13.573357 10.070625 12.440149 12.593530 11 12 13 14 15 11 H 0.000000 12 Ag 3.148649 0.000000 13 Ag 5.418831 2.691304 0.000000 14 Ag 5.230499 2.862012 2.759070 0.000000 15 Ag 6.366558 4.904841 5.515887 2.758587 0.000000 16 Ag 7.825383 5.770137 5.009669 2.909259 2.716735 17 Ag 9.999665 8.214269 6.967936 5.454194 5.210486 18 Ag 10.252404 7.788366 6.180275 5.103469 5.432150 16 17 18 16 Ag 0.000000 17 Ag 2.839859 0.000000 18 Ag 2.847872 2.666124 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2350047 0.0492544 0.0434269 Leave Link 202 at Fri Jul 18 02:17:25 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1657.3837984313 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 02:17:36 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4202 LenP2D= 17011. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1153 NPtTot= 220482 NUsed= 228626 NTot= 228658 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 02:17:51 2008, MaxMem= 1009254400 cpu: 16.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 02:18:02 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10289.2875976719 Leave Link 401 at Fri Jul 18 02:18:21 2008, MaxMem= 1009254400 cpu: 32.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228625 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372851061. IEnd= 436589 IEndB= 436589 NGot=1009254400 MDV= 643618588 LenX= 643618588 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67390569112 DIIS: error= 2.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67390569112 IErMin= 1 ErrMin= 2.22D-03 ErrMax= 2.22D-03 EMaxC= 1.00D-01 BMatC= 3.63D-04 BMatP= 3.63D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 GapD= 0.092 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.00D-04 MaxDP=7.52D-03 OVMax= 9.37D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67441342919 Delta-E= -0.000507738072 Rises=F Damp=T DIIS: error= 1.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67441342919 IErMin= 2 ErrMin= 1.27D-03 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 3.63D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: -0.117D+01 0.217D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+01 0.215D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.79D-04 MaxDP=5.10D-03 DE=-5.08D-04 OVMax= 1.30D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67497861746 Delta-E= -0.000565188271 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67497861746 IErMin= 3 ErrMin= 1.47D-04 ErrMax= 1.47D-04 EMaxC= 1.00D-01 BMatC= 2.63D-06 BMatP= 1.07D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: -0.590D+00 0.109D+01 0.503D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.589D+00 0.109D+01 0.504D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=4.48D-04 DE=-5.65D-04 OVMax= 7.94D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67498116835 Delta-E= -0.000002550887 Rises=F Damp=F DIIS: error= 7.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67498116835 IErMin= 4 ErrMin= 7.16D-05 ErrMax= 7.16D-05 EMaxC= 1.00D-01 BMatC= 5.51D-07 BMatP= 2.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.758D-01 0.136D+00 0.313D+00 0.626D+00 Coeff: -0.758D-01 0.136D+00 0.313D+00 0.626D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.85D-06 MaxDP=2.02D-04 DE=-2.55D-06 OVMax= 3.13D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67498174896 Delta-E= -0.000000580616 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67498174896 IErMin= 5 ErrMin= 2.63D-05 ErrMax= 2.63D-05 EMaxC= 1.00D-01 BMatC= 6.30D-08 BMatP= 5.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.167D-01 0.159D+00 0.383D+00 0.452D+00 Coeff: -0.103D-01 0.167D-01 0.159D+00 0.383D+00 0.452D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=6.30D-05 DE=-5.81D-07 OVMax= 8.15D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67498181722 Delta-E= -0.000000068261 Rises=F Damp=F DIIS: error= 6.81D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67498181722 IErMin= 6 ErrMin= 6.81D-06 ErrMax= 6.81D-06 EMaxC= 1.00D-01 BMatC= 5.28D-09 BMatP= 6.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.902D-02-0.173D-01 0.276D-01 0.918D-01 0.247D+00 0.642D+00 Coeff: 0.902D-02-0.173D-01 0.276D-01 0.918D-01 0.247D+00 0.642D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.36D-07 MaxDP=2.09D-05 DE=-6.83D-08 OVMax= 3.30D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67498182273 Delta-E= -0.000000005509 Rises=F Damp=F DIIS: error= 3.64D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67498182273 IErMin= 7 ErrMin= 3.64D-06 ErrMax= 3.64D-06 EMaxC= 1.00D-01 BMatC= 9.69D-10 BMatP= 5.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-02-0.123D-01 0.968D-03 0.178D-01 0.105D+00 0.390D+00 Coeff-Com: 0.492D+00 Coeff: 0.657D-02-0.123D-01 0.968D-03 0.178D-01 0.105D+00 0.390D+00 Coeff: 0.492D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=8.35D-06 DE=-5.51D-09 OVMax= 1.62D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.67498182388 Delta-E= -0.000000001151 Rises=F Damp=F DIIS: error= 6.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67498182388 IErMin= 8 ErrMin= 6.93D-07 ErrMax= 6.93D-07 EMaxC= 1.00D-01 BMatC= 4.76D-11 BMatP= 9.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-02-0.507D-02-0.160D-02 0.221D-02 0.359D-01 0.156D+00 Coeff-Com: 0.257D+00 0.553D+00 Coeff: 0.272D-02-0.507D-02-0.160D-02 0.221D-02 0.359D-01 0.156D+00 Coeff: 0.257D+00 0.553D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=1.47D-06 DE=-1.15D-09 OVMax= 3.27D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67498182394 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67498182394 IErMin= 9 ErrMin= 1.38D-07 ErrMax= 1.38D-07 EMaxC= 1.00D-01 BMatC= 2.65D-12 BMatP= 4.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-03-0.875D-03-0.722D-03-0.834D-03 0.416D-02 0.251D-01 Coeff-Com: 0.583D-01 0.233D+00 0.681D+00 Coeff: 0.473D-03-0.875D-03-0.722D-03-0.834D-03 0.416D-02 0.251D-01 Coeff: 0.583D-01 0.233D+00 0.681D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=5.72D-07 DE=-6.05D-11 OVMax= 9.89D-07 Cycle 10 Pass 1 IDiag 1: E= -1268.67498182394 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 5.28D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.67498182394 IErMin=10 ErrMin= 5.28D-08 ErrMax= 5.28D-08 EMaxC= 1.00D-01 BMatC= 5.27D-13 BMatP= 2.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-04 0.569D-04-0.233D-03-0.669D-03-0.144D-02-0.257D-02 Coeff-Com: 0.457D-02 0.649D-01 0.373D+00 0.562D+00 Coeff: -0.278D-04 0.569D-04-0.233D-03-0.669D-03-0.144D-02-0.257D-02 Coeff: 0.457D-02 0.649D-01 0.373D+00 0.562D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.55D-09 MaxDP=2.36D-07 DE= 5.91D-12 OVMax= 4.09D-07 SCF Done: E(RB+HF-LYP) = -1268.67498182 A.U. after 10 cycles Convg = 0.6555D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246974849970D+02 PE=-6.064881877423D+03 EE= 2.514125612171D+03 Leave Link 502 at Fri Jul 18 02:20:10 2008, MaxMem= 1009254400 cpu: 389.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4202 LenP2D= 17011. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 02:20:27 2008, MaxMem= 1009254400 cpu: 28.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 02:20:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 02:21:33 2008, MaxMem= 1009254400 cpu: 176.8 (Enter /share/apps//g03/l716.exe) Dipole = 9.73547422D+00-5.73040221D-02-5.09114482D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236799 0.000194422 -0.000120546 2 6 -0.000010053 0.000167028 0.000076486 3 6 -0.000000764 -0.000099267 -0.000103984 4 6 -0.000063150 0.000013647 0.000155030 5 6 -0.000017813 -0.000017769 -0.000123797 6 7 -0.000049127 -0.000318684 0.000008963 7 1 -0.000030039 0.000008339 0.000077549 8 1 0.000002509 0.000017247 -0.000020840 9 1 -0.000038359 -0.000048572 0.000052304 10 1 0.000008470 0.000023265 0.000016636 11 1 0.000058909 0.000057766 -0.000031906 12 47 0.000072059 0.000047002 -0.000152784 13 47 -0.000010446 0.000037462 -0.000055922 14 47 0.000338799 -0.000169776 0.000081787 15 47 0.000019745 -0.000098328 0.000248770 16 47 -0.000431042 0.000093879 -0.000233394 17 47 -0.000114469 0.000021005 -0.000147464 18 47 0.000027973 0.000071334 0.000273114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431042 RMS 0.000133098 Leave Link 716 at Fri Jul 18 02:21:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001054034 RMS 0.000216148 Search for a local minimum. Step number 15 out of a maximum of 98 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= 1.71D+00 RLast= 1.35D-01 DXMaxT set to 4.04D-01 Eigenvalues --- 0.00015 0.00150 0.00224 0.00236 0.00260 Eigenvalues --- 0.00542 0.01363 0.01930 0.01982 0.02003 Eigenvalues --- 0.02019 0.02056 0.02078 0.02106 0.02166 Eigenvalues --- 0.02299 0.03702 0.06510 0.07320 0.08275 Eigenvalues --- 0.08479 0.08909 0.09221 0.10017 0.13960 Eigenvalues --- 0.16000 0.16000 0.16004 0.16085 0.16212 Eigenvalues --- 0.22015 0.22026 0.23576 0.24518 0.24764 Eigenvalues --- 0.26992 0.35411 0.35540 0.35627 0.35829 Eigenvalues --- 0.37091 0.37762 0.41814 0.43327 0.45103 Eigenvalues --- 0.47589 0.51201 0.715091000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.14403433D-04. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.404) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.14276524 RMS(Int)= 0.03070562 Iteration 2 RMS(Cart)= 0.07382292 RMS(Int)= 0.00898302 Iteration 3 RMS(Cart)= 0.00644646 RMS(Int)= 0.00304031 Iteration 4 RMS(Cart)= 0.00011625 RMS(Int)= 0.00304023 Iteration 5 RMS(Cart)= 0.00000878 RMS(Int)= 0.00304023 Iteration 6 RMS(Cart)= 0.00000063 RMS(Int)= 0.00304023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65122 0.00012 -0.00120 -0.00104 -0.00224 2.64899 R2 2.57730 -0.00027 0.00284 0.00253 0.00538 2.58267 R3 2.05030 0.00000 -0.00009 -0.00007 -0.00016 2.05014 R4 2.66048 -0.00010 0.00137 0.00123 0.00260 2.66308 R5 2.05022 0.00008 -0.00103 -0.00099 -0.00202 2.04820 R6 2.66008 0.00000 -0.00081 -0.00069 -0.00150 2.65859 R7 2.05206 0.00008 -0.00096 -0.00091 -0.00187 2.05019 R8 2.65131 0.00019 -0.00112 -0.00116 -0.00228 2.64903 R9 2.05038 0.00003 -0.00031 -0.00029 -0.00060 2.04978 R10 2.57625 0.00007 -0.00131 -0.00110 -0.00241 2.57384 R11 2.05008 0.00009 -0.00105 -0.00101 -0.00206 2.04802 R12 4.25002 -0.00007 0.00272 0.00240 0.00512 4.25514 R13 5.08583 0.00001 -0.00842 -0.00810 -0.01677 5.06906 R14 5.40842 -0.00008 0.00534 0.01273 0.01954 5.42796 R15 9.26881 -0.00005 0.04608 0.05808 0.10299 9.37180 R16 5.21389 0.00006 0.00199 -0.00055 0.00146 5.21535 R17 5.21297 -0.00030 0.02322 0.02298 0.04699 5.25996 R18 5.13388 0.00016 0.00181 0.00175 0.01078 5.14466 R19 9.84639 -0.00024 0.12519 0.13043 0.24714 10.09353 R20 5.36656 0.00014 -0.00240 -0.00891 -0.00227 5.36428 R21 5.03824 -0.00017 0.01060 0.00881 0.01940 5.05765 A1 2.13154 0.00006 -0.00051 -0.00051 -0.00102 2.13052 A2 2.11264 0.00000 0.00073 0.00061 0.00134 2.11398 A3 2.03900 -0.00006 -0.00022 -0.00009 -0.00031 2.03869 A4 2.07634 0.00003 -0.00020 -0.00021 -0.00041 2.07592 A5 2.08955 0.00000 -0.00003 -0.00004 -0.00007 2.08947 A6 2.11730 -0.00003 0.00023 0.00025 0.00048 2.11778 A7 2.07564 -0.00002 0.00007 0.00012 0.00019 2.07584 A8 2.10365 0.00001 -0.00019 -0.00017 -0.00036 2.10328 A9 2.10390 0.00002 0.00011 0.00005 0.00016 2.10406 A10 2.07648 -0.00003 0.00036 0.00030 0.00066 2.07713 A11 2.11705 0.00001 -0.00042 -0.00031 -0.00074 2.11631 A12 2.08966 0.00002 0.00007 0.00002 0.00008 2.08974 A13 2.13168 -0.00002 0.00033 0.00029 0.00062 2.13230 A14 2.11280 0.00001 -0.00044 -0.00050 -0.00094 2.11186 A15 2.03870 0.00001 0.00010 0.00021 0.00032 2.03902 A16 2.07470 -0.00001 -0.00005 0.00001 -0.00004 2.07466 A17 2.10413 -0.00002 0.00235 0.00262 0.00496 2.10909 A18 2.10402 0.00004 -0.00228 -0.00259 -0.00487 2.09915 A19 2.83062 0.00008 0.00803 0.01199 0.01984 2.85046 A20 2.41381 -0.00010 -0.00830 -0.01085 -0.01903 2.39477 A21 1.91483 -0.00004 -0.00558 -0.00673 -0.01259 1.90224 A22 1.53763 -0.00004 -0.00231 -0.00518 -0.00714 1.53048 A23 3.09093 0.00023 0.00514 0.00895 0.01471 3.10564 A24 1.64051 -0.00105 -0.00426 -0.00549 -0.00603 1.63448 A25 1.89470 -0.00060 -0.05834 -0.08019 -0.14483 1.74987 A26 1.12027 -0.00100 0.00153 0.00127 0.00940 1.12967 A27 1.39560 -0.00054 -0.04546 -0.06499 -0.11456 1.28104 A28 1.39902 -0.00063 -0.03305 -0.03988 -0.06836 1.33066 A29 1.08558 -0.00048 -0.00023 0.00053 -0.00431 1.08127 D1 0.00025 -0.00002 0.00092 -0.00023 0.00068 0.00093 D2 3.13936 0.00000 -0.00046 -0.00084 -0.00131 3.13806 D3 -3.13939 0.00000 -0.00031 -0.00033 -0.00064 -3.14003 D4 -0.00027 0.00001 -0.00169 -0.00094 -0.00263 -0.00291 D5 0.00042 0.00000 -0.00017 0.00060 0.00043 0.00085 D6 -3.11339 0.00001 -0.00089 -0.00090 -0.00180 -3.11519 D7 3.14013 -0.00001 0.00101 0.00069 0.00171 -3.14135 D8 0.02632 -0.00001 0.00029 -0.00081 -0.00052 0.02580 D9 -0.00074 0.00001 -0.00048 -0.00016 -0.00064 -0.00138 D10 3.13906 0.00002 -0.00173 -0.00077 -0.00250 3.13656 D11 -3.13981 0.00000 0.00092 0.00046 0.00138 -3.13843 D12 -0.00002 0.00001 -0.00033 -0.00015 -0.00047 -0.00049 D13 0.00058 0.00001 -0.00064 0.00017 -0.00047 0.00011 D14 3.13992 0.00001 -0.00040 -0.00008 -0.00048 3.13943 D15 -3.13922 0.00000 0.00061 0.00078 0.00139 -3.13783 D16 0.00012 0.00000 0.00085 0.00053 0.00138 0.00150 D17 0.00009 -0.00002 0.00144 0.00020 0.00164 0.00173 D18 3.13854 0.00000 -0.00024 -0.00034 -0.00058 3.13796 D19 -3.13928 -0.00002 0.00120 0.00045 0.00165 -3.13763 D20 -0.00084 0.00001 -0.00047 -0.00009 -0.00056 -0.00140 D21 -0.00059 0.00001 -0.00103 -0.00059 -0.00162 -0.00221 D22 3.11322 0.00001 -0.00023 0.00100 0.00076 3.11399 D23 -3.13916 -0.00001 0.00058 -0.00007 0.00052 -3.13865 D24 -0.02535 -0.00001 0.00138 0.00152 0.00289 -0.02245 D25 1.51719 0.00000 -0.05389 -0.07950 -0.13346 1.38372 D26 -1.69076 0.00006 -0.03299 -0.06157 -0.09427 -1.78503 D27 -1.65152 -0.00008 -0.03905 -0.06935 -0.10862 -1.76014 D28 -1.59616 0.00000 -0.05466 -0.08108 -0.13580 -1.73196 D29 1.47908 0.00006 -0.03376 -0.06314 -0.09661 1.38247 D30 1.51832 -0.00008 -0.03982 -0.07093 -0.11096 1.40736 D31 -3.05202 0.00016 0.04250 0.03496 0.08762 -2.96440 D32 -2.78678 -0.00014 0.04660 0.05130 0.08862 -2.69816 D33 0.08127 0.00013 0.04730 0.03837 0.09527 0.17654 D34 0.34651 -0.00016 0.05141 0.05472 0.09627 0.44278 D35 2.08684 0.00013 -0.01549 -0.02575 -0.03561 2.05123 D36 2.33676 -0.00013 -0.01148 -0.00529 -0.02245 2.31432 D37 -1.24789 -0.00021 -0.12817 -0.22649 -0.35355 -1.60144 D38 -1.09789 -0.00018 -0.10187 -0.19654 -0.30010 -1.39799 Item Value Threshold Converged? Maximum Force 0.001054 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.867787 0.001800 NO RMS Displacement 0.198748 0.001200 NO Predicted change in Energy=-1.878884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 02:21:55 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687935 -0.191756 0.104306 2 6 0 -0.032054 0.008786 1.290222 3 6 0 0.144726 1.213362 1.999943 4 6 0 1.039417 2.175180 1.496258 5 6 0 1.726966 1.906022 0.304667 6 7 0 1.556396 0.743578 -0.384335 7 1 0 -0.403110 1.397119 2.918176 8 1 0 0.577953 -1.105047 -0.470834 9 1 0 -0.713434 -0.757545 1.641239 10 1 0 1.202735 3.115962 2.010863 11 1 0 2.421090 2.625383 -0.113974 12 47 0 2.653929 0.399957 -2.320207 13 47 0 3.275567 0.208455 -4.922577 14 47 0 5.295381 -0.379428 -3.136106 15 47 0 7.285748 -1.058084 -1.312520 16 47 0 8.110270 -0.813230 -3.895517 17 47 0 9.772337 0.527424 -5.765850 18 47 0 9.056875 -1.995613 -6.300151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401783 0.000000 3 C 2.421337 1.409241 0.000000 4 C 2.768295 2.425647 1.406864 0.000000 5 C 2.349553 2.768569 2.420170 1.401806 0.000000 6 N 1.366691 2.422237 2.810390 2.419376 1.362018 7 H 3.410685 2.171495 1.084916 2.169819 3.409785 8 H 1.084888 2.171186 3.415764 3.852569 3.314840 9 H 2.155485 1.083861 2.179354 3.419705 3.851826 10 H 3.852399 3.420318 2.177014 1.084694 2.156358 11 H 3.314776 3.851786 3.412372 2.168997 1.083766 12 Ag 3.177030 4.516936 5.061761 4.508156 3.165036 13 Ag 5.667941 7.041242 7.663765 7.076003 5.709989 14 Ag 5.635960 6.937193 7.446155 6.789554 5.458552 15 Ag 6.803606 7.839815 8.193050 7.573630 6.503943 16 Ag 8.454341 9.688397 10.115010 9.380767 8.110638 17 Ag 10.839848 12.090625 12.388259 11.476811 10.172498 18 Ag 10.691591 12.009996 12.594264 11.935624 10.610087 6 7 8 9 10 6 N 0.000000 7 H 3.895300 0.000000 8 H 2.093382 4.325356 0.000000 9 H 3.392411 2.523777 2.499857 0.000000 10 H 3.389728 2.521186 4.936202 4.337325 0.000000 11 H 2.088535 4.321882 4.176196 4.934593 2.497996 12 Ag 2.251722 6.146583 3.161470 5.326537 5.314209 13 Ag 4.882371 8.742025 5.368466 7.741380 7.798899 14 Ag 4.776337 8.501956 5.466656 7.685822 7.447066 15 Ag 6.077251 9.112922 6.760559 8.532404 8.091389 16 Ag 7.596402 11.126083 8.279458 10.417127 9.901410 17 Ag 9.823905 13.405536 10.734936 12.902229 11.858156 18 Ag 9.937667 13.637430 10.327932 12.651380 12.525520 11 12 13 14 15 11 H 0.000000 12 Ag 3.142324 0.000000 13 Ag 5.449251 2.682431 0.000000 14 Ag 5.140401 2.872351 2.759843 0.000000 15 Ag 6.218468 4.959341 5.542399 2.783451 0.000000 16 Ag 7.647935 5.807331 5.047083 2.947625 2.722437 17 Ag 9.507154 7.909516 6.559030 5.270775 5.341265 18 Ag 10.181161 7.910526 6.338703 5.174173 5.375157 16 17 18 16 Ag 0.000000 17 Ag 2.838655 0.000000 18 Ag 2.841892 2.676392 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2259273 0.0496953 0.0442524 Leave Link 202 at Fri Jul 18 02:22:06 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1656.7179938608 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 02:22:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4206 LenP2D= 17031. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 229 229 229 229. Leave Link 302 at Fri Jul 18 02:22:32 2008, MaxMem= 1009254400 cpu: 17.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 02:22:43 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10290.6704316669 Leave Link 401 at Fri Jul 18 02:23:02 2008, MaxMem= 1009254400 cpu: 32.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.64517786363 DIIS: error= 1.15D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.64517786363 IErMin= 1 ErrMin= 1.15D-02 ErrMax= 1.15D-02 EMaxC= 1.00D-01 BMatC= 9.93D-03 BMatP= 9.93D-03 IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.02D-02 MaxDP=9.77D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.49550153729 Delta-E= 1.149676326340 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.37D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1268.64517786363 IErMin= 1 ErrMin= 1.15D-02 ErrMax= 1.37D-01 EMaxC= 1.00D+00 BMatC= 2.04D+00 BMatP= 9.93D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.997D+00 0.283D-02 Coeff: 0.997D+00 0.283D-02 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.57D-03 MaxDP=4.25D-02 DE= 1.15D+00 OVMax= 6.60D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.67436660302 Delta-E= -1.178865065729 Rises=F Damp=F DIIS: error= 1.73D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67436660302 IErMin= 3 ErrMin= 1.73D-03 ErrMax= 1.73D-03 EMaxC= 1.00D+00 BMatC= 2.61D-04 BMatP= 9.93D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-01 0.399D-02 0.105D+01 Coeff: -0.557D-01 0.399D-02 0.105D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.49D-04 MaxDP=6.02D-03 DE=-1.18D+00 OVMax= 6.69D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67468726600 Delta-E= -0.000320662977 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67468726600 IErMin= 4 ErrMin= 1.04D-03 ErrMax= 1.04D-03 EMaxC= 1.00D+00 BMatC= 2.23D-04 BMatP= 2.61D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-01 0.723D-03 0.539D+00 0.505D+00 Coeff: -0.450D-01 0.723D-03 0.539D+00 0.505D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=9.21D-05 MaxDP=3.59D-03 DE=-3.21D-04 OVMax= 3.96D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.67488253835 Delta-E= -0.000195272354 Rises=F Damp=F DIIS: error= 5.11D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67488253835 IErMin= 5 ErrMin= 5.11D-04 ErrMax= 5.11D-04 EMaxC= 1.00D+00 BMatC= 3.25D-05 BMatP= 2.23D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-01-0.209D-03 0.219D+00 0.312D+00 0.490D+00 Coeff: -0.208D-01-0.209D-03 0.219D+00 0.312D+00 0.490D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.62D-05 MaxDP=1.78D-03 DE=-1.95D-04 OVMax= 1.95D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.67491459540 Delta-E= -0.000032057049 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67491459540 IErMin= 6 ErrMin= 1.84D-04 ErrMax= 1.84D-04 EMaxC= 1.00D+00 BMatC= 3.81D-06 BMatP= 3.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-02-0.162D-03 0.439D-01 0.108D+00 0.296D+00 0.558D+00 Coeff: -0.514D-02-0.162D-03 0.439D-01 0.108D+00 0.296D+00 0.558D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=4.62D-04 DE=-3.21D-05 OVMax= 5.69D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.67491824349 Delta-E= -0.000003648089 Rises=F Damp=F DIIS: error= 4.44D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67491824349 IErMin= 7 ErrMin= 4.44D-05 ErrMax= 4.44D-05 EMaxC= 1.00D+00 BMatC= 3.46D-07 BMatP= 3.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.184D-04-0.445D-02 0.145D-01 0.883D-01 0.292D+00 Coeff-Com: 0.610D+00 Coeff: -0.127D-03 0.184D-04-0.445D-02 0.145D-01 0.883D-01 0.292D+00 Coeff: 0.610D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=1.43D-04 DE=-3.65D-06 OVMax= 3.22D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.67491865002 Delta-E= -0.000000406527 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67491865002 IErMin= 8 ErrMin= 2.67D-05 ErrMax= 2.67D-05 EMaxC= 1.00D+00 BMatC= 4.59D-08 BMatP= 3.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D-03 0.155D-04-0.633D-02-0.152D-02 0.233D-01 0.113D+00 Coeff-Com: 0.353D+00 0.519D+00 Coeff: 0.366D-03 0.155D-04-0.633D-02-0.152D-02 0.233D-01 0.113D+00 Coeff: 0.353D+00 0.519D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=4.69D-05 DE=-4.07D-07 OVMax= 1.24D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.67491870594 Delta-E= -0.000000055923 Rises=F Damp=F DIIS: error= 7.68D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67491870594 IErMin= 9 ErrMin= 7.68D-06 ErrMax= 7.68D-06 EMaxC= 1.00D+00 BMatC= 4.10D-09 BMatP= 4.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-03-0.939D-06-0.287D-02-0.246D-02 0.206D-02 0.258D-01 Coeff-Com: 0.121D+00 0.280D+00 0.576D+00 Coeff: 0.204D-03-0.939D-06-0.287D-02-0.246D-02 0.206D-02 0.258D-01 Coeff: 0.121D+00 0.280D+00 0.576D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.24D-07 MaxDP=1.34D-05 DE=-5.59D-08 OVMax= 3.11D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.67491871077 Delta-E= -0.000000004834 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67491871077 IErMin=10 ErrMin= 1.60D-06 ErrMax= 1.60D-06 EMaxC= 1.00D+00 BMatC= 2.62D-10 BMatP= 4.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.768D-04-0.771D-06-0.983D-03-0.115D-02-0.828D-03 0.459D-02 Coeff-Com: 0.337D-01 0.999D-01 0.282D+00 0.583D+00 Coeff: 0.768D-04-0.771D-06-0.983D-03-0.115D-02-0.828D-03 0.459D-02 Coeff: 0.337D-01 0.999D-01 0.282D+00 0.583D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=3.82D-06 DE=-4.83D-09 OVMax= 7.31D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.67491871112 Delta-E= -0.000000000350 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.67491871112 IErMin=11 ErrMin= 3.36D-07 ErrMax= 3.36D-07 EMaxC= 1.00D+00 BMatC= 2.87D-11 BMatP= 2.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-04 0.483D-07-0.221D-03-0.355D-03-0.644D-03-0.215D-03 Coeff-Com: 0.511D-02 0.243D-01 0.887D-01 0.295D+00 0.588D+00 Coeff: 0.193D-04 0.483D-07-0.221D-03-0.355D-03-0.644D-03-0.215D-03 Coeff: 0.511D-02 0.243D-01 0.887D-01 0.295D+00 0.588D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.44D-08 MaxDP=1.18D-06 DE=-3.50D-10 OVMax= 2.76D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.67491871117 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 8.74D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.67491871117 IErMin=12 ErrMin= 8.74D-08 ErrMax= 8.74D-08 EMaxC= 1.00D+00 BMatC= 2.01D-12 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-06 0.725D-07 0.175D-04-0.242D-04-0.171D-03-0.585D-03 Coeff-Com: -0.170D-02-0.105D-02 0.642D-02 0.643D-01 0.259D+00 0.674D+00 Coeff: -0.235D-06 0.725D-07 0.175D-04-0.242D-04-0.171D-03-0.585D-03 Coeff: -0.170D-02-0.105D-02 0.642D-02 0.643D-01 0.259D+00 0.674D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=2.98D-07 DE=-4.73D-11 OVMax= 7.14D-07 Cycle 13 Pass 1 IDiag 1: E= -1268.67491871116 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1268.67491871117 IErMin=13 ErrMin= 3.43D-08 ErrMax= 3.43D-08 EMaxC= 1.00D+00 BMatC= 1.37D-13 BMatP= 2.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-05 0.169D-09 0.203D-04 0.916D-05-0.353D-04-0.243D-03 Coeff-Com: -0.102D-02-0.184D-02-0.231D-02 0.107D-01 0.757D-01 0.300D+00 Coeff-Com: 0.619D+00 Coeff: -0.116D-05 0.169D-09 0.203D-04 0.916D-05-0.353D-04-0.243D-03 Coeff: -0.102D-02-0.184D-02-0.231D-02 0.107D-01 0.757D-01 0.300D+00 Coeff: 0.619D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.88D-09 MaxDP=1.23D-07 DE= 6.37D-12 OVMax= 2.29D-07 SCF Done: E(RB+HF-LYP) = -1268.67491871 A.U. after 13 cycles Convg = 0.3876D-08 -V/T = 3.0308 S**2 = 0.0000 KE= 6.247021232718D+02 PE=-6.063579891765D+03 EE= 2.513484855921D+03 Leave Link 502 at Fri Jul 18 02:25:10 2008, MaxMem= 1009254400 cpu: 467.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4206 LenP2D= 17031. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 02:25:28 2008, MaxMem= 1009254400 cpu: 27.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 02:25:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 02:26:34 2008, MaxMem= 1009254400 cpu: 178.3 (Enter /share/apps//g03/l716.exe) Dipole = 9.67347946D+00 2.53792211D-02-5.13702333D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002069103 0.001584368 -0.001320598 2 6 0.000212891 0.001586441 0.000644337 3 6 -0.000174009 -0.001173956 -0.000999150 4 6 -0.000477032 0.000280813 0.001175907 5 6 -0.000091789 -0.000123956 -0.000511484 6 7 -0.001167209 -0.002492179 -0.000123791 7 1 -0.000332628 0.000073810 0.000702829 8 1 0.000018985 0.000081367 -0.000131768 9 1 -0.000476686 -0.000557330 0.000410703 10 1 0.000058369 0.000223615 0.000140409 11 1 0.000609978 0.000572092 -0.000349708 12 47 0.000218176 -0.000169186 0.000938797 13 47 0.000223761 -0.000102793 -0.000780678 14 47 0.002147016 -0.000298927 0.000949616 15 47 -0.000874567 0.000202584 -0.001218378 16 47 -0.002192475 0.000347797 0.000398162 17 47 -0.000214184 -0.001037863 -0.000233017 18 47 0.000442300 0.001003302 0.000307812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492179 RMS 0.000890255 Leave Link 716 at Fri Jul 18 02:26:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004434117 RMS 0.000870374 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 15 Trust test=-3.36D-01 RLast= 6.67D-01 DXMaxT set to 2.02D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.57814. Iteration 1 RMS(Cart)= 0.11023937 RMS(Int)= 0.01338391 Iteration 2 RMS(Cart)= 0.01190661 RMS(Int)= 0.00072578 Iteration 3 RMS(Cart)= 0.00021241 RMS(Int)= 0.00071196 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00071196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64899 0.00098 0.00129 0.00000 0.00129 2.65028 R2 2.58267 -0.00241 -0.00311 0.00000 -0.00311 2.57956 R3 2.05014 0.00000 0.00009 0.00000 0.00009 2.05023 R4 2.66308 -0.00096 -0.00150 0.00000 -0.00150 2.66158 R5 2.04820 0.00083 0.00117 0.00000 0.00117 2.04937 R6 2.65859 0.00023 0.00086 0.00000 0.00086 2.65945 R7 2.05019 0.00077 0.00108 0.00000 0.00108 2.05128 R8 2.64903 0.00145 0.00132 0.00000 0.00132 2.65035 R9 2.04978 0.00027 0.00035 0.00000 0.00035 2.05012 R10 2.57384 0.00086 0.00139 0.00000 0.00139 2.57523 R11 2.04802 0.00091 0.00119 0.00000 0.00119 2.04921 R12 4.25514 -0.00044 -0.00296 0.00000 -0.00296 4.25218 R13 5.06906 0.00051 0.00969 0.00000 0.00975 5.07881 R14 5.42796 0.00060 -0.01130 0.00000 -0.01163 5.41633 R15 9.37180 -0.00114 -0.05954 0.00000 -0.05928 9.31252 R16 5.21535 0.00013 -0.00084 0.00000 -0.00085 5.21450 R17 5.25996 -0.00180 -0.02716 0.00000 -0.02734 5.23262 R18 5.14466 0.00009 -0.00623 0.00000 -0.00756 5.13710 R19 10.09353 -0.00120 -0.14288 0.00000 -0.14120 9.95233 R20 5.36428 0.00124 0.00132 0.00000 -0.00052 5.36376 R21 5.05765 -0.00113 -0.01122 0.00000 -0.01122 5.04643 A1 2.13052 0.00043 0.00059 0.00000 0.00059 2.13111 A2 2.11398 -0.00008 -0.00077 0.00000 -0.00077 2.11321 A3 2.03869 -0.00035 0.00018 0.00000 0.00018 2.03887 A4 2.07592 0.00031 0.00024 0.00000 0.00024 2.07616 A5 2.08947 -0.00003 0.00004 0.00000 0.00004 2.08951 A6 2.11778 -0.00027 -0.00028 0.00000 -0.00028 2.11750 A7 2.07584 -0.00017 -0.00011 0.00000 -0.00011 2.07572 A8 2.10328 0.00006 0.00021 0.00000 0.00021 2.10349 A9 2.10406 0.00010 -0.00009 0.00000 -0.00009 2.10397 A10 2.07713 -0.00033 -0.00038 0.00000 -0.00038 2.07675 A11 2.11631 0.00017 0.00043 0.00000 0.00043 2.11673 A12 2.08974 0.00016 -0.00005 0.00000 -0.00005 2.08969 A13 2.13230 -0.00014 -0.00036 0.00000 -0.00036 2.13194 A14 2.11186 0.00010 0.00054 0.00000 0.00054 2.11240 A15 2.03902 0.00005 -0.00018 0.00000 -0.00018 2.03884 A16 2.07466 -0.00009 0.00002 0.00000 0.00002 2.07468 A17 2.10909 -0.00027 -0.00287 0.00000 -0.00287 2.10623 A18 2.09915 0.00036 0.00281 0.00000 0.00282 2.10197 A19 2.85046 0.00000 -0.01147 0.00000 -0.01143 2.83903 A20 2.39477 0.00009 0.01100 0.00000 0.01097 2.40575 A21 1.90224 0.00020 0.00728 0.00000 0.00734 1.90958 A22 1.53048 -0.00020 0.00413 0.00000 0.00405 1.53453 A23 3.10564 -0.00004 -0.00850 0.00000 -0.00870 3.09695 A24 1.63448 -0.00434 0.00349 0.00000 0.00202 1.63649 A25 1.74987 0.00051 0.08373 0.00000 0.08575 1.83562 A26 1.12967 -0.00443 -0.00543 0.00000 -0.00758 1.12209 A27 1.28104 0.00023 0.06623 0.00000 0.06778 1.34882 A28 1.33066 -0.00079 0.03952 0.00000 0.03824 1.36890 A29 1.08127 0.00066 0.00249 0.00000 0.00379 1.08506 D1 0.00093 -0.00003 -0.00040 0.00000 -0.00039 0.00053 D2 3.13806 0.00004 0.00075 0.00000 0.00075 3.13881 D3 -3.14003 0.00001 0.00037 0.00000 0.00037 -3.13966 D4 -0.00291 0.00008 0.00152 0.00000 0.00152 -0.00138 D5 0.00085 -0.00001 -0.00025 0.00000 -0.00025 0.00060 D6 -3.11519 0.00001 0.00104 0.00000 0.00104 -3.11415 D7 -3.14135 -0.00004 -0.00099 0.00000 -0.00099 3.14085 D8 0.02580 -0.00002 0.00030 0.00000 0.00030 0.02610 D9 -0.00138 0.00002 0.00037 0.00000 0.00037 -0.00101 D10 3.13656 0.00008 0.00144 0.00000 0.00144 3.13801 D11 -3.13843 -0.00005 -0.00080 0.00000 -0.00080 -3.13923 D12 -0.00049 0.00000 0.00027 0.00000 0.00027 -0.00022 D13 0.00011 0.00003 0.00027 0.00000 0.00027 0.00038 D14 3.13943 0.00002 0.00028 0.00000 0.00028 3.13971 D15 -3.13783 -0.00003 -0.00080 0.00000 -0.00080 -3.13863 D16 0.00150 -0.00004 -0.00080 0.00000 -0.00080 0.00070 D17 0.00173 -0.00007 -0.00095 0.00000 -0.00095 0.00078 D18 3.13796 0.00000 0.00033 0.00000 0.00033 3.13829 D19 -3.13763 -0.00006 -0.00096 0.00000 -0.00096 -3.13859 D20 -0.00140 0.00001 0.00033 0.00000 0.00033 -0.00108 D21 -0.00221 0.00006 0.00093 0.00000 0.00093 -0.00127 D22 3.11399 0.00003 -0.00044 0.00000 -0.00044 3.11355 D23 -3.13865 -0.00001 -0.00030 0.00000 -0.00030 -3.13895 D24 -0.02245 -0.00004 -0.00167 0.00000 -0.00167 -0.02413 D25 1.38372 0.00002 0.07716 0.00000 0.07718 1.46090 D26 -1.78503 0.00002 0.05450 0.00000 0.05442 -1.73061 D27 -1.76014 0.00005 0.06279 0.00000 0.06286 -1.69728 D28 -1.73196 0.00004 0.07851 0.00000 0.07853 -1.65343 D29 1.38247 0.00005 0.05586 0.00000 0.05578 1.43825 D30 1.40736 0.00007 0.06415 0.00000 0.06421 1.47157 D31 -2.96440 0.00054 -0.05066 0.00000 -0.05284 -3.01725 D32 -2.69816 -0.00065 -0.05124 0.00000 -0.04927 -2.74743 D33 0.17654 0.00055 -0.05508 0.00000 -0.05714 0.11940 D34 0.44278 -0.00065 -0.05566 0.00000 -0.05356 0.38922 D35 2.05123 0.00083 0.02059 0.00000 0.01950 2.07073 D36 2.31432 -0.00089 0.01298 0.00000 0.01407 2.32839 D37 -1.60144 -0.00027 0.20440 0.00000 0.20427 -1.39717 D38 -1.39799 -0.00055 0.17350 0.00000 0.17382 -1.22417 Item Value Threshold Converged? Maximum Force 0.004434 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.517972 0.001800 NO RMS Displacement 0.117267 0.001200 NO Predicted change in Energy=-7.076275D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 02:26:56 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753324 -0.211114 0.128733 2 6 0 0.024800 -0.037842 1.314542 3 6 0 0.129513 1.184292 2.006745 4 6 0 0.962969 2.191993 1.486704 5 6 0 1.662519 1.948108 0.295837 6 7 0 1.561231 0.766686 -0.375792 7 1 0 -0.425673 1.346964 2.925217 8 1 0 0.696846 -1.137615 -0.432956 9 1 0 -0.607602 -0.839882 1.679093 10 1 0 1.070489 3.148261 1.987655 11 1 0 2.311321 2.702186 -0.135835 12 47 0 2.667858 0.456859 -2.310369 13 47 0 3.277687 0.325996 -4.924586 14 47 0 5.306521 -0.278003 -3.154481 15 47 0 7.280147 -0.985887 -1.345903 16 47 0 8.062396 -0.832045 -3.944809 17 47 0 10.046436 0.274194 -5.646639 18 47 0 8.877944 -2.002629 -6.409553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402468 0.000000 3 C 2.421411 1.408446 0.000000 4 C 2.768206 2.425277 1.407321 0.000000 5 C 2.348787 2.768372 2.420894 1.402503 0.000000 6 N 1.365047 2.421800 2.810817 2.420394 1.362755 7 H 3.411447 2.171379 1.085488 2.170650 3.411094 8 H 1.084937 2.171381 3.415444 3.852559 3.314415 9 H 2.156637 1.084480 2.178985 3.419938 3.852237 10 H 3.852478 3.420204 2.177837 1.084878 2.157108 11 H 3.314312 3.852210 3.413932 2.170479 1.084397 12 Ag 3.171884 4.513366 5.060615 4.509446 3.166518 13 Ag 5.674234 7.045593 7.661007 7.067143 5.700248 14 Ag 5.613873 6.922891 7.455063 6.819671 5.489901 15 Ag 6.736040 7.785681 8.190329 7.617698 6.546861 16 Ag 8.390580 9.638179 10.120141 9.436525 8.165216 17 Ag 10.952276 12.206088 12.559774 11.707771 10.411775 18 Ag 10.581500 11.912187 12.550920 11.941212 10.612866 6 7 8 9 10 6 N 0.000000 7 H 3.896302 0.000000 8 H 2.092078 4.325565 0.000000 9 H 3.392263 2.523533 2.500196 0.000000 10 H 3.390960 2.522339 4.936365 4.337797 0.000000 11 H 2.089587 4.324095 4.175989 4.935617 2.499571 12 Ag 2.250157 6.146022 3.154666 5.322216 5.316788 13 Ag 4.881799 8.739374 5.383089 7.750053 7.785627 14 Ag 4.779088 8.512420 5.421691 7.658720 7.491649 15 Ag 6.059590 9.113963 6.648033 8.449172 8.170902 16 Ag 7.586763 11.135199 8.165648 10.334273 9.996185 17 Ag 10.001154 13.575441 10.797709 12.977520 12.128904 18 Ag 9.879761 13.598345 10.168497 12.520134 12.569849 11 12 13 14 15 11 H 0.000000 12 Ag 3.145983 0.000000 13 Ag 5.432521 2.687592 0.000000 14 Ag 5.192780 2.866197 2.759394 0.000000 15 Ag 6.305187 4.927973 5.526997 2.768981 0.000000 16 Ag 7.750738 5.782189 5.019408 2.920005 2.718436 17 Ag 9.802862 8.099844 6.807349 5.383546 5.266544 18 Ag 10.228165 7.836935 6.244237 5.130779 5.406225 16 17 18 16 Ag 0.000000 17 Ag 2.838380 0.000000 18 Ag 2.847867 2.670456 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2313700 0.0493755 0.0437789 Leave Link 202 at Fri Jul 18 02:27:07 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1657.0734109337 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 02:27:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4203 LenP2D= 17015. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 02:27:33 2008, MaxMem= 1009254400 cpu: 17.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 02:27:44 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10289.8757389013 Leave Link 401 at Fri Jul 18 02:28:03 2008, MaxMem= 1009254400 cpu: 32.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.66479113087 DIIS: error= 6.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.66479113087 IErMin= 1 ErrMin= 6.76D-03 ErrMax= 6.76D-03 EMaxC= 1.00D-01 BMatC= 3.42D-03 BMatP= 3.42D-03 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.119 Goal= None Shift= 0.000 GapD= 0.119 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.25D-04 MaxDP=2.22D-02 OVMax= 2.85D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.67487194120 Delta-E= -0.010080810332 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67487194120 IErMin= 2 ErrMin= 1.02D-03 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 6.24D-05 BMatP= 3.42D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: -0.692D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.685D-01 0.107D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=4.70D-03 DE=-1.01D-02 OVMax= 3.97D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67498399756 Delta-E= -0.000112056355 Rises=F Damp=F DIIS: error= 4.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67498399756 IErMin= 3 ErrMin= 4.93D-04 ErrMax= 4.93D-04 EMaxC= 1.00D-01 BMatC= 4.50D-05 BMatP= 6.24D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.93D-03 Coeff-Com: -0.455D-01 0.530D+00 0.515D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.452D-01 0.528D+00 0.517D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.82D-05 MaxDP=1.51D-03 DE=-1.12D-04 OVMax= 2.08D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67503013642 Delta-E= -0.000046138864 Rises=F Damp=F DIIS: error= 1.98D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67503013642 IErMin= 4 ErrMin= 1.98D-04 ErrMax= 1.98D-04 EMaxC= 1.00D-01 BMatC= 3.53D-06 BMatP= 4.50D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 Coeff-Com: -0.131D-01 0.132D+00 0.247D+00 0.634D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.131D-01 0.132D+00 0.247D+00 0.634D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=4.99D-04 DE=-4.61D-05 OVMax= 1.05D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.67503369341 Delta-E= -0.000003556990 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67503369341 IErMin= 5 ErrMin= 1.02D-04 ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 8.93D-07 BMatP= 3.53D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.242D-02 0.151D-01 0.881D-01 0.395D+00 0.505D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.175D+00 0.825D+00 Coeff: -0.242D-02 0.151D-01 0.880D-01 0.394D+00 0.505D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.27D-06 MaxDP=2.10D-04 DE=-3.56D-06 OVMax= 4.14D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.67503471948 Delta-E= -0.000001026072 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67503471948 IErMin= 6 ErrMin= 2.10D-05 ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 5.50D-08 BMatP= 8.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.625D-02 0.168D-01 0.131D+00 0.258D+00 0.600D+00 Coeff: 0.118D-03-0.625D-02 0.168D-01 0.131D+00 0.258D+00 0.600D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=7.70D-05 DE=-1.03D-06 OVMax= 1.04D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.67503476945 Delta-E= -0.000000049964 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67503476945 IErMin= 7 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 5.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-03-0.610D-02-0.951D-03 0.324D-01 0.102D+00 0.405D+00 Coeff-Com: 0.467D+00 Coeff: 0.386D-03-0.610D-02-0.951D-03 0.324D-01 0.102D+00 0.405D+00 Coeff: 0.467D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.12D-07 MaxDP=3.60D-05 DE=-5.00D-08 OVMax= 4.25D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.67503478832 Delta-E= -0.000000018871 Rises=F Damp=F DIIS: error= 2.49D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67503478832 IErMin= 8 ErrMin= 2.49D-06 ErrMax= 2.49D-06 EMaxC= 1.00D-01 BMatC= 8.33D-10 BMatP= 1.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-03-0.274D-02-0.205D-02 0.485D-02 0.302D-01 0.162D+00 Coeff-Com: 0.252D+00 0.556D+00 Coeff: 0.195D-03-0.274D-02-0.205D-02 0.485D-02 0.302D-01 0.162D+00 Coeff: 0.252D+00 0.556D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=5.73D-06 DE=-1.89D-08 OVMax= 1.27D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.67503478933 Delta-E= -0.000000001015 Rises=F Damp=F DIIS: error= 9.84D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67503478933 IErMin= 9 ErrMin= 9.84D-07 ErrMax= 9.84D-07 EMaxC= 1.00D-01 BMatC= 8.37D-11 BMatP= 8.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.712D-04-0.925D-03-0.101D-02-0.388D-03 0.674D-02 0.491D-01 Coeff-Com: 0.934D-01 0.299D+00 0.554D+00 Coeff: 0.712D-04-0.925D-03-0.101D-02-0.388D-03 0.674D-02 0.491D-01 Coeff: 0.934D-01 0.299D+00 0.554D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.82D-08 MaxDP=2.54D-06 DE=-1.02D-09 OVMax= 4.32D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67503478944 Delta-E= -0.000000000108 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67503478944 IErMin=10 ErrMin= 2.09D-07 ErrMax= 2.09D-07 EMaxC= 1.00D-01 BMatC= 7.88D-12 BMatP= 8.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-04-0.151D-03-0.292D-03-0.792D-03-0.376D-04 0.639D-02 Coeff-Com: 0.193D-01 0.882D-01 0.284D+00 0.604D+00 Coeff: 0.138D-04-0.151D-03-0.292D-03-0.792D-03-0.376D-04 0.639D-02 Coeff: 0.193D-01 0.882D-01 0.284D+00 0.604D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=7.14D-07 DE=-1.08D-10 OVMax= 1.51D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.67503478943 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 3.56D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.67503478944 IErMin=11 ErrMin= 3.56D-08 ErrMax= 3.56D-08 EMaxC= 1.00D-01 BMatC= 5.19D-13 BMatP= 7.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-05 0.286D-04-0.248D-04-0.282D-03-0.712D-03-0.229D-02 Coeff-Com: -0.143D-02 0.904D-02 0.674D-01 0.263D+00 0.665D+00 Coeff: -0.104D-05 0.286D-04-0.248D-04-0.282D-03-0.712D-03-0.229D-02 Coeff: -0.143D-02 0.904D-02 0.674D-01 0.263D+00 0.665D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.66D-09 MaxDP=1.61D-07 DE= 1.46D-11 OVMax= 4.51D-07 SCF Done: E(RB+HF-LYP) = -1268.67503479 A.U. after 11 cycles Convg = 0.7659D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246991889665D+02 PE=-6.064276690086D+03 EE= 2.513829055397D+03 Leave Link 502 at Fri Jul 18 02:29:58 2008, MaxMem= 1009254400 cpu: 414.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4203 LenP2D= 17015. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 02:30:16 2008, MaxMem= 1009254400 cpu: 28.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 02:30:27 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 02:31:22 2008, MaxMem= 1009254400 cpu: 178.0 (Enter /share/apps//g03/l716.exe) Dipole = 9.71382614D+00-2.54440504D-02-5.11005597D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000977471 0.000833708 -0.000644063 2 6 0.000049331 0.000773967 0.000308898 3 6 -0.000053905 -0.000558041 -0.000473626 4 6 -0.000240487 0.000117227 0.000587206 5 6 -0.000042294 -0.000070636 -0.000291509 6 7 -0.000472881 -0.001266398 -0.000017210 7 1 -0.000159149 0.000031439 0.000339431 8 1 0.000007145 0.000044889 -0.000070376 9 1 -0.000210367 -0.000270231 0.000207112 10 1 0.000026762 0.000110932 0.000070625 11 1 0.000274614 0.000288048 -0.000169529 12 47 0.000130388 -0.000061997 0.000281999 13 47 0.000078334 -0.000005117 -0.000346344 14 47 0.000994494 -0.000233960 0.000466833 15 47 -0.000388724 0.000032425 -0.000312309 16 47 -0.001008666 0.000110334 -0.000071791 17 47 -0.000189418 -0.000345896 -0.000250301 18 47 0.000227348 0.000469306 0.000384954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266398 RMS 0.000420789 Leave Link 716 at Fri Jul 18 02:31:33 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001905728 RMS 0.000407787 Search for a local minimum. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 16 15 17 Eigenvalues --- 0.00086 0.00162 0.00213 0.00235 0.00264 Eigenvalues --- 0.00523 0.01363 0.01915 0.01980 0.02003 Eigenvalues --- 0.02019 0.02056 0.02078 0.02103 0.02167 Eigenvalues --- 0.02250 0.03704 0.05317 0.06981 0.08144 Eigenvalues --- 0.08310 0.08939 0.09276 0.10032 0.14394 Eigenvalues --- 0.15997 0.16000 0.16000 0.16083 0.16218 Eigenvalues --- 0.21139 0.22021 0.22030 0.23675 0.24806 Eigenvalues --- 0.25454 0.29371 0.35411 0.35546 0.35672 Eigenvalues --- 0.35831 0.37714 0.41800 0.43330 0.44889 Eigenvalues --- 0.47561 0.51144 0.660131000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.43193984D-05. Quartic linear search produced a step of 0.06690. Iteration 1 RMS(Cart)= 0.04396568 RMS(Int)= 0.00178626 Iteration 2 RMS(Cart)= 0.00195892 RMS(Int)= 0.00009327 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00009324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65028 0.00049 -0.00006 -0.00011 -0.00017 2.65011 R2 2.57956 -0.00119 0.00015 0.00031 0.00046 2.58003 R3 2.05023 0.00000 0.00000 -0.00003 -0.00003 2.05020 R4 2.66158 -0.00047 0.00007 0.00015 0.00022 2.66180 R5 2.04937 0.00039 -0.00006 -0.00008 -0.00014 2.04923 R6 2.65945 0.00010 -0.00004 -0.00022 -0.00026 2.65919 R7 2.05128 0.00037 -0.00005 -0.00005 -0.00010 2.05118 R8 2.65035 0.00072 -0.00006 0.00007 0.00000 2.65035 R9 2.05012 0.00013 -0.00002 -0.00003 -0.00005 2.05007 R10 2.57523 0.00040 -0.00007 -0.00022 -0.00029 2.57495 R11 2.04921 0.00043 -0.00006 -0.00005 -0.00011 2.04911 R12 4.25218 -0.00021 0.00014 -0.00050 -0.00035 4.25183 R13 5.07881 0.00020 -0.00047 -0.00265 -0.00315 5.07566 R14 5.41633 0.00017 0.00053 0.00063 0.00138 5.41770 R15 9.31252 -0.00046 0.00292 0.01283 0.01559 9.32811 R16 5.21450 0.00010 0.00004 0.00144 0.00148 5.21598 R17 5.23262 -0.00089 0.00131 0.00099 0.00242 5.23503 R18 5.13710 0.00023 0.00022 0.00119 0.00155 5.13865 R19 9.95233 -0.00063 0.00709 -0.00075 0.00616 9.95849 R20 5.36376 0.00061 -0.00019 -0.00423 -0.00423 5.35953 R21 5.04643 -0.00062 0.00055 0.00122 0.00177 5.04820 A1 2.13111 0.00021 -0.00003 -0.00002 -0.00004 2.13106 A2 2.11321 -0.00003 0.00004 0.00031 0.00035 2.11356 A3 2.03887 -0.00018 -0.00001 -0.00030 -0.00030 2.03857 A4 2.07616 0.00015 -0.00001 0.00001 -0.00001 2.07616 A5 2.08951 -0.00001 0.00000 0.00006 0.00006 2.08957 A6 2.11750 -0.00014 0.00001 -0.00007 -0.00005 2.11745 A7 2.07572 -0.00009 0.00001 -0.00002 -0.00002 2.07571 A8 2.10349 0.00003 -0.00001 -0.00004 -0.00005 2.10344 A9 2.10397 0.00006 0.00000 0.00006 0.00007 2.10403 A10 2.07675 -0.00016 0.00002 0.00004 0.00006 2.07681 A11 2.11673 0.00008 -0.00002 -0.00011 -0.00013 2.11660 A12 2.08969 0.00008 0.00000 0.00007 0.00007 2.08977 A13 2.13194 -0.00007 0.00002 0.00008 0.00010 2.13204 A14 2.11240 0.00004 -0.00003 -0.00016 -0.00019 2.11221 A15 2.03884 0.00002 0.00001 0.00008 0.00009 2.03893 A16 2.07468 -0.00005 0.00000 -0.00008 -0.00009 2.07460 A17 2.10623 -0.00010 0.00014 0.00102 0.00116 2.10739 A18 2.10197 0.00015 -0.00014 -0.00095 -0.00108 2.10088 A19 2.83903 0.00004 0.00056 0.00281 0.00332 2.84235 A20 2.40575 -0.00002 -0.00054 -0.00301 -0.00356 2.40219 A21 1.90958 0.00006 -0.00035 -0.00117 -0.00157 1.90801 A22 1.53453 -0.00010 -0.00021 -0.00155 -0.00171 1.53282 A23 3.09695 0.00018 0.00040 0.00480 0.00524 3.10219 A24 1.63649 -0.00190 -0.00027 -0.01205 -0.01238 1.62411 A25 1.83562 -0.00042 -0.00395 -0.02357 -0.02796 1.80766 A26 1.12209 -0.00191 0.00012 -0.00811 -0.00760 1.11449 A27 1.34882 -0.00046 -0.00313 -0.01341 -0.01641 1.33240 A28 1.36890 -0.00073 -0.00202 -0.00834 -0.01032 1.35858 A29 1.08506 -0.00034 -0.00003 -0.00255 -0.00262 1.08244 D1 0.00053 -0.00002 0.00002 0.00026 0.00028 0.00081 D2 3.13881 0.00002 -0.00004 0.00000 -0.00004 3.13877 D3 -3.13966 0.00001 -0.00002 0.00027 0.00025 -3.13941 D4 -0.00138 0.00004 -0.00007 0.00000 -0.00007 -0.00146 D5 0.00060 0.00000 0.00001 -0.00029 -0.00028 0.00032 D6 -3.11415 0.00001 -0.00005 0.00012 0.00007 -3.11408 D7 3.14085 -0.00002 0.00005 -0.00030 -0.00025 3.14060 D8 0.02610 -0.00002 -0.00001 0.00011 0.00010 0.02620 D9 -0.00101 0.00001 -0.00002 0.00005 0.00003 -0.00098 D10 3.13801 0.00004 -0.00007 -0.00034 -0.00041 3.13759 D11 -3.13923 -0.00003 0.00004 0.00032 0.00036 -3.13887 D12 -0.00022 0.00000 -0.00001 -0.00007 -0.00009 -0.00030 D13 0.00038 0.00002 -0.00001 -0.00031 -0.00033 0.00005 D14 3.13971 0.00001 -0.00001 -0.00019 -0.00021 3.13951 D15 -3.13863 -0.00001 0.00004 0.00008 0.00012 -3.13851 D16 0.00070 -0.00002 0.00004 0.00020 0.00024 0.00094 D17 0.00078 -0.00004 0.00005 0.00029 0.00033 0.00112 D18 3.13829 0.00000 -0.00002 -0.00009 -0.00011 3.13818 D19 -3.13859 -0.00003 0.00005 0.00017 0.00022 -3.13837 D20 -0.00108 0.00001 -0.00002 -0.00021 -0.00023 -0.00130 D21 -0.00127 0.00003 -0.00005 0.00001 -0.00003 -0.00131 D22 3.11355 0.00002 0.00002 -0.00036 -0.00034 3.11320 D23 -3.13895 -0.00001 0.00001 0.00038 0.00040 -3.13855 D24 -0.02413 -0.00002 0.00008 0.00000 0.00009 -0.02404 D25 1.46090 0.00001 -0.00377 -0.01499 -0.01876 1.44214 D26 -1.73061 0.00006 -0.00267 0.01131 0.00866 -1.72195 D27 -1.69728 -0.00004 -0.00306 0.00435 0.00128 -1.69600 D28 -1.65343 0.00003 -0.00383 -0.01458 -0.01842 -1.67185 D29 1.43825 0.00008 -0.00273 0.01172 0.00900 1.44724 D30 1.47157 -0.00003 -0.00313 0.00475 0.00161 1.47319 D31 -3.01725 0.00031 0.00233 0.02975 0.03233 -2.98492 D32 -2.74743 -0.00029 0.00263 0.03660 0.03904 -2.70838 D33 0.11940 0.00030 0.00255 0.03555 0.03829 0.15769 D34 0.38922 -0.00031 0.00286 0.04241 0.04501 0.43423 D35 2.07073 0.00032 -0.00108 -0.00030 -0.00135 2.06938 D36 2.32839 -0.00035 -0.00056 0.00473 0.00414 2.33253 D37 -1.39717 -0.00019 -0.00999 -0.07527 -0.08518 -1.48235 D38 -1.22417 -0.00023 -0.00845 -0.05320 -0.06173 -1.28590 Item Value Threshold Converged? Maximum Force 0.001906 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.216210 0.001800 NO RMS Displacement 0.045326 0.001200 NO Predicted change in Energy=-3.754274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 02:31:44 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742145 -0.205479 0.126661 2 6 0 0.018522 -0.022282 1.313872 3 6 0 0.140731 1.198713 2.005456 4 6 0 0.986113 2.195125 1.483286 5 6 0 1.680170 1.941595 0.291218 6 7 0 1.562106 0.761566 -0.379808 7 1 0 -0.410611 1.369049 2.924793 8 1 0 0.672401 -1.131111 -0.434935 9 1 0 -0.623766 -0.815637 1.679921 10 1 0 1.106998 3.150085 1.983629 11 1 0 2.337703 2.687114 -0.141963 12 47 0 2.661374 0.439168 -2.316310 13 47 0 3.268289 0.285711 -4.928261 14 47 0 5.287836 -0.345727 -3.155895 15 47 0 7.260860 -1.070894 -1.351553 16 47 0 8.039069 -0.831874 -3.946088 17 47 0 9.965121 0.388608 -5.632635 18 47 0 8.963666 -1.973207 -6.377788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402377 0.000000 3 C 2.421430 1.408563 0.000000 4 C 2.768186 2.425248 1.407185 0.000000 5 C 2.348808 2.768341 2.420818 1.402505 0.000000 6 N 1.365292 2.421905 2.810852 2.420327 1.362603 7 H 3.411382 2.171410 1.085436 2.170525 3.410995 8 H 1.084919 2.171494 3.415591 3.852510 3.314275 9 H 2.156530 1.084407 2.178998 3.419805 3.852136 10 H 3.852436 3.420127 2.177614 1.084853 2.157135 11 H 3.314371 3.852127 3.413712 2.170319 1.084340 12 Ag 3.172872 4.513959 5.060455 4.508527 3.165320 13 Ag 5.672293 7.044152 7.661046 7.068390 5.701495 14 Ag 5.608756 6.917304 7.451008 6.817826 5.489051 15 Ag 6.740008 7.788166 8.192488 7.620737 6.551174 16 Ag 8.380022 9.625581 10.095935 9.401331 8.129114 17 Ag 10.889707 12.139095 12.470579 11.598380 10.302631 18 Ag 10.631375 11.957565 12.577124 11.950433 10.623118 6 7 8 9 10 6 N 0.000000 7 H 3.896285 0.000000 8 H 2.092089 4.325677 0.000000 9 H 3.392357 2.523489 2.500437 0.000000 10 H 3.390868 2.522105 4.936291 4.337596 0.000000 11 H 2.089464 4.323831 4.175872 4.935466 2.499424 12 Ag 2.249971 6.145805 3.156163 5.323208 5.315509 13 Ag 4.881181 8.739473 5.379220 7.747847 7.787814 14 Ag 4.776381 8.508085 5.415043 7.651991 7.490982 15 Ag 6.064486 9.115477 6.652188 8.451172 8.173746 16 Ag 7.563627 11.110813 8.166121 10.329422 9.953450 17 Ag 9.916751 13.485053 10.755476 12.924713 12.004149 18 Ag 9.911500 13.622986 10.235805 12.577182 12.565375 11 12 13 14 15 11 H 0.000000 12 Ag 3.144170 0.000000 13 Ag 5.435198 2.685924 0.000000 14 Ag 5.194727 2.866926 2.760175 0.000000 15 Ag 6.310563 4.936225 5.529362 2.770260 0.000000 16 Ag 7.704558 5.761192 4.997400 2.903451 2.719257 17 Ag 9.675129 8.021551 6.734559 5.343265 5.269805 18 Ag 10.222891 7.876170 6.296123 5.151798 5.383006 16 17 18 16 Ag 0.000000 17 Ag 2.836140 0.000000 18 Ag 2.840895 2.671392 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2299537 0.0495175 0.0440530 Leave Link 202 at Fri Jul 18 02:31:55 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1658.5533945544 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 02:32:06 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4207 LenP2D= 17024. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 02:32:22 2008, MaxMem= 1009254400 cpu: 18.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 02:32:32 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10287.9525362286 Leave Link 401 at Fri Jul 18 02:32:51 2008, MaxMem= 1009254400 cpu: 32.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67427171299 DIIS: error= 1.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67427171299 IErMin= 1 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 2.67D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.106 Goal= None Shift= 0.000 GapD= 0.106 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.22D-04 MaxDP=8.21D-03 OVMax= 7.36D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67507731169 Delta-E= -0.000805598702 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67507731169 IErMin= 2 ErrMin= 1.85D-04 ErrMax= 1.85D-04 EMaxC= 1.00D-01 BMatC= 3.43D-06 BMatP= 2.67D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: -0.646D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.645D-01 0.106D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.65D-05 MaxDP=1.22D-03 DE=-8.06D-04 OVMax= 1.87D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67508540168 Delta-E= -0.000008089987 Rises=F Damp=F DIIS: error= 8.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67508540168 IErMin= 3 ErrMin= 8.66D-05 ErrMax= 8.66D-05 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 3.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-01 0.513D+00 0.526D+00 Coeff: -0.382D-01 0.513D+00 0.526D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=5.13D-04 DE=-8.09D-06 OVMax= 1.03D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67508859520 Delta-E= -0.000003193517 Rises=F Damp=F DIIS: error= 4.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67508859520 IErMin= 4 ErrMin= 4.20D-05 ErrMax= 4.20D-05 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.142D+00 0.284D+00 0.586D+00 Coeff: -0.121D-01 0.142D+00 0.284D+00 0.586D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=1.00D-04 DE=-3.19D-06 OVMax= 2.13D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67508890734 Delta-E= -0.000000312148 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67508890734 IErMin= 5 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 4.88D-08 BMatP= 2.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-02 0.773D-02 0.980D-01 0.334D+00 0.562D+00 Coeff: -0.159D-02 0.773D-02 0.980D-01 0.334D+00 0.562D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=5.30D-05 DE=-3.12D-07 OVMax= 8.08D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67508895659 Delta-E= -0.000000049241 Rises=F Damp=F DIIS: error= 8.30D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67508895659 IErMin= 6 ErrMin= 8.30D-06 ErrMax= 8.30D-06 EMaxC= 1.00D-01 BMatC= 7.85D-09 BMatP= 4.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.859D-02 0.351D-01 0.152D+00 0.349D+00 0.472D+00 Coeff: 0.122D-03-0.859D-02 0.351D-01 0.152D+00 0.349D+00 0.472D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.31D-07 MaxDP=2.67D-05 DE=-4.92D-08 OVMax= 2.82D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67508896442 Delta-E= -0.000000007836 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67508896442 IErMin= 7 ErrMin= 2.46D-06 ErrMax= 2.46D-06 EMaxC= 1.00D-01 BMatC= 6.67D-10 BMatP= 7.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-03-0.576D-02 0.239D-02 0.298D-01 0.100D+00 0.263D+00 Coeff-Com: 0.610D+00 Coeff: 0.301D-03-0.576D-02 0.239D-02 0.298D-01 0.100D+00 0.263D+00 Coeff: 0.610D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=7.00D-06 DE=-7.84D-09 OVMax= 1.06D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.67508896510 Delta-E= -0.000000000677 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67508896510 IErMin= 8 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 9.63D-11 BMatP= 6.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03-0.261D-02-0.189D-02 0.433D-02 0.261D-01 0.109D+00 Coeff-Com: 0.369D+00 0.496D+00 Coeff: 0.163D-03-0.261D-02-0.189D-02 0.433D-02 0.261D-01 0.109D+00 Coeff: 0.369D+00 0.496D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.00D-08 MaxDP=2.52D-06 DE=-6.77D-10 OVMax= 5.09D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67508896521 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67508896521 IErMin= 9 ErrMin= 2.53D-07 ErrMax= 2.53D-07 EMaxC= 1.00D-01 BMatC= 4.06D-12 BMatP= 9.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-04-0.641D-03-0.104D-02-0.830D-03 0.177D-02 0.230D-01 Coeff-Com: 0.114D+00 0.230D+00 0.634D+00 Coeff: 0.461D-04-0.641D-03-0.104D-02-0.830D-03 0.177D-02 0.230D-01 Coeff: 0.114D+00 0.230D+00 0.634D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=7.63D-07 DE=-1.09D-10 OVMax= 1.16D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67508896522 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 6.03D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67508896522 IErMin=10 ErrMin= 6.03D-08 ErrMax= 6.03D-08 EMaxC= 1.00D-01 BMatC= 7.17D-13 BMatP= 4.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.674D-05-0.493D-04-0.355D-03-0.102D-02-0.158D-02 0.797D-03 Coeff-Com: 0.178D-01 0.620D-01 0.344D+00 0.578D+00 Coeff: 0.674D-05-0.493D-04-0.355D-03-0.102D-02-0.158D-02 0.797D-03 Coeff: 0.178D-01 0.620D-01 0.344D+00 0.578D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=3.90D-07 DE=-1.00D-11 OVMax= 7.40D-07 Cycle 11 Pass 1 IDiag 1: E= -1268.67508896520 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.67508896522 IErMin=11 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 5.18D-14 BMatP= 7.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-05 0.495D-04-0.585D-04-0.426D-03-0.110D-02-0.220D-02 Coeff-Com: -0.373D-02 0.799D-02 0.106D+00 0.276D+00 0.618D+00 Coeff: -0.183D-05 0.495D-04-0.585D-04-0.426D-03-0.110D-02-0.220D-02 Coeff: -0.373D-02 0.799D-02 0.106D+00 0.276D+00 0.618D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.60D-09 MaxDP=5.20D-08 DE= 1.55D-11 OVMax= 1.41D-07 SCF Done: E(RB+HF-LYP) = -1268.67508897 A.U. after 11 cycles Convg = 0.2599D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246990725943D+02 PE=-6.067228007005D+03 EE= 2.515300450891D+03 Leave Link 502 at Fri Jul 18 02:34:46 2008, MaxMem= 1009254400 cpu: 414.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4207 LenP2D= 17024. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 02:35:04 2008, MaxMem= 1009254400 cpu: 28.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 02:35:15 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 02:36:11 2008, MaxMem= 1009254400 cpu: 178.4 (Enter /share/apps//g03/l716.exe) Dipole = 9.72223775D+00 1.25678980D-03-5.09681234D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001154985 0.000920387 -0.000781224 2 6 0.000057616 0.000874396 0.000348776 3 6 -0.000112917 -0.000673962 -0.000542129 4 6 -0.000199052 0.000152550 0.000613193 5 6 -0.000085426 0.000003274 -0.000229499 6 7 -0.000615830 -0.001385562 0.000024975 7 1 -0.000166416 0.000035116 0.000378032 8 1 -0.000003412 0.000031701 -0.000059744 9 1 -0.000235790 -0.000310727 0.000225795 10 1 0.000038096 0.000131977 0.000070850 11 1 0.000317382 0.000309578 -0.000184475 12 47 0.000091415 -0.000153523 0.000382479 13 47 0.000115300 -0.000047390 -0.000447676 14 47 0.000575524 -0.000013051 0.000625273 15 47 -0.000489512 0.000002933 -0.000327603 16 47 -0.000619337 0.000093715 0.000183690 17 47 -0.000127976 -0.000439809 -0.000352163 18 47 0.000305353 0.000468397 0.000071450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385562 RMS 0.000439182 Leave Link 716 at Fri Jul 18 02:36:21 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001358084 RMS 0.000302091 Search for a local minimum. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 16 15 17 18 Trust test= 1.44D+00 RLast= 1.41D-01 DXMaxT set to 2.86D-01 Eigenvalues --- 0.00099 0.00171 0.00206 0.00234 0.00268 Eigenvalues --- 0.00532 0.01362 0.01843 0.01979 0.02004 Eigenvalues --- 0.02020 0.02056 0.02078 0.02099 0.02167 Eigenvalues --- 0.02234 0.03724 0.05593 0.07046 0.08046 Eigenvalues --- 0.08417 0.09001 0.09257 0.10026 0.14412 Eigenvalues --- 0.16000 0.16000 0.16011 0.16083 0.16220 Eigenvalues --- 0.16599 0.22016 0.22030 0.23655 0.24786 Eigenvalues --- 0.24999 0.30263 0.35411 0.35546 0.35667 Eigenvalues --- 0.35831 0.37720 0.41794 0.43354 0.44726 Eigenvalues --- 0.47556 0.51120 0.620131000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.84085597D-05. Quartic linear search produced a step of 0.36218. Iteration 1 RMS(Cart)= 0.01888586 RMS(Int)= 0.00023380 Iteration 2 RMS(Cart)= 0.00022681 RMS(Int)= 0.00004250 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00004250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65011 0.00054 -0.00006 0.00088 0.00082 2.65093 R2 2.58003 -0.00136 0.00017 -0.00194 -0.00177 2.57826 R3 2.05020 0.00001 -0.00001 0.00004 0.00003 2.05023 R4 2.66180 -0.00053 0.00008 -0.00091 -0.00083 2.66097 R5 2.04923 0.00044 -0.00005 0.00069 0.00064 2.04987 R6 2.65919 0.00016 -0.00009 0.00043 0.00034 2.65954 R7 2.05118 0.00041 -0.00004 0.00067 0.00064 2.05181 R8 2.65035 0.00074 0.00000 0.00087 0.00087 2.65122 R9 2.05007 0.00015 -0.00002 0.00022 0.00021 2.05028 R10 2.57495 0.00052 -0.00010 0.00078 0.00068 2.57563 R11 2.04911 0.00048 -0.00004 0.00073 0.00069 2.04979 R12 4.25183 -0.00019 -0.00013 -0.00152 -0.00165 4.25018 R13 5.07566 0.00021 -0.00114 0.00386 0.00270 5.07836 R14 5.41770 0.00015 0.00050 -0.01454 -0.01394 5.40376 R15 9.32811 -0.00042 0.00565 -0.02932 -0.02375 9.30437 R16 5.21598 0.00011 0.00053 0.00156 0.00210 5.21807 R17 5.23503 -0.00064 0.00088 -0.01263 -0.01170 5.22333 R18 5.13865 0.00004 0.00056 0.00413 0.00479 5.14344 R19 9.95849 -0.00011 0.00223 0.04651 0.04863 10.00712 R20 5.35953 0.00043 -0.00153 0.00606 0.00464 5.36417 R21 5.04820 -0.00055 0.00064 -0.00654 -0.00590 5.04230 A1 2.13106 0.00023 -0.00002 0.00037 0.00036 2.13142 A2 2.11356 -0.00006 0.00013 -0.00032 -0.00019 2.11336 A3 2.03857 -0.00016 -0.00011 -0.00005 -0.00017 2.03840 A4 2.07616 0.00016 0.00000 0.00017 0.00017 2.07632 A5 2.08957 -0.00002 0.00002 0.00007 0.00009 2.08967 A6 2.11745 -0.00014 -0.00002 -0.00024 -0.00026 2.11719 A7 2.07571 -0.00009 -0.00001 -0.00011 -0.00011 2.07559 A8 2.10344 0.00003 -0.00002 0.00013 0.00012 2.10356 A9 2.10403 0.00005 0.00002 -0.00003 0.00000 2.10403 A10 2.07681 -0.00019 0.00002 -0.00024 -0.00022 2.07659 A11 2.11660 0.00011 -0.00005 0.00023 0.00018 2.11679 A12 2.08977 0.00008 0.00003 0.00001 0.00004 2.08981 A13 2.13204 -0.00008 0.00003 -0.00013 -0.00010 2.13194 A14 2.11221 0.00006 -0.00007 0.00024 0.00017 2.11238 A15 2.03893 0.00003 0.00003 -0.00010 -0.00007 2.03886 A16 2.07460 -0.00003 -0.00003 -0.00006 -0.00009 2.07450 A17 2.10739 -0.00019 0.00042 -0.00124 -0.00082 2.10657 A18 2.10088 0.00022 -0.00039 0.00127 0.00088 2.10176 A19 2.84235 0.00000 0.00120 -0.00085 0.00033 2.84268 A20 2.40219 0.00002 -0.00129 -0.00088 -0.00217 2.40002 A21 1.90801 0.00006 -0.00057 -0.00199 -0.00258 1.90543 A22 1.53282 -0.00006 -0.00062 0.00284 0.00225 1.53507 A23 3.10219 0.00006 0.00190 0.00040 0.00232 3.10451 A24 1.62411 -0.00101 -0.00448 -0.00282 -0.00729 1.61683 A25 1.80766 -0.00018 -0.01013 -0.00302 -0.01333 1.79433 A26 1.11449 -0.00103 -0.00275 -0.00432 -0.00690 1.10759 A27 1.33240 -0.00024 -0.00594 -0.00796 -0.01391 1.31850 A28 1.35858 0.00012 -0.00374 -0.01076 -0.01453 1.34405 A29 1.08244 0.00045 -0.00095 0.00074 -0.00017 1.08227 D1 0.00081 -0.00002 0.00010 -0.00094 -0.00084 -0.00002 D2 3.13877 0.00002 -0.00002 0.00042 0.00040 3.13917 D3 -3.13941 0.00000 0.00009 0.00015 0.00024 -3.13918 D4 -0.00146 0.00004 -0.00003 0.00150 0.00147 0.00002 D5 0.00032 0.00000 -0.00010 0.00041 0.00031 0.00063 D6 -3.11408 0.00001 0.00002 0.00150 0.00152 -3.11256 D7 3.14060 -0.00002 -0.00009 -0.00063 -0.00072 3.13988 D8 0.02620 -0.00001 0.00004 0.00046 0.00049 0.02669 D9 -0.00098 0.00000 0.00001 0.00026 0.00027 -0.00071 D10 3.13759 0.00005 -0.00015 0.00155 0.00140 3.13900 D11 -3.13887 -0.00004 0.00013 -0.00112 -0.00099 -3.13986 D12 -0.00030 0.00000 -0.00003 0.00018 0.00015 -0.00016 D13 0.00005 0.00003 -0.00012 0.00090 0.00078 0.00083 D14 3.13951 0.00002 -0.00007 0.00055 0.00047 3.13998 D15 -3.13851 -0.00001 0.00004 -0.00040 -0.00036 -3.13887 D16 0.00094 -0.00003 0.00009 -0.00075 -0.00067 0.00027 D17 0.00112 -0.00005 0.00012 -0.00148 -0.00136 -0.00024 D18 3.13818 0.00000 -0.00004 0.00016 0.00012 3.13830 D19 -3.13837 -0.00004 0.00008 -0.00113 -0.00105 -3.13942 D20 -0.00130 0.00001 -0.00008 0.00050 0.00042 -0.00088 D21 -0.00131 0.00003 -0.00001 0.00082 0.00081 -0.00050 D22 3.11320 0.00002 -0.00012 -0.00030 -0.00043 3.11277 D23 -3.13855 -0.00001 0.00014 -0.00075 -0.00060 -3.13915 D24 -0.02404 -0.00002 0.00003 -0.00187 -0.00184 -0.02588 D25 1.44214 0.00003 -0.00679 0.01991 0.01312 1.45526 D26 -1.72195 0.00004 0.00314 0.01576 0.01891 -1.70304 D27 -1.69600 0.00000 0.00046 0.01626 0.01671 -1.67929 D28 -1.67185 0.00004 -0.00667 0.02104 0.01437 -1.65749 D29 1.44724 0.00005 0.00326 0.01689 0.02016 1.46740 D30 1.47319 0.00001 0.00058 0.01739 0.01796 1.49115 D31 -2.98492 0.00018 0.01171 -0.00697 0.00484 -2.98008 D32 -2.70838 -0.00019 0.01414 -0.02072 -0.00666 -2.71504 D33 0.15769 0.00017 0.01387 -0.00804 0.00590 0.16359 D34 0.43423 -0.00019 0.01630 -0.02180 -0.00560 0.42863 D35 2.06938 0.00018 -0.00049 -0.00773 -0.00818 2.06120 D36 2.33253 -0.00023 0.00150 -0.01982 -0.01837 2.31416 D37 -1.48235 -0.00011 -0.03085 0.01136 -0.01947 -1.50182 D38 -1.28590 -0.00015 -0.02236 0.00194 -0.02044 -1.30634 Item Value Threshold Converged? Maximum Force 0.001358 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.063506 0.001800 NO RMS Displacement 0.018996 0.001200 NO Predicted change in Energy=-2.921097D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 02:36:32 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758717 -0.205963 0.122947 2 6 0 0.030463 -0.028939 1.308775 3 6 0 0.140792 1.192376 2.000895 4 6 0 0.979125 2.196095 1.480872 5 6 0 1.677335 1.948728 0.289392 6 7 0 1.570809 0.767279 -0.381799 7 1 0 -0.413382 1.357479 2.919880 8 1 0 0.697628 -1.131998 -0.439020 9 1 0 -0.605552 -0.828237 1.673854 10 1 0 1.091386 3.151866 1.981914 11 1 0 2.329979 2.699804 -0.142494 12 47 0 2.673722 0.453155 -2.316574 13 47 0 3.288279 0.313470 -4.928980 14 47 0 5.291306 -0.345116 -3.146049 15 47 0 7.245783 -1.090784 -1.339373 16 47 0 8.026552 -0.819440 -3.932616 17 47 0 9.931514 0.385537 -5.657946 18 47 0 8.944269 -1.994790 -6.350077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402811 0.000000 3 C 2.421543 1.408123 0.000000 4 C 2.768109 2.424944 1.407365 0.000000 5 C 2.348246 2.768122 2.421213 1.402966 0.000000 6 N 1.364355 2.421708 2.811207 2.420981 1.362963 7 H 3.411891 2.171362 1.085772 2.170966 3.411765 8 H 1.084933 2.171782 3.415547 3.852458 3.313802 9 H 2.157259 1.084746 2.178729 3.419799 3.852252 10 H 3.852459 3.419970 2.177979 1.084962 2.157662 11 H 3.314032 3.852271 3.414527 2.171140 1.084705 12 Ag 3.170638 4.512470 5.059913 4.508891 3.165531 13 Ag 5.673664 7.045580 7.661743 7.068428 5.700931 14 Ag 5.590175 6.900862 7.441955 6.816235 5.488603 15 Ag 6.708451 7.758933 8.176252 7.617635 6.549743 16 Ag 8.345380 9.593461 10.071701 9.384324 8.111761 17 Ag 10.858582 12.113538 12.456607 11.592503 10.293001 18 Ag 10.587880 11.915474 12.545835 11.930248 10.603878 6 7 8 9 10 6 N 0.000000 7 H 3.896977 0.000000 8 H 2.091166 4.325974 0.000000 9 H 3.392334 2.523265 2.500957 0.000000 10 H 3.391643 2.522683 4.936341 4.337709 0.000000 11 H 2.090038 4.325043 4.175548 4.935943 2.500316 12 Ag 2.249099 6.145605 3.153231 5.321571 5.316373 13 Ag 4.881853 8.740529 5.381504 7.750021 7.787379 14 Ag 4.766613 8.499281 5.389718 7.631370 7.494278 15 Ag 6.047700 9.099343 6.609891 8.413794 8.179708 16 Ag 7.536750 11.087297 8.125024 10.292997 9.942306 17 Ag 9.893677 13.473702 10.714698 12.894119 12.006993 18 Ag 9.880146 13.591742 10.182932 12.527706 12.553004 11 12 13 14 15 11 H 0.000000 12 Ag 3.145189 0.000000 13 Ag 5.433541 2.687351 0.000000 14 Ag 5.202147 2.859547 2.761285 0.000000 15 Ag 6.321883 4.923658 5.524404 2.764069 0.000000 16 Ag 7.694222 5.734446 4.972671 2.885349 2.721789 17 Ag 9.672610 7.990299 6.683499 5.326820 5.295540 18 Ag 10.213821 7.847378 6.271986 5.131410 5.367424 16 17 18 16 Ag 0.000000 17 Ag 2.838594 0.000000 18 Ag 2.840382 2.668268 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2298423 0.0498046 0.0443126 Leave Link 202 at Fri Jul 18 02:36:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1660.9478860930 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 02:36:54 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4207 LenP2D= 17038. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 02:37:09 2008, MaxMem= 1009254400 cpu: 17.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 02:37:20 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10284.8450042126 Leave Link 401 at Fri Jul 18 02:37:39 2008, MaxMem= 1009254400 cpu: 32.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67491858495 DIIS: error= 7.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67491858495 IErMin= 1 ErrMin= 7.89D-04 ErrMax= 7.89D-04 EMaxC= 1.00D-01 BMatC= 7.68D-05 BMatP= 7.68D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=2.52D-03 OVMax= 3.35D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67511929289 Delta-E= -0.000200707935 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67511929289 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 1.18D-04 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 7.68D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.532D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.531D-01 0.105D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=5.86D-04 DE=-2.01D-04 OVMax= 9.88D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67511932195 Delta-E= -0.000000029062 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67511932195 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 1.63D-06 IDIUse=3 WtCom= 4.58D-01 WtEn= 5.42D-01 Coeff-Com: -0.482D-01 0.643D+00 0.405D+00 Coeff-En: 0.000D+00 0.497D+00 0.503D+00 Coeff: -0.221D-01 0.564D+00 0.458D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=4.42D-04 DE=-2.91D-08 OVMax= 7.06D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67512254437 Delta-E= -0.000003222424 Rises=F Damp=F DIIS: error= 5.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67512254437 IErMin= 4 ErrMin= 5.03D-05 ErrMax= 5.03D-05 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 1.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.203D+00 0.281D+00 0.534D+00 Coeff: -0.179D-01 0.203D+00 0.281D+00 0.534D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=1.62D-04 DE=-3.22D-06 OVMax= 2.28D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67512290365 Delta-E= -0.000000359280 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67512290365 IErMin= 5 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 3.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-02 0.261D-01 0.115D+00 0.348D+00 0.515D+00 Coeff: -0.379D-02 0.261D-01 0.115D+00 0.348D+00 0.515D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=4.64D-05 DE=-3.59D-07 OVMax= 5.84D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67512293945 Delta-E= -0.000000035799 Rises=F Damp=F DIIS: error= 4.67D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67512293945 IErMin= 6 ErrMin= 4.67D-06 ErrMax= 4.67D-06 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 3.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.726D-04-0.113D-01 0.318D-01 0.135D+00 0.297D+00 0.547D+00 Coeff: 0.726D-04-0.113D-01 0.318D-01 0.135D+00 0.297D+00 0.547D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=1.23D-05 DE=-3.58D-08 OVMax= 2.27D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67512294318 Delta-E= -0.000000003732 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67512294318 IErMin= 7 ErrMin= 1.97D-06 ErrMax= 1.97D-06 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 3.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-03-0.875D-02 0.528D-02 0.371D-01 0.105D+00 0.289D+00 Coeff-Com: 0.573D+00 Coeff: 0.423D-03-0.875D-02 0.528D-02 0.371D-01 0.105D+00 0.289D+00 Coeff: 0.573D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=3.97D-06 DE=-3.73D-09 OVMax= 9.92D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67512294348 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 7.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67512294348 IErMin= 8 ErrMin= 7.10D-07 ErrMax= 7.10D-07 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 2.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-03-0.338D-02-0.120D-02 0.338D-02 0.206D-01 0.947D-01 Coeff-Com: 0.324D+00 0.562D+00 Coeff: 0.212D-03-0.338D-02-0.120D-02 0.338D-02 0.206D-01 0.947D-01 Coeff: 0.324D+00 0.562D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.76D-08 MaxDP=1.21D-06 DE=-2.98D-10 OVMax= 2.70D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67512294350 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67512294350 IErMin= 9 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 2.28D-12 BMatP= 3.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.743D-04-0.102D-02-0.933D-03-0.819D-03 0.243D-02 0.230D-01 Coeff-Com: 0.113D+00 0.282D+00 0.583D+00 Coeff: 0.743D-04-0.102D-02-0.933D-03-0.819D-03 0.243D-02 0.230D-01 Coeff: 0.113D+00 0.282D+00 0.583D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=6.14D-07 DE=-1.96D-11 OVMax= 1.12D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67512294351 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67512294351 IErMin=10 ErrMin= 1.81D-08 ErrMax= 1.81D-08 EMaxC= 1.00D-01 BMatC= 1.75D-13 BMatP= 2.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-05-0.161D-04-0.260D-03-0.783D-03-0.153D-02-0.185D-02 Coeff-Com: 0.941D-02 0.534D-01 0.258D+00 0.684D+00 Coeff: 0.574D-05-0.161D-04-0.260D-03-0.783D-03-0.153D-02-0.185D-02 Coeff: 0.941D-02 0.534D-01 0.258D+00 0.684D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.17D-09 MaxDP=9.98D-08 DE=-1.23D-11 OVMax= 2.83D-07 SCF Done: E(RB+HF-LYP) = -1268.67512294 A.U. after 10 cycles Convg = 0.4167D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246974108812D+02 PE=-6.071994435437D+03 EE= 2.517674015519D+03 Leave Link 502 at Fri Jul 18 02:39:28 2008, MaxMem= 1009254400 cpu: 389.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4207 LenP2D= 17038. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 02:39:46 2008, MaxMem= 1009254400 cpu: 28.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 02:39:57 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 02:40:53 2008, MaxMem= 1009254400 cpu: 179.4 (Enter /share/apps//g03/l716.exe) Dipole = 9.71268955D+00-1.15941843D-02-5.09203319D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000524211 0.000452994 -0.000426194 2 6 0.000057866 0.000384320 0.000178699 3 6 -0.000059857 -0.000382430 -0.000227938 4 6 -0.000050060 0.000115702 0.000195715 5 6 -0.000020168 0.000084392 0.000021090 6 7 -0.000337274 -0.000613305 0.000046616 7 1 -0.000074879 0.000018973 0.000157960 8 1 -0.000014188 -0.000012362 0.000002928 9 1 -0.000113414 -0.000148607 0.000088152 10 1 0.000026682 0.000067389 0.000020909 11 1 0.000131414 0.000146973 -0.000084129 12 47 -0.000101117 -0.000105458 0.000225663 13 47 0.000094207 -0.000055219 -0.000282386 14 47 -0.000031087 0.000160846 0.000389996 15 47 -0.000117738 -0.000065218 -0.000183954 16 47 -0.000060074 -0.000106036 0.000109739 17 47 -0.000036827 -0.000155510 -0.000224432 18 47 0.000182304 0.000212557 -0.000008434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613305 RMS 0.000206488 Leave Link 716 at Fri Jul 18 02:41:03 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000640911 RMS 0.000123428 Search for a local minimum. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 16 15 17 18 19 Trust test= 1.16D+00 RLast= 8.46D-02 DXMaxT set to 2.86D-01 Eigenvalues --- 0.00074 0.00158 0.00197 0.00234 0.00265 Eigenvalues --- 0.00605 0.01361 0.01788 0.01978 0.02003 Eigenvalues --- 0.02019 0.02056 0.02078 0.02099 0.02166 Eigenvalues --- 0.02222 0.03738 0.05765 0.07055 0.08301 Eigenvalues --- 0.08542 0.08858 0.09041 0.10007 0.14794 Eigenvalues --- 0.16000 0.16000 0.16007 0.16083 0.16208 Eigenvalues --- 0.21058 0.22016 0.22058 0.23694 0.24754 Eigenvalues --- 0.25182 0.30205 0.35412 0.35546 0.35665 Eigenvalues --- 0.35831 0.37671 0.41797 0.43359 0.44586 Eigenvalues --- 0.47580 0.51160 0.584241000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.96017642D-05. Quartic linear search produced a step of 0.24664. Iteration 1 RMS(Cart)= 0.04362852 RMS(Int)= 0.00277851 Iteration 2 RMS(Cart)= 0.00338289 RMS(Int)= 0.00017236 Iteration 3 RMS(Cart)= 0.00001083 RMS(Int)= 0.00017214 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65093 0.00021 0.00020 0.00017 0.00037 2.65130 R2 2.57826 -0.00064 -0.00044 -0.00048 -0.00092 2.57734 R3 2.05023 0.00001 0.00001 0.00002 0.00002 2.05025 R4 2.66097 -0.00025 -0.00021 -0.00022 -0.00042 2.66054 R5 2.04987 0.00021 0.00016 0.00017 0.00032 2.05020 R6 2.65954 0.00015 0.00008 0.00017 0.00025 2.65979 R7 2.05181 0.00017 0.00016 0.00014 0.00030 2.05211 R8 2.65122 0.00026 0.00021 0.00010 0.00031 2.65154 R9 2.05028 0.00007 0.00005 0.00006 0.00011 2.05039 R10 2.57563 0.00032 0.00017 0.00027 0.00044 2.57607 R11 2.04979 0.00021 0.00017 0.00017 0.00034 2.05014 R12 4.25018 -0.00005 -0.00041 -0.00028 -0.00068 4.24950 R13 5.07836 0.00011 0.00067 -0.00155 -0.00094 5.07742 R14 5.40376 0.00008 -0.00344 0.00147 -0.00178 5.40198 R15 9.30437 -0.00005 -0.00586 0.01385 0.00785 9.31222 R16 5.21807 0.00005 0.00052 0.00169 0.00221 5.22029 R17 5.22333 -0.00011 -0.00289 0.00378 0.00101 5.22434 R18 5.14344 0.00001 0.00118 0.00496 0.00648 5.14992 R19 10.00712 0.00012 0.01200 0.04738 0.05896 10.06608 R20 5.36417 0.00015 0.00114 0.00424 0.00584 5.37001 R21 5.04230 -0.00026 -0.00146 -0.00106 -0.00251 5.03978 A1 2.13142 0.00010 0.00009 0.00006 0.00015 2.13156 A2 2.11336 -0.00006 -0.00005 -0.00015 -0.00019 2.11317 A3 2.03840 -0.00003 -0.00004 0.00009 0.00005 2.03845 A4 2.07632 0.00007 0.00004 0.00002 0.00006 2.07639 A5 2.08967 -0.00002 0.00002 -0.00001 0.00001 2.08967 A6 2.11719 -0.00005 -0.00006 -0.00001 -0.00007 2.11712 A7 2.07559 -0.00002 -0.00003 0.00002 0.00000 2.07559 A8 2.10356 0.00001 0.00003 0.00000 0.00003 2.10359 A9 2.10403 0.00001 0.00000 -0.00003 -0.00003 2.10400 A10 2.07659 -0.00010 -0.00005 -0.00009 -0.00014 2.07645 A11 2.11679 0.00007 0.00005 0.00014 0.00018 2.11697 A12 2.08981 0.00003 0.00001 -0.00005 -0.00004 2.08977 A13 2.13194 -0.00006 -0.00002 -0.00006 -0.00008 2.13186 A14 2.11238 0.00003 0.00004 0.00000 0.00004 2.11242 A15 2.03886 0.00003 -0.00002 0.00005 0.00004 2.03890 A16 2.07450 0.00002 -0.00002 0.00004 0.00002 2.07452 A17 2.10657 -0.00018 -0.00020 0.00016 -0.00004 2.10652 A18 2.10176 0.00016 0.00022 -0.00020 0.00002 2.10178 A19 2.84268 -0.00003 0.00008 0.00390 0.00396 2.84664 A20 2.40002 0.00004 -0.00053 -0.00421 -0.00472 2.39530 A21 1.90543 0.00004 -0.00064 -0.00269 -0.00336 1.90207 A22 1.53507 -0.00001 0.00055 -0.00123 -0.00062 1.53445 A23 3.10451 -0.00001 0.00057 0.00386 0.00448 3.10898 A24 1.61683 0.00017 -0.00180 -0.00468 -0.00627 1.61056 A25 1.79433 -0.00003 -0.00329 -0.03474 -0.03843 1.75590 A26 1.10759 0.00014 -0.00170 -0.00080 -0.00209 1.10551 A27 1.31850 -0.00003 -0.00343 -0.02620 -0.02986 1.28864 A28 1.34405 0.00031 -0.00358 -0.01426 -0.01747 1.32657 A29 1.08227 0.00020 -0.00004 -0.00081 -0.00123 1.08104 D1 -0.00002 0.00000 -0.00021 0.00058 0.00038 0.00035 D2 3.13917 0.00001 0.00010 0.00040 0.00050 3.13967 D3 -3.13918 0.00000 0.00006 -0.00010 -0.00004 -3.13922 D4 0.00002 0.00000 0.00036 -0.00028 0.00009 0.00010 D5 0.00063 -0.00001 0.00008 -0.00040 -0.00032 0.00030 D6 -3.11256 -0.00001 0.00038 -0.00043 -0.00005 -3.11261 D7 3.13988 0.00000 -0.00018 0.00025 0.00007 3.13995 D8 0.02669 0.00000 0.00012 0.00023 0.00035 0.02704 D9 -0.00071 0.00000 0.00007 -0.00022 -0.00016 -0.00087 D10 3.13900 0.00001 0.00035 -0.00029 0.00005 3.13905 D11 -3.13986 -0.00001 -0.00024 -0.00004 -0.00029 -3.14015 D12 -0.00016 0.00000 0.00004 -0.00011 -0.00007 -0.00023 D13 0.00083 0.00000 0.00019 -0.00028 -0.00009 0.00074 D14 3.13998 0.00000 0.00012 -0.00012 -0.00001 3.13997 D15 -3.13887 -0.00001 -0.00009 -0.00021 -0.00030 -3.13918 D16 0.00027 -0.00001 -0.00016 -0.00006 -0.00022 0.00005 D17 -0.00024 -0.00001 -0.00033 0.00048 0.00015 -0.00009 D18 3.13830 0.00000 0.00003 0.00005 0.00008 3.13838 D19 -3.13942 -0.00001 -0.00026 0.00032 0.00006 -3.13935 D20 -0.00088 0.00000 0.00010 -0.00010 0.00000 -0.00088 D21 -0.00050 0.00001 0.00020 -0.00014 0.00006 -0.00044 D22 3.11277 0.00000 -0.00011 -0.00011 -0.00021 3.11256 D23 -3.13915 0.00000 -0.00015 0.00027 0.00012 -3.13903 D24 -0.02588 0.00000 -0.00045 0.00030 -0.00015 -0.02604 D25 1.45526 0.00003 0.00323 -0.00520 -0.00197 1.45329 D26 -1.70304 0.00001 0.00466 0.00537 0.01007 -1.69297 D27 -1.67929 0.00002 0.00412 0.00163 0.00573 -1.67356 D28 -1.65749 0.00003 0.00354 -0.00523 -0.00169 -1.65918 D29 1.46740 0.00001 0.00497 0.00534 0.01034 1.47774 D30 1.49115 0.00002 0.00443 0.00160 0.00600 1.49715 D31 -2.98008 -0.00008 0.00119 0.02234 0.02410 -2.95598 D32 -2.71504 0.00008 -0.00164 0.02698 0.02482 -2.69022 D33 0.16359 -0.00008 0.00145 0.02433 0.02631 0.18990 D34 0.42863 0.00007 -0.00138 0.02897 0.02703 0.45566 D35 2.06120 -0.00011 -0.00202 -0.01812 -0.01985 2.04135 D36 2.31416 0.00007 -0.00453 -0.01045 -0.01528 2.29888 D37 -1.50182 -0.00015 -0.00480 -0.10610 -0.11091 -1.61274 D38 -1.30634 -0.00011 -0.00504 -0.09014 -0.09523 -1.40157 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.226893 0.001800 NO RMS Displacement 0.046173 0.001200 NO Predicted change in Energy=-1.610009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 02:41:14 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752701 -0.199238 0.117555 2 6 0 0.027416 -0.018173 1.304827 3 6 0 0.149534 1.200381 1.999373 4 6 0 0.996474 2.197680 1.480583 5 6 0 1.691235 1.946337 0.287723 6 7 0 1.573019 0.767091 -0.385856 7 1 0 -0.402062 1.368478 2.919550 8 1 0 0.682462 -1.123573 -0.446162 9 1 0 -0.615360 -0.812645 1.669107 10 1 0 1.118063 3.151409 1.983461 11 1 0 2.350426 2.692369 -0.143414 12 47 0 2.670417 0.446837 -2.322339 13 47 0 3.289674 0.302257 -4.932857 14 47 0 5.276134 -0.393952 -3.143880 15 47 0 7.220778 -1.168153 -1.337782 16 47 0 8.017051 -0.830647 -3.922130 17 47 0 9.811448 0.488052 -5.687446 18 47 0 9.049317 -1.993987 -6.296713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403009 0.000000 3 C 2.421566 1.407900 0.000000 4 C 2.768120 2.424865 1.407500 0.000000 5 C 2.348041 2.768049 2.421371 1.403132 0.000000 6 N 1.363869 2.421557 2.811292 2.421277 1.363196 7 H 3.412094 2.171310 1.085929 2.171200 3.412086 8 H 1.084945 2.171855 3.415466 3.852489 3.313692 9 H 2.157584 1.084918 2.178626 3.419884 3.852348 10 H 3.852523 3.419986 2.178259 1.085020 2.157835 11 H 3.313944 3.852378 3.414892 2.171467 1.084885 12 Ag 3.169879 4.511987 5.059632 4.508853 3.165395 13 Ag 5.674010 7.046538 7.663087 7.069908 5.701970 14 Ag 5.579993 6.890664 7.434848 6.813054 5.486743 15 Ag 6.700211 7.749213 8.170009 7.616691 6.551195 16 Ag 8.335977 9.582038 10.054207 9.362081 8.090145 17 Ag 10.781062 12.036421 12.367181 11.489440 10.186613 18 Ag 10.639445 11.961686 12.579155 11.954274 10.631195 6 7 8 9 10 6 N 0.000000 7 H 3.897220 0.000000 8 H 2.090775 4.326029 0.000000 9 H 3.392262 2.523173 2.501075 0.000000 10 H 3.391993 2.523071 4.936424 4.337891 0.000000 11 H 2.090415 4.325579 4.175545 4.936217 2.500607 12 Ag 2.248736 6.145483 3.152490 5.321115 5.316431 13 Ag 4.882437 8.742199 5.381540 7.751014 7.789032 14 Ag 4.761069 8.491953 5.376975 7.619045 7.493248 15 Ag 6.045537 9.092144 6.598982 8.400764 8.181223 16 Ag 7.522203 11.069155 8.121844 10.284978 9.916088 17 Ag 9.800838 13.385489 10.649262 12.826886 11.895849 18 Ag 9.922540 13.622564 10.246504 12.579977 12.567465 11 12 13 14 15 11 H 0.000000 12 Ag 3.145239 0.000000 13 Ag 5.434481 2.686853 0.000000 14 Ag 5.204608 2.858604 2.762457 0.000000 15 Ag 6.328545 4.927812 5.526323 2.764601 0.000000 16 Ag 7.668179 5.725189 4.965192 2.882533 2.725218 17 Ag 9.553123 7.894299 6.567912 5.274157 5.326740 18 Ag 10.232310 7.902128 6.348727 5.170820 5.349444 16 17 18 16 Ag 0.000000 17 Ag 2.841684 0.000000 18 Ag 2.838587 2.666939 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2281395 0.0499298 0.0445514 Leave Link 202 at Fri Jul 18 02:41:25 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.6126190106 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 02:41:36 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4214 LenP2D= 17059. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 229 229 229 229. Leave Link 302 at Fri Jul 18 02:41:51 2008, MaxMem= 1009254400 cpu: 17.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 02:42:02 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10284.1463309478 Leave Link 401 at Fri Jul 18 02:42:21 2008, MaxMem= 1009254400 cpu: 32.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67426981374 DIIS: error= 9.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67426981374 IErMin= 1 ErrMin= 9.98D-04 ErrMax= 9.98D-04 EMaxC= 1.00D-01 BMatC= 2.62D-04 BMatP= 2.62D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.64D-04 MaxDP=1.03D-02 OVMax= 9.40D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67514106362 Delta-E= -0.000871249880 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67514106362 IErMin= 2 ErrMin= 1.51D-04 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 2.62D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.620D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.619D-01 0.106D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.69D-05 MaxDP=1.68D-03 DE=-8.71D-04 OVMax= 1.23D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67515084575 Delta-E= -0.000009782137 Rises=F Damp=F DIIS: error= 8.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67515084575 IErMin= 3 ErrMin= 8.84D-05 ErrMax= 8.84D-05 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 3.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-01 0.451D+00 0.581D+00 Coeff: -0.325D-01 0.451D+00 0.581D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.41D-06 MaxDP=2.49D-04 DE=-9.78D-06 OVMax= 4.40D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67515217858 Delta-E= -0.000001332829 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67515217858 IErMin= 4 ErrMin= 3.17D-05 ErrMax= 3.17D-05 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-02 0.806D-01 0.295D+00 0.632D+00 Coeff: -0.749D-02 0.806D-01 0.295D+00 0.632D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=1.40D-04 DE=-1.33D-06 OVMax= 1.51D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67515235128 Delta-E= -0.000000172702 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67515235128 IErMin= 5 ErrMin= 2.39D-05 ErrMax= 2.39D-05 EMaxC= 1.00D-01 BMatC= 5.75D-08 BMatP= 2.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02 0.326D-02 0.129D+00 0.412D+00 0.458D+00 Coeff: -0.136D-02 0.326D-02 0.129D+00 0.412D+00 0.458D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=7.46D-05 DE=-1.73D-07 OVMax= 7.50D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67515240931 Delta-E= -0.000000058027 Rises=F Damp=F DIIS: error= 5.96D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67515240931 IErMin= 6 ErrMin= 5.96D-06 ErrMax= 5.96D-06 EMaxC= 1.00D-01 BMatC= 4.23D-09 BMatP= 5.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-03-0.790D-02 0.334D-01 0.148D+00 0.262D+00 0.564D+00 Coeff: 0.121D-03-0.790D-02 0.334D-01 0.148D+00 0.262D+00 0.564D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=1.52D-05 DE=-5.80D-08 OVMax= 2.53D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67515241404 Delta-E= -0.000000004724 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67515241404 IErMin= 7 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 4.28D-10 BMatP= 4.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-03-0.457D-02 0.142D-02 0.281D-01 0.839D-01 0.305D+00 Coeff-Com: 0.586D+00 Coeff: 0.220D-03-0.457D-02 0.142D-02 0.281D-01 0.839D-01 0.305D+00 Coeff: 0.586D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=3.69D-06 DE=-4.72D-09 OVMax= 8.66D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67515241450 Delta-E= -0.000000000467 Rises=F Damp=F DIIS: error= 4.81D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67515241450 IErMin= 8 ErrMin= 4.81D-07 ErrMax= 4.81D-07 EMaxC= 1.00D-01 BMatC= 3.34D-11 BMatP= 4.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.985D-04-0.165D-02-0.172D-02 0.210D-02 0.193D-01 0.105D+00 Coeff-Com: 0.300D+00 0.577D+00 Coeff: 0.985D-04-0.165D-02-0.172D-02 0.210D-02 0.193D-01 0.105D+00 Coeff: 0.300D+00 0.577D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.23D-08 MaxDP=1.88D-06 DE=-4.67D-10 OVMax= 3.94D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67515241457 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67515241457 IErMin= 9 ErrMin= 2.03D-07 ErrMax= 2.03D-07 EMaxC= 1.00D-01 BMatC= 3.41D-12 BMatP= 3.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-04-0.411D-03-0.110D-02-0.176D-02 0.187D-02 0.262D-01 Coeff-Com: 0.965D-01 0.301D+00 0.578D+00 Coeff: 0.303D-04-0.411D-03-0.110D-02-0.176D-02 0.187D-02 0.262D-01 Coeff: 0.965D-01 0.301D+00 0.578D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=4.52D-07 DE=-6.41D-11 OVMax= 1.06D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67515241456 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 6.73D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.67515241457 IErMin=10 ErrMin= 6.73D-08 ErrMax= 6.73D-08 EMaxC= 1.00D-01 BMatC= 3.62D-13 BMatP= 3.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-05-0.166D-04-0.382D-03-0.117D-02-0.131D-02 0.111D-02 Coeff-Com: 0.153D-01 0.910D-01 0.293D+00 0.602D+00 Coeff: 0.426D-05-0.166D-04-0.382D-03-0.117D-02-0.131D-02 0.111D-02 Coeff: 0.153D-01 0.910D-01 0.293D+00 0.602D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=1.37D-07 DE= 7.28D-12 OVMax= 3.47D-07 SCF Done: E(RB+HF-LYP) = -1268.67515241 A.U. after 10 cycles Convg = 0.5131D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246965990205D+02 PE=-6.073321602893D+03 EE= 2.518337232447D+03 Leave Link 502 at Fri Jul 18 02:44:10 2008, MaxMem= 1009254400 cpu: 389.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4214 LenP2D= 17059. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 02:44:28 2008, MaxMem= 1009254400 cpu: 27.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 02:44:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 02:45:34 2008, MaxMem= 1009254400 cpu: 179.0 (Enter /share/apps//g03/l716.exe) Dipole = 9.70805601D+00 6.10671687D-03-5.08850127D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303837 0.000174133 -0.000216174 2 6 0.000011725 0.000179629 0.000098695 3 6 -0.000048525 -0.000211798 -0.000095779 4 6 0.000030695 0.000059127 0.000042502 5 6 -0.000055864 0.000107093 0.000079413 6 7 -0.000195727 -0.000197510 0.000020859 7 1 -0.000023548 0.000010022 0.000063038 8 1 -0.000029229 -0.000010930 0.000007015 9 1 -0.000048636 -0.000064247 0.000027957 10 1 0.000016420 0.000026347 0.000009819 11 1 0.000057857 0.000053242 -0.000032379 12 47 -0.000097414 -0.000117306 0.000245316 13 47 0.000129197 -0.000107501 -0.000272635 14 47 -0.000074854 0.000228072 0.000374120 15 47 -0.000056275 -0.000052180 -0.000443148 16 47 0.000007299 -0.000024519 0.000275943 17 47 -0.000112516 -0.000177609 -0.000127888 18 47 0.000185559 0.000125935 -0.000056674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443148 RMS 0.000147243 Leave Link 716 at Fri Jul 18 02:45:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000364903 RMS 0.000102217 Search for a local minimum. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 Trust test= 1.83D+00 RLast= 1.77D-01 DXMaxT set to 4.04D-01 Eigenvalues --- -0.02786 0.00006 0.00184 0.00233 0.00239 Eigenvalues --- 0.00465 0.01209 0.01410 0.01844 0.01978 Eigenvalues --- 0.02008 0.02054 0.02069 0.02082 0.02141 Eigenvalues --- 0.02168 0.02227 0.03830 0.06825 0.08164 Eigenvalues --- 0.08545 0.08637 0.09057 0.09998 0.15009 Eigenvalues --- 0.15985 0.16000 0.16000 0.16077 0.16212 Eigenvalues --- 0.21874 0.21999 0.22137 0.23675 0.24365 Eigenvalues --- 0.24994 0.28094 0.35409 0.35546 0.35662 Eigenvalues --- 0.35829 0.37661 0.41798 0.43282 0.43741 Eigenvalues --- 0.47564 0.51160 0.521821000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.78661330D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.404) exceeded in Quadratic search. -- Step size scaled by 0.003 Iteration 1 RMS(Cart)= 0.15007394 RMS(Int)= 0.01638507 Iteration 2 RMS(Cart)= 0.02942262 RMS(Int)= 0.00340796 Iteration 3 RMS(Cart)= 0.00083574 RMS(Int)= 0.00332773 Iteration 4 RMS(Cart)= 0.00002907 RMS(Int)= 0.00332772 Iteration 5 RMS(Cart)= 0.00000208 RMS(Int)= 0.00332772 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.00332772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65130 0.00008 0.00000 -0.01764 -0.01763 2.63367 R2 2.57734 -0.00030 0.00000 0.04399 0.04400 2.62133 R3 2.05025 0.00001 0.00000 -0.00072 -0.00072 2.04953 R4 2.66054 -0.00013 0.00000 0.01788 0.01789 2.67844 R5 2.05020 0.00009 0.00000 -0.01866 -0.01866 2.03154 R6 2.65979 0.00011 0.00000 -0.00910 -0.00910 2.65069 R7 2.05211 0.00007 0.00000 -0.01698 -0.01698 2.03513 R8 2.65154 0.00007 0.00000 -0.02264 -0.02265 2.62888 R9 2.05039 0.00003 0.00000 -0.00647 -0.00647 2.04392 R10 2.57607 0.00019 0.00000 -0.01728 -0.01729 2.55878 R11 2.05014 0.00008 0.00000 -0.01963 -0.01963 2.03051 R12 4.24950 0.00000 0.00000 0.03205 0.03205 4.28155 R13 5.07742 0.00012 0.00000 0.00111 -0.00060 5.07682 R14 5.40198 0.00012 0.00000 0.04629 0.05072 5.45270 R15 9.31222 -0.00005 0.00000 0.01194 0.00834 9.32056 R16 5.22029 0.00000 0.00000 -0.03134 -0.03079 5.18950 R17 5.22434 -0.00008 0.00000 0.01938 0.02226 5.24660 R18 5.14992 -0.00022 0.00000 -0.17669 -0.16537 4.98454 R19 10.06608 0.00013 0.00000 -0.00491 -0.01693 10.04915 R20 5.37001 0.00002 0.00000 -0.10635 -0.09414 5.27586 R21 5.03978 -0.00016 0.00000 0.05422 0.05422 5.09400 A1 2.13156 0.00005 0.00000 -0.00634 -0.00642 2.12514 A2 2.11317 -0.00005 0.00000 0.00394 0.00384 2.11701 A3 2.03845 0.00000 0.00000 0.00236 0.00227 2.04072 A4 2.07639 0.00002 0.00000 -0.00640 -0.00639 2.07000 A5 2.08967 -0.00002 0.00000 -0.00211 -0.00212 2.08756 A6 2.11712 -0.00001 0.00000 0.00851 0.00850 2.12562 A7 2.07559 0.00000 0.00000 0.00257 0.00255 2.07814 A8 2.10359 0.00000 0.00000 -0.00168 -0.00169 2.10190 A9 2.10400 0.00000 0.00000 -0.00090 -0.00092 2.10309 A10 2.07645 -0.00004 0.00000 0.00841 0.00839 2.08484 A11 2.11697 0.00003 0.00000 -0.00925 -0.00924 2.10773 A12 2.08977 0.00001 0.00000 0.00084 0.00085 2.09061 A13 2.13186 -0.00005 0.00000 0.00083 0.00078 2.13264 A14 2.11242 0.00003 0.00000 -0.00186 -0.00186 2.11056 A15 2.03890 0.00002 0.00000 0.00106 0.00106 2.03996 A16 2.07452 0.00002 0.00000 0.00095 0.00091 2.07543 A17 2.10652 -0.00022 0.00000 -0.00588 -0.00590 2.10063 A18 2.10178 0.00020 0.00000 0.00522 0.00521 2.10699 A19 2.84664 -0.00005 0.00000 0.00068 0.00039 2.84702 A20 2.39530 0.00007 0.00000 0.01185 0.01221 2.40751 A21 1.90207 0.00007 0.00000 0.00545 0.00493 1.90700 A22 1.53445 -0.00002 0.00000 -0.00614 -0.00532 1.52913 A23 3.10898 -0.00008 0.00000 -0.05729 -0.05473 3.05425 A24 1.61056 0.00027 0.00000 0.02788 0.03758 1.64814 A25 1.75590 0.00006 0.00000 0.06247 0.05009 1.80600 A26 1.10551 0.00023 0.00000 0.01237 0.02163 1.12714 A27 1.28864 0.00001 0.00000 0.01515 0.00856 1.29720 A28 1.32657 0.00034 0.00000 -0.07625 -0.07902 1.24755 A29 1.08104 0.00036 0.00000 0.05328 0.05610 1.13713 D1 0.00035 -0.00001 0.00000 -0.02139 -0.02128 -0.02093 D2 3.13967 -0.00001 0.00000 -0.02437 -0.02427 3.11540 D3 -3.13922 0.00000 0.00000 0.00444 0.00452 -3.13469 D4 0.00010 0.00001 0.00000 0.00145 0.00154 0.00164 D5 0.00030 0.00001 0.00000 0.01371 0.01375 0.01405 D6 -3.11261 -0.00001 0.00000 0.00208 0.00213 -3.11049 D7 3.13995 -0.00001 0.00000 -0.01107 -0.01098 3.12897 D8 0.02704 -0.00002 0.00000 -0.02270 -0.02260 0.00443 D9 -0.00087 0.00001 0.00000 0.01245 0.01254 0.01167 D10 3.13905 0.00001 0.00000 0.00206 0.00211 3.14116 D11 -3.14015 0.00000 0.00000 0.01550 0.01561 -3.12454 D12 -0.00023 0.00001 0.00000 0.00511 0.00518 0.00495 D13 0.00074 0.00001 0.00000 0.00301 0.00304 0.00378 D14 3.13997 0.00000 0.00000 0.00078 0.00078 3.14075 D15 -3.13918 0.00000 0.00000 0.01341 0.01348 -3.12570 D16 0.00005 0.00000 0.00000 0.01117 0.01122 0.01128 D17 -0.00009 -0.00002 0.00000 -0.01103 -0.01104 -0.01113 D18 3.13838 0.00000 0.00000 0.00107 0.00106 3.13944 D19 -3.13935 -0.00001 0.00000 -0.00882 -0.00880 3.13503 D20 -0.00088 0.00000 0.00000 0.00328 0.00331 0.00242 D21 -0.00044 0.00001 0.00000 0.00278 0.00279 0.00235 D22 3.11256 0.00001 0.00000 0.01420 0.01427 3.12683 D23 -3.13903 -0.00001 0.00000 -0.00883 -0.00885 3.13531 D24 -0.02604 0.00000 0.00000 0.00259 0.00263 -0.02340 D25 1.45329 0.00001 0.00000 -0.04560 -0.04549 1.40780 D26 -1.69297 -0.00004 0.00000 -0.08146 -0.08032 -1.77330 D27 -1.67356 0.00002 0.00000 -0.04312 -0.04433 -1.71790 D28 -1.65918 0.00000 0.00000 -0.05734 -0.05725 -1.71643 D29 1.47774 -0.00004 0.00000 -0.09320 -0.09208 1.38566 D30 1.49715 0.00001 0.00000 -0.05486 -0.05609 1.44106 D31 -2.95598 -0.00003 0.00000 -0.00514 -0.00009 -2.95607 D32 -2.69022 -0.00002 0.00000 -0.12263 -0.12671 -2.81692 D33 0.18990 -0.00002 0.00000 -0.00443 0.00025 0.19014 D34 0.45566 -0.00002 0.00000 -0.12192 -0.12637 0.32929 D35 2.04135 -0.00003 0.00000 0.06315 0.06565 2.10701 D36 2.29888 -0.00001 0.00000 -0.05829 -0.06150 2.23738 D37 -1.61274 -0.00019 0.00000 -0.06400 -0.06259 -1.67532 D38 -1.40157 -0.00023 0.00000 -0.14505 -0.14600 -1.54757 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.744140 0.001800 NO RMS Displacement 0.171570 0.001200 NO Predicted change in Energy=-2.381033D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 02:45:56 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720758 -0.208381 0.102322 2 6 0 0.001672 -0.061971 1.287152 3 6 0 0.147576 1.139116 2.025416 4 6 0 0.996136 2.142193 1.534192 5 6 0 1.671119 1.940275 0.334645 6 7 0 1.548782 0.795502 -0.378076 7 1 0 -0.394418 1.283543 2.944759 8 1 0 0.637213 -1.106364 -0.500114 9 1 0 -0.648644 -0.852764 1.614952 10 1 0 1.127146 3.069762 2.074839 11 1 0 2.325367 2.693441 -0.064414 12 47 0 2.649371 0.530729 -2.340723 13 47 0 3.251373 0.426633 -4.956873 14 47 0 5.312784 -0.132468 -3.230777 15 47 0 7.279926 -0.902399 -1.429149 16 47 0 8.093682 -0.555084 -3.914036 17 47 0 9.834906 0.206530 -5.959178 18 47 0 9.103979 -2.387769 -6.001337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393680 0.000000 3 C 2.417142 1.417368 0.000000 4 C 2.766096 2.430705 1.402683 0.000000 5 C 2.360907 2.775484 2.412829 1.391146 0.000000 6 N 1.387150 2.429361 2.803252 2.403283 1.354047 7 H 3.398368 2.171395 1.076944 2.158847 3.392703 8 H 1.084565 2.165407 3.414707 3.849721 3.323822 9 H 2.139753 1.075043 2.184041 3.417835 3.849877 10 H 3.847362 3.419780 2.165501 1.081594 2.144743 11 H 3.320111 3.849491 3.395009 2.150876 1.074499 12 Ag 3.199109 4.530241 5.068755 4.510540 3.178269 13 Ag 5.692337 7.056000 7.674213 7.082596 5.726122 14 Ag 5.674682 6.973132 7.478226 6.820005 5.501839 15 Ag 6.771244 7.813936 8.183655 7.585312 6.530734 16 Ag 8.403055 9.632038 10.064194 9.345248 8.094901 17 Ag 10.953612 12.217769 12.588400 11.748244 10.453014 18 Ag 10.596356 11.890475 12.533349 11.960011 10.682885 6 7 8 9 10 6 N 0.000000 7 H 3.880135 0.000000 8 H 2.112568 4.317761 0.000000 9 H 3.393763 2.529194 2.488221 0.000000 10 H 3.371473 2.502499 4.930562 4.330259 0.000000 11 H 2.074522 4.294201 4.180695 4.923472 2.480676 12 Ag 2.265697 6.145543 3.180675 5.332759 5.316112 13 Ag 4.899005 8.744247 5.389491 7.748282 7.806628 14 Ag 4.813184 8.527279 5.501451 7.716122 7.478195 15 Ag 6.069071 9.099724 6.710465 8.493011 8.118663 16 Ag 7.560609 11.066683 8.219350 10.348265 9.876171 17 Ag 10.007768 13.604378 10.776021 12.976685 12.188872 18 Ag 9.941593 13.554730 10.177995 12.469071 12.595202 11 12 13 14 15 11 H 0.000000 12 Ag 3.156562 0.000000 13 Ag 5.471020 2.686537 0.000000 14 Ag 5.190018 2.885446 2.746164 0.000000 15 Ag 6.272179 4.932227 5.517282 2.776383 0.000000 16 Ag 7.658066 5.770167 5.049677 2.894623 2.637705 17 Ag 9.865401 8.051722 6.663030 5.292322 5.317782 18 Ag 10.344821 7.973687 6.577596 5.209178 5.141828 16 17 18 16 Ag 0.000000 17 Ag 2.791867 0.000000 18 Ag 2.955716 2.695630 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2330232 0.0489454 0.0438454 Leave Link 202 at Fri Jul 18 02:46:07 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1656.7855980259 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 02:46:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4201 LenP2D= 17023. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1151 NPtTot= 220180 NUsed= 228310 NTot= 228342 NSgBfM= 226 226 226 226. Leave Link 302 at Fri Jul 18 02:46:33 2008, MaxMem= 1009254400 cpu: 17.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 02:46:44 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10289.7673444384 Leave Link 401 at Fri Jul 18 02:47:03 2008, MaxMem= 1009254400 cpu: 32.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228309 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850745. IEnd= 436273 IEndB= 436273 NGot=1009254400 MDV= 643618904 LenX= 643618904 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.66135485043 DIIS: error= 2.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.66135485043 IErMin= 1 ErrMin= 2.76D-03 ErrMax= 2.76D-03 EMaxC= 1.00D-01 BMatC= 3.49D-03 BMatP= 3.49D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.329 Goal= None Shift= 0.000 GapD= 0.329 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.23D-03 MaxDP=2.65D-02 OVMax= 2.79D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.67189246645 Delta-E= -0.010537616018 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67189246645 IErMin= 2 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 2.56D-04 BMatP= 3.49D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: 0.515D-01 0.949D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.509D-01 0.949D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.99D-04 MaxDP=1.12D-02 DE=-1.05D-02 OVMax= 1.68D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.67157463834 Delta-E= 0.000317828104 Rises=F Damp=F DIIS: error= 1.79D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.67189246645 IErMin= 2 ErrMin= 1.10D-03 ErrMax= 1.79D-03 EMaxC= 1.00D-01 BMatC= 6.47D-04 BMatP= 2.56D-04 IDIUse=3 WtCom= 1.91D-01 WtEn= 8.09D-01 Coeff-Com: -0.361D-01 0.639D+00 0.397D+00 Coeff-En: 0.000D+00 0.624D+00 0.376D+00 Coeff: -0.691D-02 0.627D+00 0.380D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.53D-04 MaxDP=6.15D-03 DE= 3.18D-04 OVMax= 7.58D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67233497895 Delta-E= -0.000760340607 Rises=F Damp=F DIIS: error= 3.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67233497895 IErMin= 4 ErrMin= 3.70D-04 ErrMax= 3.70D-04 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 2.56D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03 Coeff-Com: -0.228D-01 0.282D+00 0.210D+00 0.530D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.227D-01 0.281D+00 0.209D+00 0.532D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.63D-05 MaxDP=1.20D-03 DE=-7.60D-04 OVMax= 1.92D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.67235486956 Delta-E= -0.000019890604 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67235486956 IErMin= 5 ErrMin= 1.54D-04 ErrMax= 1.54D-04 EMaxC= 1.00D-01 BMatC= 3.10D-06 BMatP= 1.80D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.904D-02 0.898D-01 0.753D-01 0.317D+00 0.527D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.933D-01 0.907D+00 Coeff: -0.903D-02 0.897D-01 0.751D-01 0.316D+00 0.528D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=4.11D-04 DE=-1.99D-05 OVMax= 7.16D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.67235831261 Delta-E= -0.000003443052 Rises=F Damp=F DIIS: error= 3.86D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67235831261 IErMin= 6 ErrMin= 3.86D-05 ErrMax= 3.86D-05 EMaxC= 1.00D-01 BMatC= 3.38D-07 BMatP= 3.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-03-0.576D-02 0.344D-02 0.817D-01 0.283D+00 0.638D+00 Coeff: -0.676D-03-0.576D-02 0.344D-02 0.817D-01 0.283D+00 0.638D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.38D-06 MaxDP=1.19D-04 DE=-3.44D-06 OVMax= 1.99D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.67235867782 Delta-E= -0.000000365210 Rises=F Damp=F DIIS: error= 2.46D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67235867782 IErMin= 7 ErrMin= 2.46D-05 ErrMax= 2.46D-05 EMaxC= 1.00D-01 BMatC= 3.55D-08 BMatP= 3.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-03-0.920D-02-0.340D-02 0.199D-01 0.109D+00 0.349D+00 Coeff-Com: 0.534D+00 Coeff: 0.269D-03-0.920D-02-0.340D-02 0.199D-01 0.109D+00 0.349D+00 Coeff: 0.534D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=4.92D-05 DE=-3.65D-07 OVMax= 1.17D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.67235872264 Delta-E= -0.000000044828 Rises=F Damp=F DIIS: error= 6.45D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67235872264 IErMin= 8 ErrMin= 6.45D-06 ErrMax= 6.45D-06 EMaxC= 1.00D-01 BMatC= 3.01D-09 BMatP= 3.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-03-0.381D-02-0.235D-02-0.681D-03 0.189D-01 0.950D-01 Coeff-Com: 0.272D+00 0.621D+00 Coeff: 0.210D-03-0.381D-02-0.235D-02-0.681D-03 0.189D-01 0.950D-01 Coeff: 0.272D+00 0.621D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.25D-07 MaxDP=1.14D-05 DE=-4.48D-08 OVMax= 2.34D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.67235872647 Delta-E= -0.000000003824 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67235872647 IErMin= 9 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 3.13D-10 BMatP= 3.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.868D-04-0.120D-02-0.971D-03-0.158D-02 0.172D-02 0.162D-01 Coeff-Com: 0.873D-01 0.318D+00 0.580D+00 Coeff: 0.868D-04-0.120D-02-0.971D-03-0.158D-02 0.172D-02 0.162D-01 Coeff: 0.873D-01 0.318D+00 0.580D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=9.45D-06 DE=-3.82D-09 OVMax= 1.26D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.67235872696 Delta-E= -0.000000000494 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67235872696 IErMin=10 ErrMin= 2.39D-07 ErrMax= 2.39D-07 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 3.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-04-0.172D-03-0.243D-03-0.892D-03-0.138D-02-0.231D-02 Coeff-Com: 0.158D-01 0.933D-01 0.284D+00 0.612D+00 Coeff: 0.201D-04-0.172D-03-0.243D-03-0.892D-03-0.138D-02-0.231D-02 Coeff: 0.158D-01 0.933D-01 0.284D+00 0.612D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.43D-08 MaxDP=1.41D-06 DE=-4.94D-10 OVMax= 3.02D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.67235872699 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 5.91D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.67235872699 IErMin=11 ErrMin= 5.91D-08 ErrMax= 5.91D-08 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 2.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.950D-07 0.492D-04-0.650D-05-0.180D-03-0.679D-03-0.269D-02 Coeff-Com: -0.229D-02 0.696D-02 0.721D-01 0.250D+00 0.677D+00 Coeff: -0.950D-07 0.492D-04-0.650D-05-0.180D-03-0.679D-03-0.269D-02 Coeff: -0.229D-02 0.696D-02 0.721D-01 0.250D+00 0.677D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=3.55D-07 DE=-3.05D-11 OVMax= 5.91D-07 Cycle 12 Pass 1 IDiag 1: E= -1268.67235872700 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.48D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.67235872700 IErMin=12 ErrMin= 2.48D-08 ErrMax= 2.48D-08 EMaxC= 1.00D-01 BMatC= 3.08D-13 BMatP= 1.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-05 0.368D-04 0.152D-04-0.259D-04-0.226D-03-0.104D-02 Coeff-Com: -0.229D-02-0.497D-02 0.123D-01 0.695D-01 0.354D+00 0.572D+00 Coeff: -0.146D-05 0.368D-04 0.152D-04-0.259D-04-0.226D-03-0.104D-02 Coeff: -0.229D-02-0.497D-02 0.123D-01 0.695D-01 0.354D+00 0.572D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.78D-09 MaxDP=1.96D-07 DE=-4.55D-12 OVMax= 2.59D-07 SCF Done: E(RB+HF-LYP) = -1268.67235873 A.U. after 12 cycles Convg = 0.4782D-08 -V/T = 3.0307 S**2 = 0.0000 KE= 6.247525880982D+02 PE=-6.063750427785D+03 EE= 2.513539882934D+03 Leave Link 502 at Fri Jul 18 02:49:04 2008, MaxMem= 1009254400 cpu: 440.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4201 LenP2D= 17023. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 02:49:22 2008, MaxMem= 1009254400 cpu: 29.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 02:49:34 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 02:50:29 2008, MaxMem= 1009254400 cpu: 177.2 (Enter /share/apps//g03/l716.exe) Dipole = 9.61628373D+00-2.53654296D-01-5.05580780D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010195351 0.013242867 -0.010174040 2 6 0.003868803 0.010885999 0.004066589 3 6 -0.000261532 -0.007170839 -0.007100677 4 6 -0.005588416 0.002106068 0.010199485 5 6 0.002030579 -0.004371334 -0.004151649 6 7 -0.007769902 -0.018458004 -0.001184434 7 1 -0.003126588 0.000547344 0.005676656 8 1 0.001319739 0.000286622 -0.000617435 9 1 -0.004186528 -0.004905821 0.003443444 10 1 0.000320650 0.002340500 0.001083372 11 1 0.004417964 0.005508905 -0.003271961 12 47 -0.000211988 -0.000155129 0.002015079 13 47 -0.000454018 0.000162422 -0.001010160 14 47 0.000080907 -0.000080276 0.001763581 15 47 -0.002848892 -0.000242243 0.006693302 16 47 0.001659692 -0.003257034 -0.007902315 17 47 0.000797554 -0.001913525 -0.001958794 18 47 -0.000243377 0.005473478 0.002429958 ------------------------------------------------------------------- Cartesian Forces: Max 0.018458004 RMS 0.005381750 Leave Link 716 at Fri Jul 18 02:50:40 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016758827 RMS 0.003495882 Search for a local minimum. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 21 20 Trust test=-1.17D+00 RLast= 4.01D-01 DXMaxT set to 2.02D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.98722. Iteration 1 RMS(Cart)= 0.12754235 RMS(Int)= 0.01559003 Iteration 2 RMS(Cart)= 0.04546365 RMS(Int)= 0.00145460 Iteration 3 RMS(Cart)= 0.00128723 RMS(Int)= 0.00004039 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00004038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63367 0.00703 0.01740 0.00000 0.01740 2.65108 R2 2.62133 -0.01676 -0.04343 0.00000 -0.04343 2.57790 R3 2.04953 0.00001 0.00071 0.00000 0.00071 2.05024 R4 2.67844 -0.00549 -0.01766 0.00000 -0.01766 2.66077 R5 2.03154 0.00719 0.01842 0.00000 0.01842 2.04996 R6 2.65069 0.00116 0.00899 0.00000 0.00899 2.65967 R7 2.03513 0.00649 0.01676 0.00000 0.01676 2.05189 R8 2.62888 0.01284 0.02236 0.00000 0.02236 2.65125 R9 2.04392 0.00258 0.00639 0.00000 0.00639 2.05031 R10 2.55878 0.00564 0.01707 0.00000 0.01707 2.57585 R11 2.03051 0.00776 0.01938 0.00000 0.01938 2.04988 R12 4.28155 -0.00235 -0.03164 0.00000 -0.03164 4.24991 R13 5.07682 0.00005 0.00059 0.00000 0.00061 5.07743 R14 5.45270 -0.00054 -0.05008 0.00000 -0.05013 5.40257 R15 9.32056 -0.00043 -0.00824 0.00000 -0.00819 9.31237 R16 5.18950 0.00091 0.03039 0.00000 0.03039 5.21989 R17 5.24660 -0.00058 -0.02198 0.00000 -0.02202 5.22459 R18 4.98454 0.00744 0.16326 0.00000 0.16315 5.14769 R19 10.04915 0.00046 0.01671 0.00000 0.01684 10.06599 R20 5.27586 0.00037 0.09294 0.00000 0.09281 5.36867 R21 5.09400 -0.00525 -0.05352 0.00000 -0.05352 5.04048 A1 2.12514 0.00288 0.00634 0.00000 0.00634 2.13148 A2 2.11701 -0.00003 -0.00380 0.00000 -0.00379 2.11322 A3 2.04072 -0.00283 -0.00224 0.00000 -0.00223 2.03848 A4 2.07000 0.00285 0.00631 0.00000 0.00631 2.07630 A5 2.08756 -0.00024 0.00209 0.00000 0.00209 2.08965 A6 2.12562 -0.00261 -0.00839 0.00000 -0.00839 2.11723 A7 2.07814 -0.00158 -0.00251 0.00000 -0.00251 2.07562 A8 2.10190 0.00055 0.00167 0.00000 0.00167 2.10357 A9 2.10309 0.00103 0.00091 0.00000 0.00091 2.10399 A10 2.08484 -0.00296 -0.00828 0.00000 -0.00828 2.07655 A11 2.10773 0.00167 0.00913 0.00000 0.00913 2.11685 A12 2.09061 0.00129 -0.00084 0.00000 -0.00084 2.08978 A13 2.13264 -0.00031 -0.00077 0.00000 -0.00077 2.13187 A14 2.11056 0.00036 0.00184 0.00000 0.00184 2.11240 A15 2.03996 -0.00004 -0.00104 0.00000 -0.00104 2.03891 A16 2.07543 -0.00087 -0.00090 0.00000 -0.00090 2.07453 A17 2.10063 0.00002 0.00582 0.00000 0.00582 2.10645 A18 2.10699 0.00085 -0.00515 0.00000 -0.00515 2.10185 A19 2.84702 -0.00025 -0.00038 0.00000 -0.00038 2.84664 A20 2.40751 -0.00001 -0.01206 0.00000 -0.01206 2.39545 A21 1.90700 0.00008 -0.00487 0.00000 -0.00486 1.90214 A22 1.52913 0.00017 0.00525 0.00000 0.00524 1.53437 A23 3.05425 0.00047 0.05403 0.00000 0.05401 3.10826 A24 1.64814 0.00044 -0.03710 0.00000 -0.03720 1.61094 A25 1.80600 -0.00106 -0.04945 0.00000 -0.04932 1.75668 A26 1.12714 0.00035 -0.02136 0.00000 -0.02145 1.10569 A27 1.29720 -0.00048 -0.00845 0.00000 -0.00838 1.28882 A28 1.24755 -0.00398 0.07801 0.00000 0.07808 1.32563 A29 1.13713 -0.01074 -0.05538 0.00000 -0.05544 1.08169 D1 -0.02093 0.00058 0.02101 0.00000 0.02101 0.00008 D2 3.11540 0.00062 0.02396 0.00000 0.02396 3.13936 D3 -3.13469 -0.00018 -0.00447 0.00000 -0.00447 -3.13916 D4 0.00164 -0.00014 -0.00152 0.00000 -0.00152 0.00012 D5 0.01405 -0.00043 -0.01357 0.00000 -0.01357 0.00048 D6 -3.11049 -0.00036 -0.00210 0.00000 -0.00210 -3.11259 D7 3.12897 0.00034 0.01084 0.00000 0.01084 3.13981 D8 0.00443 0.00041 0.02231 0.00000 0.02231 0.02675 D9 0.01167 -0.00041 -0.01238 0.00000 -0.01238 -0.00071 D10 3.14116 -0.00007 -0.00208 0.00000 -0.00208 3.13908 D11 -3.12454 -0.00046 -0.01541 0.00000 -0.01541 -3.13995 D12 0.00495 -0.00012 -0.00511 0.00000 -0.00511 -0.00017 D13 0.00378 -0.00009 -0.00300 0.00000 -0.00300 0.00078 D14 3.14075 0.00003 -0.00077 0.00000 -0.00077 3.13998 D15 -3.12570 -0.00042 -0.01331 0.00000 -0.01331 -3.13900 D16 0.01128 -0.00030 -0.01108 0.00000 -0.01108 0.00019 D17 -0.01113 0.00031 0.01090 0.00000 0.01090 -0.00023 D18 3.13944 -0.00008 -0.00105 0.00000 -0.00105 3.13840 D19 3.13503 0.00019 0.00868 0.00000 0.00868 -3.13947 D20 0.00242 -0.00020 -0.00327 0.00000 -0.00327 -0.00084 D21 0.00235 -0.00007 -0.00275 0.00000 -0.00275 -0.00040 D22 3.12683 -0.00015 -0.01409 0.00000 -0.01409 3.11274 D23 3.13531 0.00031 0.00873 0.00000 0.00873 -3.13914 D24 -0.02340 0.00023 -0.00260 0.00000 -0.00260 -0.02600 D25 1.40780 0.00002 0.04491 0.00000 0.04491 1.45271 D26 -1.77330 0.00005 0.07930 0.00000 0.07928 -1.69401 D27 -1.71790 -0.00021 0.04377 0.00000 0.04378 -1.67412 D28 -1.71643 0.00011 0.05652 0.00000 0.05652 -1.65991 D29 1.38566 0.00014 0.09091 0.00000 0.09089 1.47656 D30 1.44106 -0.00012 0.05538 0.00000 0.05539 1.49645 D31 -2.95607 -0.00355 0.00009 0.00000 0.00000 -2.95608 D32 -2.81692 0.00348 0.12509 0.00000 0.12517 -2.69175 D33 0.19014 -0.00361 -0.00024 0.00000 -0.00033 0.18981 D34 0.32929 0.00342 0.12476 0.00000 0.12484 0.45413 D35 2.10701 -0.00387 -0.06481 0.00000 -0.06488 2.04213 D36 2.23738 0.00366 0.06071 0.00000 0.06078 2.29816 D37 -1.67532 -0.00054 0.06179 0.00000 0.06176 -1.61356 D38 -1.54757 0.00140 0.14413 0.00000 0.14415 -1.40342 Item Value Threshold Converged? Maximum Force 0.016759 0.000450 NO RMS Force 0.003496 0.000300 NO Maximum Displacement 0.734005 0.001800 NO RMS Displacement 0.169390 0.001200 NO Predicted change in Energy=-5.951311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 02:50:51 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752221 -0.199347 0.117385 2 6 0 0.027002 -0.018771 1.304630 3 6 0 0.149418 1.199545 1.999786 4 6 0 0.996388 2.196940 1.481397 5 6 0 1.690910 1.946270 0.288436 6 7 0 1.572647 0.767482 -0.385699 7 1 0 -0.402067 1.367306 2.919956 8 1 0 0.681817 -1.123334 -0.446872 9 1 0 -0.615878 -0.813219 1.668401 10 1 0 1.118093 3.150326 1.984804 11 1 0 2.350043 2.692418 -0.142255 12 47 0 2.670108 0.448000 -2.322526 13 47 0 3.289176 0.304031 -4.933129 14 47 0 5.276632 -0.390499 -3.144934 15 47 0 7.221549 -1.164810 -1.338977 16 47 0 8.017727 -0.827239 -3.922103 17 47 0 9.812388 0.484774 -5.690997 18 47 0 9.050551 -1.999350 -6.293703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402890 0.000000 3 C 2.421509 1.408021 0.000000 4 C 2.768093 2.424940 1.407438 0.000000 5 C 2.348205 2.768145 2.421263 1.402979 0.000000 6 N 1.364166 2.421657 2.811191 2.421047 1.363079 7 H 3.411919 2.171310 1.085814 2.171042 3.411840 8 H 1.084940 2.171773 3.415457 3.852453 3.313822 9 H 2.157356 1.084791 2.178696 3.419859 3.852318 10 H 3.852456 3.419984 2.178096 1.084977 2.157668 11 H 3.314023 3.852342 3.414639 2.171203 1.084752 12 Ag 3.170254 4.512221 5.059751 4.508876 3.165560 13 Ag 5.674259 7.046674 7.663246 7.070087 5.702293 14 Ag 5.581178 6.891691 7.435368 6.813095 5.486886 15 Ag 6.701143 7.750069 8.170224 7.616331 6.550975 16 Ag 8.336624 9.582487 10.054199 9.361767 8.090094 17 Ag 10.783874 12.039357 12.370611 11.493328 10.190584 18 Ag 10.639752 11.961680 12.579549 11.955357 10.632817 6 7 8 9 10 6 N 0.000000 7 H 3.897004 0.000000 8 H 2.091054 4.325924 0.000000 9 H 3.392283 2.523251 2.500912 0.000000 10 H 3.391732 2.522807 4.936350 4.337794 0.000000 11 H 2.090212 4.325179 4.175611 4.936056 2.500352 12 Ag 2.248953 6.145486 3.152851 5.321266 5.316428 13 Ag 4.882661 8.742241 5.381654 7.750993 7.789274 14 Ag 4.761702 8.492372 5.378560 7.620272 7.493003 15 Ag 6.045874 9.092285 6.600430 8.401976 8.180470 16 Ag 7.522523 11.069000 8.122838 10.285576 9.915519 17 Ag 9.804052 13.388893 10.651487 12.829429 11.900161 18 Ag 9.923655 13.622697 10.246392 12.579421 12.568879 11 12 13 14 15 11 H 0.000000 12 Ag 3.145383 0.000000 13 Ag 5.434964 2.686861 0.000000 14 Ag 5.204361 2.858916 2.762245 0.000000 15 Ag 6.327868 4.927894 5.526209 2.764732 0.000000 16 Ag 7.667978 5.725549 4.965999 2.882419 2.724040 17 Ag 9.557657 7.896842 6.569576 5.274621 5.326692 18 Ag 10.234735 7.903785 6.352178 5.171616 5.347056 16 17 18 16 Ag 0.000000 17 Ag 2.840980 0.000000 18 Ag 2.839903 2.667306 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2282511 0.0499123 0.0445382 Leave Link 202 at Fri Jul 18 02:51:02 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.5449505200 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 02:51:13 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4213 LenP2D= 17058. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 229 229 229 229. Leave Link 302 at Fri Jul 18 02:51:28 2008, MaxMem= 1009254400 cpu: 17.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 02:51:39 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10284.2232374525 Leave Link 401 at Fri Jul 18 02:51:58 2008, MaxMem= 1009254400 cpu: 32.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.66466239011 DIIS: error= 2.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.66466239011 IErMin= 1 ErrMin= 2.87D-03 ErrMax= 2.87D-03 EMaxC= 1.00D-01 BMatC= 3.30D-03 BMatP= 3.30D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.312 Goal= None Shift= 0.000 GapD= 0.312 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.22D-03 MaxDP=2.62D-02 OVMax= 2.66D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.67468451366 Delta-E= -0.010022123557 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67468451366 IErMin= 2 ErrMin= 1.16D-03 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 2.64D-04 BMatP= 3.30D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: 0.617D-01 0.938D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.610D-01 0.939D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.91D-04 MaxDP=1.11D-02 DE=-1.00D-02 OVMax= 1.69D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.67446810550 Delta-E= 0.000216408162 Rises=F Damp=F DIIS: error= 1.64D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.67468451366 IErMin= 2 ErrMin= 1.16D-03 ErrMax= 1.64D-03 EMaxC= 1.00D-01 BMatC= 5.69D-04 BMatP= 2.64D-04 IDIUse=3 WtCom= 1.98D-01 WtEn= 8.02D-01 Coeff-Com: -0.340D-01 0.617D+00 0.417D+00 Coeff-En: 0.000D+00 0.594D+00 0.406D+00 Coeff: -0.673D-02 0.598D+00 0.409D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=5.70D-03 DE= 2.16D-04 OVMax= 7.48D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67512369797 Delta-E= -0.000655592464 Rises=F Damp=F DIIS: error= 4.69D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67512369797 IErMin= 4 ErrMin= 4.69D-04 ErrMax= 4.69D-04 EMaxC= 1.00D-01 BMatC= 2.41D-05 BMatP= 2.64D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.69D-03 Coeff-Com: -0.221D-01 0.269D+00 0.237D+00 0.516D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.220D-01 0.268D+00 0.236D+00 0.519D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.62D-05 MaxDP=1.43D-03 DE=-6.56D-04 OVMax= 1.65D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.67514876975 Delta-E= -0.000025071788 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67514876975 IErMin= 5 ErrMin= 1.69D-04 ErrMax= 1.69D-04 EMaxC= 1.00D-01 BMatC= 3.30D-06 BMatP= 2.41D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: -0.928D-02 0.895D-01 0.927D-01 0.313D+00 0.514D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.728D-01 0.927D+00 Coeff: -0.926D-02 0.894D-01 0.925D-01 0.312D+00 0.515D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=4.23D-04 DE=-2.51D-05 OVMax= 6.69D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.67515253517 Delta-E= -0.000003765411 Rises=F Damp=F DIIS: error= 4.40D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67515253517 IErMin= 6 ErrMin= 4.40D-05 ErrMax= 4.40D-05 EMaxC= 1.00D-01 BMatC= 3.08D-07 BMatP= 3.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.694D-03 0.106D-01 0.834D-01 0.271D+00 0.636D+00 Coeff: -0.123D-02 0.694D-03 0.106D-01 0.834D-01 0.271D+00 0.636D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.17D-06 MaxDP=1.22D-04 DE=-3.77D-06 OVMax= 2.07D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.67515285230 Delta-E= -0.000000317129 Rises=F Damp=F DIIS: error= 2.62D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67515285230 IErMin= 7 ErrMin= 2.62D-05 ErrMax= 2.62D-05 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 3.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.806D-02-0.344D-02 0.129D-01 0.948D-01 0.351D+00 Coeff-Com: 0.553D+00 Coeff: 0.240D-03-0.806D-02-0.344D-02 0.129D-01 0.948D-01 0.351D+00 Coeff: 0.553D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=5.67D-05 DE=-3.17D-07 OVMax= 1.30D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.67515290368 Delta-E= -0.000000051380 Rises=F Damp=F DIIS: error= 7.67D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67515290368 IErMin= 8 ErrMin= 7.67D-06 ErrMax= 7.67D-06 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 4.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.446D-02-0.320D-02-0.169D-02 0.245D-01 0.124D+00 Coeff-Com: 0.304D+00 0.556D+00 Coeff: 0.250D-03-0.446D-02-0.320D-02-0.169D-02 0.245D-01 0.124D+00 Coeff: 0.304D+00 0.556D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=1.19D-05 DE=-5.14D-08 OVMax= 2.62D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.67515290900 Delta-E= -0.000000005327 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67515290900 IErMin= 9 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 2.30D-10 BMatP= 4.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.866D-04-0.118D-02-0.111D-02-0.152D-02 0.203D-02 0.177D-01 Coeff-Com: 0.765D-01 0.245D+00 0.663D+00 Coeff: 0.866D-04-0.118D-02-0.111D-02-0.152D-02 0.203D-02 0.177D-01 Coeff: 0.765D-01 0.245D+00 0.663D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=8.73D-06 DE=-5.33D-09 OVMax= 1.08D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.67515290931 Delta-E= -0.000000000304 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67515290931 IErMin=10 ErrMin= 3.71D-07 ErrMax= 3.71D-07 EMaxC= 1.00D-01 BMatC= 3.67D-11 BMatP= 2.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-04-0.208D-03-0.313D-03-0.790D-03-0.148D-02-0.187D-02 Coeff-Com: 0.131D-01 0.751D-01 0.358D+00 0.559D+00 Coeff: 0.233D-04-0.208D-03-0.313D-03-0.790D-03-0.148D-02-0.187D-02 Coeff: 0.131D-01 0.751D-01 0.358D+00 0.559D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.16D-08 MaxDP=2.41D-06 DE=-3.04D-10 OVMax= 4.43D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.67515290937 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 6.84D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.67515290937 IErMin=11 ErrMin= 6.84D-08 ErrMax= 6.84D-08 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 3.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-06 0.429D-04-0.936D-05-0.136D-03-0.726D-03-0.282D-02 Coeff-Com: -0.289D-02 0.436D-02 0.842D-01 0.206D+00 0.712D+00 Coeff: 0.300D-06 0.429D-04-0.936D-05-0.136D-03-0.726D-03-0.282D-02 Coeff: -0.289D-02 0.436D-02 0.842D-01 0.206D+00 0.712D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=2.55D-07 DE=-6.50D-11 OVMax= 6.70D-07 Cycle 12 Pass 1 IDiag 1: E= -1268.67515290936 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 3.40D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.67515290937 IErMin=12 ErrMin= 3.40D-08 ErrMax= 3.40D-08 EMaxC= 1.00D-01 BMatC= 2.94D-13 BMatP= 1.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-05 0.346D-04 0.172D-04-0.110D-04-0.202D-03-0.111D-02 Coeff-Com: -0.228D-02-0.451D-02 0.960D-02 0.526D-01 0.365D+00 0.581D+00 Coeff: -0.142D-05 0.346D-04 0.172D-04-0.110D-04-0.202D-03-0.111D-02 Coeff: -0.228D-02-0.451D-02 0.960D-02 0.526D-01 0.365D+00 0.581D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.81D-09 MaxDP=1.48D-07 DE= 1.55D-11 OVMax= 2.36D-07 SCF Done: E(RB+HF-LYP) = -1268.67515291 A.U. after 12 cycles Convg = 0.4813D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246971680248D+02 PE=-6.073187422780D+03 EE= 2.518270151326D+03 Leave Link 502 at Fri Jul 18 02:54:00 2008, MaxMem= 1009254400 cpu: 442.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4213 LenP2D= 17058. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 02:54:18 2008, MaxMem= 1009254400 cpu: 29.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 02:54:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 02:55:24 2008, MaxMem= 1009254400 cpu: 178.7 (Enter /share/apps//g03/l716.exe) Dipole = 9.70739959D+00 2.73798141D-03-5.08846625D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000438934 0.000349087 -0.000352524 2 6 0.000059290 0.000318545 0.000144082 3 6 -0.000050290 -0.000304646 -0.000182211 4 6 -0.000040547 0.000088959 0.000166781 5 6 -0.000029174 0.000047483 0.000029431 6 7 -0.000302348 -0.000440398 0.000021277 7 1 -0.000062659 0.000018403 0.000132504 8 1 -0.000011486 -0.000006975 -0.000000830 9 1 -0.000098936 -0.000123292 0.000073137 10 1 0.000019966 0.000056206 0.000022225 11 1 0.000112016 0.000119557 -0.000074998 12 47 -0.000099731 -0.000117789 0.000267008 13 47 0.000121912 -0.000103088 -0.000280847 14 47 -0.000083200 0.000225377 0.000392545 15 47 -0.000086175 -0.000053210 -0.000361853 16 47 0.000040447 -0.000070990 0.000159978 17 47 -0.000102528 -0.000193996 -0.000154521 18 47 0.000174508 0.000190765 -0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440398 RMS 0.000184226 Leave Link 716 at Fri Jul 18 02:55:35 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000525869 RMS 0.000116768 Search for a local minimum. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 21 20 22 Eigenvalues --- -0.00036 0.00072 0.00225 0.00232 0.00290 Eigenvalues --- 0.00649 0.01362 0.01564 0.01977 0.02006 Eigenvalues --- 0.02022 0.02056 0.02079 0.02101 0.02159 Eigenvalues --- 0.02214 0.03490 0.03822 0.05225 0.07647 Eigenvalues --- 0.08405 0.08703 0.09051 0.10014 0.15278 Eigenvalues --- 0.15845 0.16000 0.16002 0.16012 0.16073 Eigenvalues --- 0.16577 0.22015 0.22044 0.23658 0.24113 Eigenvalues --- 0.24843 0.34785 0.35408 0.35546 0.35668 Eigenvalues --- 0.35830 0.37659 0.41795 0.43221 0.44233 Eigenvalues --- 0.47431 0.51091 0.561361000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.76570621D-04. Quartic linear search produced a step of 0.02731. Maximum step size ( 0.202) exceeded in Quadratic search. -- Step size scaled by 0.102 Iteration 1 RMS(Cart)= 0.04923103 RMS(Int)= 0.00395905 Iteration 2 RMS(Cart)= 0.00424006 RMS(Int)= 0.00025155 Iteration 3 RMS(Cart)= 0.00001957 RMS(Int)= 0.00025125 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00025125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65108 0.00017 -0.00001 0.00018 0.00017 2.65125 R2 2.57790 -0.00053 0.00002 -0.00024 -0.00023 2.57767 R3 2.05024 0.00001 0.00000 -0.00001 -0.00001 2.05023 R4 2.66077 -0.00020 0.00001 -0.00013 -0.00012 2.66065 R5 2.04996 0.00017 -0.00001 0.00022 0.00021 2.05017 R6 2.65967 0.00012 0.00000 0.00001 0.00001 2.65968 R7 2.05189 0.00015 -0.00001 0.00021 0.00020 2.05209 R8 2.65125 0.00023 -0.00001 0.00036 0.00035 2.65160 R9 2.05031 0.00006 0.00000 0.00009 0.00008 2.05039 R10 2.57585 0.00026 -0.00001 0.00010 0.00009 2.57594 R11 2.04988 0.00018 -0.00001 0.00024 0.00023 2.05012 R12 4.24991 -0.00003 0.00001 -0.00013 -0.00012 4.24979 R13 5.07743 0.00011 0.00000 0.00028 0.00027 5.07770 R14 5.40257 0.00011 0.00002 -0.00042 -0.00033 5.40223 R15 9.31237 -0.00005 0.00000 0.00439 0.00434 9.31671 R16 5.21989 0.00001 -0.00001 0.00020 0.00019 5.22008 R17 5.22459 -0.00008 0.00001 -0.00030 -0.00026 5.22433 R18 5.14769 -0.00011 -0.00006 0.00168 0.00217 5.14986 R19 10.06599 0.00012 0.00000 0.06384 0.06318 10.12917 R20 5.36867 0.00003 -0.00004 0.00103 0.00170 5.37037 R21 5.04048 -0.00023 0.00002 -0.00344 -0.00342 5.03706 A1 2.13148 0.00008 0.00000 0.00014 0.00013 2.13162 A2 2.11322 -0.00005 0.00000 0.00011 0.00011 2.11333 A3 2.03848 -0.00004 0.00000 -0.00025 -0.00025 2.03823 A4 2.07630 0.00006 0.00000 0.00009 0.00009 2.07640 A5 2.08965 -0.00002 0.00000 -0.00001 -0.00001 2.08964 A6 2.11723 -0.00004 0.00000 -0.00009 -0.00008 2.11715 A7 2.07562 -0.00002 0.00000 -0.00011 -0.00011 2.07551 A8 2.10357 0.00001 0.00000 0.00007 0.00007 2.10364 A9 2.10399 0.00001 0.00000 0.00004 0.00004 2.10403 A10 2.07655 -0.00008 0.00000 -0.00001 -0.00001 2.07655 A11 2.11685 0.00005 0.00000 -0.00012 -0.00013 2.11672 A12 2.08978 0.00003 0.00000 0.00014 0.00014 2.08991 A13 2.13187 -0.00005 0.00000 0.00005 0.00005 2.13192 A14 2.11240 0.00003 0.00000 0.00006 0.00006 2.11246 A15 2.03891 0.00002 0.00000 -0.00011 -0.00011 2.03880 A16 2.07453 0.00001 0.00000 -0.00016 -0.00016 2.07437 A17 2.10645 -0.00021 0.00000 -0.00086 -0.00086 2.10559 A18 2.10185 0.00021 0.00000 0.00103 0.00103 2.10288 A19 2.84664 -0.00005 0.00000 0.00413 0.00412 2.85076 A20 2.39545 0.00007 0.00000 -0.00419 -0.00417 2.39128 A21 1.90214 0.00007 0.00000 -0.00329 -0.00330 1.89884 A22 1.53437 -0.00002 0.00000 -0.00086 -0.00084 1.53353 A23 3.10826 -0.00007 -0.00002 0.00213 0.00213 3.11039 A24 1.61094 0.00031 0.00001 -0.00294 -0.00269 1.60824 A25 1.75668 0.00003 0.00002 -0.03972 -0.04004 1.71663 A26 1.10569 0.00027 0.00000 0.00000 0.00043 1.10612 A27 1.28882 -0.00001 0.00000 -0.03410 -0.03446 1.25435 A28 1.32563 0.00026 -0.00003 -0.02207 -0.02148 1.30414 A29 1.08169 0.00019 0.00002 -0.00039 -0.00099 1.08070 D1 0.00008 -0.00001 -0.00001 0.00034 0.00033 0.00041 D2 3.13936 0.00000 -0.00001 0.00043 0.00043 3.13979 D3 -3.13916 0.00000 0.00000 -0.00016 -0.00016 -3.13932 D4 0.00012 0.00000 0.00000 -0.00006 -0.00006 0.00006 D5 0.00048 0.00000 0.00000 -0.00027 -0.00027 0.00021 D6 -3.11259 -0.00001 0.00000 -0.00065 -0.00065 -3.11323 D7 3.13981 0.00000 0.00000 0.00021 0.00021 3.14002 D8 0.02675 -0.00001 -0.00001 -0.00017 -0.00018 0.02657 D9 -0.00071 0.00000 0.00000 -0.00030 -0.00029 -0.00100 D10 3.13908 0.00001 0.00000 0.00022 0.00022 3.13929 D11 -3.13995 0.00000 0.00001 -0.00040 -0.00039 -3.14034 D12 -0.00017 0.00000 0.00000 0.00012 0.00012 -0.00005 D13 0.00078 0.00001 0.00000 0.00021 0.00021 0.00099 D14 3.13998 0.00001 0.00000 0.00030 0.00030 3.14028 D15 -3.13900 0.00000 0.00000 -0.00031 -0.00030 -3.13931 D16 0.00019 0.00000 0.00000 -0.00021 -0.00021 -0.00001 D17 -0.00023 -0.00001 0.00000 -0.00014 -0.00015 -0.00038 D18 3.13840 0.00000 0.00000 0.00011 0.00011 3.13850 D19 -3.13947 -0.00001 0.00000 -0.00024 -0.00024 -3.13971 D20 -0.00084 0.00000 0.00000 0.00001 0.00002 -0.00083 D21 -0.00040 0.00001 0.00000 0.00017 0.00017 -0.00023 D22 3.11274 0.00001 0.00000 0.00052 0.00052 3.11326 D23 -3.13914 0.00000 0.00000 -0.00007 -0.00007 -3.13922 D24 -0.02600 0.00000 0.00000 0.00027 0.00027 -0.02573 D25 1.45271 0.00001 -0.00002 -0.00546 -0.00548 1.44723 D26 -1.69401 -0.00003 -0.00003 0.00133 0.00132 -1.69269 D27 -1.67412 0.00001 -0.00002 -0.00083 -0.00086 -1.67498 D28 -1.65991 0.00000 -0.00002 -0.00582 -0.00584 -1.66575 D29 1.47656 -0.00004 -0.00003 0.00097 0.00095 1.47751 D30 1.49645 0.00001 -0.00002 -0.00119 -0.00123 1.49522 D31 -2.95608 -0.00007 0.00000 0.01969 0.02048 -2.93560 D32 -2.69175 0.00002 -0.00004 0.01576 0.01496 -2.67679 D33 0.18981 -0.00006 0.00000 0.02098 0.02174 0.21156 D34 0.45413 0.00002 -0.00004 0.01705 0.01623 0.47036 D35 2.04213 -0.00008 0.00002 -0.02047 -0.01988 2.02225 D36 2.29816 0.00004 -0.00002 -0.01866 -0.01925 2.27891 D37 -1.61356 -0.00019 -0.00002 -0.13023 -0.13025 -1.74382 D38 -1.40342 -0.00020 -0.00005 -0.11961 -0.11976 -1.52318 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.274965 0.001800 NO RMS Displacement 0.051977 0.001200 NO Predicted change in Energy=-5.479019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 02:55:46 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742274 -0.190783 0.108864 2 6 0 0.020472 -0.008176 1.297986 3 6 0 0.157914 1.204681 1.999721 4 6 0 1.016315 2.194698 1.485998 5 6 0 1.706689 1.942305 0.290778 6 7 0 1.573762 0.768712 -0.389755 7 1 0 -0.390469 1.373795 2.921621 8 1 0 0.660559 -1.110775 -0.460366 9 1 0 -0.631338 -0.797095 1.658216 10 1 0 1.149956 3.143695 1.994737 11 1 0 2.374495 2.682861 -0.136497 12 47 0 2.665270 0.444457 -2.329079 13 47 0 3.288758 0.297037 -4.938585 14 47 0 5.262612 -0.426161 -3.146535 15 47 0 7.197675 -1.225196 -1.340970 16 47 0 8.012949 -0.834803 -3.911880 17 47 0 9.666882 0.570329 -5.746653 18 47 0 9.183951 -2.009058 -6.214000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402981 0.000000 3 C 2.421598 1.407958 0.000000 4 C 2.768053 2.424811 1.407444 0.000000 5 C 2.348032 2.768063 2.421421 1.403164 0.000000 6 N 1.364046 2.421721 2.811457 2.421287 1.363127 7 H 3.412127 2.171383 1.085920 2.171160 3.412127 8 H 1.084935 2.171920 3.415555 3.852408 3.313593 9 H 2.157526 1.084902 2.178680 3.419831 3.852346 10 H 3.852462 3.419867 2.178061 1.085021 2.157954 11 H 3.313937 3.852383 3.414920 2.171508 1.084874 12 Ag 3.169386 4.511700 5.059969 4.509680 3.166398 13 Ag 5.674441 7.047671 7.665904 7.073922 5.705793 14 Ag 5.575525 6.885384 7.429774 6.808840 5.483551 15 Ag 6.696583 7.743221 8.162276 7.608984 6.545730 16 Ag 8.333298 9.576310 10.040324 9.341727 8.071157 17 Ag 10.701168 11.958882 12.281254 11.392196 10.084521 18 Ag 10.702646 12.016772 12.619931 11.986317 10.669341 6 7 8 9 10 6 N 0.000000 7 H 3.897376 0.000000 8 H 2.090788 4.326151 0.000000 9 H 3.392403 2.523286 2.501156 0.000000 10 H 3.392043 2.522810 4.936350 4.337750 0.000000 11 H 2.090282 4.325594 4.175421 4.936205 2.500804 12 Ag 2.248891 6.145817 3.151143 5.320489 5.317655 13 Ag 4.884213 8.745224 5.379945 7.751261 7.794157 14 Ag 4.757644 8.486441 5.372438 7.613269 7.489358 15 Ag 6.042258 9.083191 6.597154 8.394750 8.172457 16 Ag 7.512640 11.054053 8.126915 10.283535 9.890260 17 Ag 9.707436 13.301686 10.577561 12.757558 11.793615 18 Ag 9.977615 13.659164 10.322762 12.640432 12.588856 11 12 13 14 15 11 H 0.000000 12 Ag 3.146811 0.000000 13 Ag 5.439492 2.687003 0.000000 14 Ag 5.202650 2.858739 2.762346 0.000000 15 Ag 6.323506 4.930192 5.526270 2.764596 0.000000 16 Ag 7.643274 5.721838 4.965196 2.883938 2.725190 17 Ag 9.440103 7.792190 6.434916 5.210682 5.360125 18 Ag 10.262496 7.975308 6.457404 5.224156 5.320352 16 17 18 16 Ag 0.000000 17 Ag 2.841880 0.000000 18 Ag 2.837230 2.665497 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2271762 0.0500288 0.0447017 Leave Link 202 at Fri Jul 18 02:55:57 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1662.1488454634 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 02:56:08 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4214 LenP2D= 17066. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1151 NPtTot= 220180 NUsed= 228310 NTot= 228342 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 02:56:23 2008, MaxMem= 1009254400 cpu: 16.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 02:56:34 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10283.5601967841 Leave Link 401 at Fri Jul 18 02:56:53 2008, MaxMem= 1009254400 cpu: 32.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228309 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850745. IEnd= 436273 IEndB= 436273 NGot=1009254400 MDV= 643618904 LenX= 643618904 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67385604923 DIIS: error= 1.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67385604923 IErMin= 1 ErrMin= 1.47D-03 ErrMax= 1.47D-03 EMaxC= 1.00D-01 BMatC= 3.91D-04 BMatP= 3.91D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.095 Goal= None Shift= 0.000 GapD= 0.095 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.29D-04 MaxDP=1.15D-02 OVMax= 1.13D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.67447688994 Delta-E= -0.000620840705 Rises=F Damp=T DIIS: error= 8.45D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67447688994 IErMin= 2 ErrMin= 8.45D-04 ErrMax= 8.45D-04 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 3.91D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.45D-03 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.57D-04 MaxDP=7.57D-03 DE=-6.21D-04 OVMax= 1.29D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67516240826 Delta-E= -0.000685518321 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67516240826 IErMin= 3 ErrMin= 1.40D-04 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 2.54D-06 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: -0.498D+00 0.926D+00 0.572D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.497D+00 0.924D+00 0.572D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=4.31D-04 DE=-6.86D-04 OVMax= 2.94D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67516484429 Delta-E= -0.000002436032 Rises=F Damp=F DIIS: error= 3.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67516484429 IErMin= 4 ErrMin= 3.77D-05 ErrMax= 3.77D-05 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 2.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-01 0.975D-01 0.232D+00 0.725D+00 Coeff: -0.543D-01 0.975D-01 0.232D+00 0.725D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.18D-06 MaxDP=1.46D-04 DE=-2.44D-06 OVMax= 1.87D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67516505529 Delta-E= -0.000000211002 Rises=F Damp=F DIIS: error= 7.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67516505529 IErMin= 5 ErrMin= 7.08D-06 ErrMax= 7.08D-06 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 2.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-02-0.509D-02 0.743D-01 0.349D+00 0.580D+00 Coeff: 0.182D-02-0.509D-02 0.743D-01 0.349D+00 0.580D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=6.44D-05 DE=-2.11D-07 OVMax= 8.84D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67516508207 Delta-E= -0.000000026781 Rises=F Damp=F DIIS: error= 3.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67516508207 IErMin= 6 ErrMin= 3.95D-06 ErrMax= 3.95D-06 EMaxC= 1.00D-01 BMatC= 3.72D-09 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.754D-02-0.146D-01 0.113D-01 0.101D+00 0.336D+00 0.559D+00 Coeff: 0.754D-02-0.146D-01 0.113D-01 0.101D+00 0.336D+00 0.559D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.74D-07 MaxDP=1.32D-05 DE=-2.68D-08 OVMax= 2.12D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67516508613 Delta-E= -0.000000004054 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67516508613 IErMin= 7 ErrMin= 1.98D-06 ErrMax= 1.98D-06 EMaxC= 1.00D-01 BMatC= 4.39D-10 BMatP= 3.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-02-0.828D-02 0.282D-03 0.283D-01 0.149D+00 0.329D+00 Coeff-Com: 0.497D+00 Coeff: 0.435D-02-0.828D-02 0.282D-03 0.283D-01 0.149D+00 0.329D+00 Coeff: 0.497D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=6.66D-06 DE=-4.05D-09 OVMax= 7.50D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67516508659 Delta-E= -0.000000000462 Rises=F Damp=F DIIS: error= 7.67D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67516508659 IErMin= 8 ErrMin= 7.67D-07 ErrMax= 7.67D-07 EMaxC= 1.00D-01 BMatC= 6.97D-11 BMatP= 4.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-02-0.299D-02-0.161D-02 0.140D-02 0.414D-01 0.120D+00 Coeff-Com: 0.314D+00 0.526D+00 Coeff: 0.159D-02-0.299D-02-0.161D-02 0.140D-02 0.414D-01 0.120D+00 Coeff: 0.314D+00 0.526D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=2.10D-06 DE=-4.62D-10 OVMax= 4.02D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67516508669 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67516508669 IErMin= 9 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 6.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-03-0.770D-03-0.889D-03-0.186D-02 0.761D-02 0.329D-01 Coeff-Com: 0.113D+00 0.268D+00 0.582D+00 Coeff: 0.414D-03-0.770D-03-0.889D-03-0.186D-02 0.761D-02 0.329D-01 Coeff: 0.113D+00 0.268D+00 0.582D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=5.10D-07 DE=-9.64D-11 OVMax= 1.21D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67516508667 Delta-E= 0.000000000014 Rises=F Damp=F DIIS: error= 7.23D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.67516508669 IErMin=10 ErrMin= 7.23D-08 ErrMax= 7.23D-08 EMaxC= 1.00D-01 BMatC= 4.66D-13 BMatP= 4.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-04-0.544D-04-0.287D-03-0.114D-02-0.973D-03 0.335D-02 Coeff-Com: 0.252D-01 0.821D-01 0.299D+00 0.593D+00 Coeff: 0.318D-04-0.544D-04-0.287D-03-0.114D-02-0.973D-03 0.335D-02 Coeff: 0.252D-01 0.821D-01 0.299D+00 0.593D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.37D-09 MaxDP=1.75D-07 DE= 1.41D-11 OVMax= 3.75D-07 SCF Done: E(RB+HF-LYP) = -1268.67516509 A.U. after 10 cycles Convg = 0.5365D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246963718183D+02 PE=-6.074389025874D+03 EE= 2.518868643506D+03 Leave Link 502 at Fri Jul 18 02:58:42 2008, MaxMem= 1009254400 cpu: 390.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4214 LenP2D= 17066. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 02:59:00 2008, MaxMem= 1009254400 cpu: 28.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 02:59:11 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 03:00:06 2008, MaxMem= 1009254400 cpu: 178.4 (Enter /share/apps//g03/l716.exe) Dipole = 9.70037884D+00 1.15773798D-02-5.08614840D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387795 0.000243173 -0.000264563 2 6 0.000011815 0.000210094 0.000103562 3 6 -0.000028075 -0.000285135 -0.000120171 4 6 0.000025474 0.000092551 0.000046886 5 6 -0.000007902 0.000124154 0.000096519 6 7 -0.000332344 -0.000320396 0.000033755 7 1 -0.000034536 0.000011941 0.000061689 8 1 -0.000046711 -0.000019237 0.000016901 9 1 -0.000059313 -0.000070581 0.000031838 10 1 0.000026159 0.000037519 -0.000013276 11 1 0.000055082 0.000074879 -0.000029103 12 47 -0.000054438 -0.000093898 0.000275697 13 47 0.000100807 -0.000135751 -0.000268670 14 47 -0.000010786 0.000238762 0.000371778 15 47 -0.000036944 -0.000043182 -0.000444946 16 47 -0.000109572 -0.000002866 0.000259816 17 47 0.000027523 -0.000117949 -0.000014604 18 47 0.000085967 0.000055921 -0.000143108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444946 RMS 0.000162233 Leave Link 716 at Fri Jul 18 03:00:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000464200 RMS 0.000107385 Search for a local minimum. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 21 20 22 23 Trust test= 2.22D-01 RLast= 2.02D-01 DXMaxT set to 1.01D-01 Eigenvalues --- -0.19237 0.00070 0.00148 0.00226 0.00235 Eigenvalues --- 0.00321 0.00708 0.01365 0.01645 0.01977 Eigenvalues --- 0.02006 0.02021 0.02056 0.02079 0.02108 Eigenvalues --- 0.02159 0.02234 0.03495 0.04014 0.05903 Eigenvalues --- 0.08041 0.08487 0.09124 0.09722 0.10034 Eigenvalues --- 0.15436 0.16000 0.16000 0.16006 0.16071 Eigenvalues --- 0.16210 0.21994 0.22028 0.23469 0.23670 Eigenvalues --- 0.24821 0.29336 0.35409 0.35546 0.35667 Eigenvalues --- 0.35830 0.37631 0.41785 0.43162 0.44130 Eigenvalues --- 0.47505 0.51082 0.561961000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.92368643D-01. Quartic linear search produced a step of -0.33153. Maximum step size ( 0.101) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.04263221 RMS(Int)= 0.00145039 Iteration 2 RMS(Cart)= 0.00191093 RMS(Int)= 0.00045238 Iteration 3 RMS(Cart)= 0.00001760 RMS(Int)= 0.00045236 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00045236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65125 0.00008 -0.00006 -0.00070 -0.00076 2.65049 R2 2.57767 -0.00039 0.00008 -0.00083 -0.00076 2.57692 R3 2.05023 0.00001 0.00000 0.00011 0.00011 2.05034 R4 2.66065 -0.00016 0.00004 0.00061 0.00065 2.66131 R5 2.05017 0.00010 -0.00007 0.00145 0.00138 2.05155 R6 2.65968 0.00013 0.00000 0.00072 0.00072 2.66040 R7 2.05209 0.00007 -0.00007 0.00077 0.00071 2.05280 R8 2.65160 0.00003 -0.00012 0.00078 0.00066 2.65226 R9 2.05039 0.00003 -0.00003 0.00069 0.00066 2.05105 R10 2.57594 0.00022 -0.00003 0.00074 0.00071 2.57664 R11 2.05012 0.00010 -0.00008 0.00133 0.00126 2.05137 R12 4.24979 -0.00003 0.00004 0.00323 0.00327 4.25306 R13 5.07770 0.00008 -0.00009 -0.00133 -0.00151 5.07619 R14 5.40223 0.00017 0.00011 0.00261 0.00295 5.40518 R15 9.31671 -0.00010 -0.00144 0.01785 0.01623 9.33294 R16 5.22008 0.00001 -0.00006 -0.00522 -0.00525 5.21483 R17 5.22433 -0.00009 0.00008 0.02640 0.02664 5.25097 R18 5.14986 -0.00013 -0.00072 0.00565 0.00624 5.15610 R19 10.12917 0.00000 -0.02095 0.01585 -0.00646 10.12270 R20 5.37037 0.00014 -0.00056 -0.00800 -0.00725 5.36312 R21 5.03706 -0.00005 0.00113 0.00757 0.00871 5.04577 A1 2.13162 0.00003 -0.00004 -0.00045 -0.00049 2.13112 A2 2.11333 -0.00007 -0.00004 -0.00010 -0.00014 2.11320 A3 2.03823 0.00003 0.00008 0.00055 0.00063 2.03887 A4 2.07640 0.00003 -0.00003 0.00076 0.00073 2.07712 A5 2.08964 -0.00001 0.00000 -0.00037 -0.00037 2.08927 A6 2.11715 -0.00001 0.00003 -0.00039 -0.00036 2.11678 A7 2.07551 0.00001 0.00004 -0.00002 0.00002 2.07553 A8 2.10364 -0.00001 -0.00002 -0.00011 -0.00013 2.10350 A9 2.10403 -0.00001 -0.00001 0.00013 0.00012 2.10415 A10 2.07655 -0.00007 0.00000 -0.00100 -0.00100 2.07555 A11 2.11672 0.00007 0.00004 0.00112 0.00117 2.11789 A12 2.08991 0.00000 -0.00004 -0.00012 -0.00017 2.08974 A13 2.13192 -0.00005 -0.00002 0.00031 0.00030 2.13222 A14 2.11246 0.00002 -0.00002 -0.00025 -0.00027 2.11219 A15 2.03880 0.00004 0.00004 -0.00007 -0.00003 2.03877 A16 2.07437 0.00005 0.00005 0.00040 0.00045 2.07482 A17 2.10559 -0.00014 0.00028 -0.00146 -0.00117 2.10442 A18 2.10288 0.00009 -0.00034 0.00108 0.00074 2.10362 A19 2.85076 -0.00009 -0.00137 -0.00256 -0.00394 2.84682 A20 2.39128 0.00012 0.00138 0.00389 0.00530 2.39657 A21 1.89884 0.00010 0.00109 0.00138 0.00244 1.90128 A22 1.53353 -0.00001 0.00028 0.00117 0.00149 1.53502 A23 3.11039 -0.00026 -0.00071 -0.01094 -0.01155 3.09884 A24 1.60824 0.00008 0.00089 0.06170 0.06315 1.67139 A25 1.71663 0.00025 0.01328 0.00841 0.02108 1.73771 A26 1.10612 0.00001 -0.00014 0.05925 0.05985 1.16597 A27 1.25435 0.00015 0.01143 0.00718 0.01788 1.27223 A28 1.30414 0.00038 0.00712 0.02257 0.02760 1.33174 A29 1.08070 0.00046 0.00033 -0.00370 -0.00126 1.07944 D1 0.00041 -0.00001 -0.00011 0.00148 0.00137 0.00178 D2 3.13979 0.00000 -0.00014 0.00027 0.00012 3.13991 D3 -3.13932 0.00000 0.00005 -0.00053 -0.00047 -3.13979 D4 0.00006 0.00001 0.00002 -0.00174 -0.00172 -0.00166 D5 0.00021 0.00000 0.00009 -0.00055 -0.00047 -0.00025 D6 -3.11323 0.00000 0.00021 -0.00151 -0.00130 -3.11453 D7 3.14002 -0.00001 -0.00007 0.00137 0.00130 3.14132 D8 0.02657 -0.00001 0.00006 0.00041 0.00047 0.02704 D9 -0.00100 0.00001 0.00010 -0.00074 -0.00064 -0.00164 D10 3.13929 0.00000 -0.00007 -0.00150 -0.00157 3.13772 D11 -3.14034 0.00001 0.00013 0.00050 0.00063 -3.13972 D12 -0.00005 0.00000 -0.00004 -0.00027 -0.00031 -0.00036 D13 0.00099 -0.00001 -0.00007 -0.00084 -0.00091 0.00008 D14 3.14028 -0.00001 -0.00010 -0.00049 -0.00059 3.13969 D15 -3.13931 0.00000 0.00010 -0.00007 0.00003 -3.13928 D16 -0.00001 0.00000 0.00007 0.00027 0.00034 0.00033 D17 -0.00038 0.00000 0.00005 0.00182 0.00187 0.00149 D18 3.13850 0.00000 -0.00004 -0.00019 -0.00023 3.13828 D19 -3.13971 0.00001 0.00008 0.00148 0.00156 -3.13815 D20 -0.00083 0.00000 -0.00001 -0.00053 -0.00054 -0.00136 D21 -0.00023 0.00000 -0.00006 -0.00113 -0.00118 -0.00141 D22 3.11326 0.00000 -0.00017 -0.00021 -0.00039 3.11288 D23 -3.13922 0.00000 0.00002 0.00081 0.00083 -3.13839 D24 -0.02573 0.00001 -0.00009 0.00172 0.00163 -0.02410 D25 1.44723 0.00001 0.00182 -0.00118 0.00064 1.44787 D26 -1.69269 -0.00005 -0.00044 -0.00581 -0.00623 -1.69892 D27 -1.67498 0.00011 0.00028 0.00128 0.00155 -1.67343 D28 -1.66575 0.00000 0.00194 -0.00214 -0.00020 -1.66595 D29 1.47751 -0.00006 -0.00032 -0.00677 -0.00707 1.47044 D30 1.49522 0.00010 0.00041 0.00032 0.00071 1.49593 D31 -2.93560 0.00003 -0.00679 -0.00949 -0.01593 -2.95153 D32 -2.67679 -0.00002 -0.00496 0.00624 0.00092 -2.67587 D33 0.21156 0.00006 -0.00721 -0.00874 -0.01559 0.19597 D34 0.47036 0.00001 -0.00538 0.00699 0.00126 0.47162 D35 2.02225 0.00002 0.00659 -0.01205 -0.00461 2.01764 D36 2.27891 -0.00006 0.00638 0.01066 0.01618 2.29509 D37 -1.74382 0.00006 0.04318 0.00055 0.04384 -1.69998 D38 -1.52318 -0.00006 0.03970 -0.00168 0.03813 -1.48505 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.249035 0.001800 NO RMS Displacement 0.042640 0.001200 NO Predicted change in Energy=-9.988783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 03:00:28 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734756 -0.190401 0.119793 2 6 0 0.016246 -0.009174 1.310645 3 6 0 0.147713 1.206476 2.009379 4 6 0 0.998435 2.201168 1.490895 5 6 0 1.687609 1.948787 0.294567 6 7 0 1.559038 0.772559 -0.382995 7 1 0 -0.400147 1.374400 2.932248 8 1 0 0.657205 -1.112772 -0.446273 9 1 0 -0.630380 -0.801584 1.674736 10 1 0 1.127678 3.153076 1.996065 11 1 0 2.349815 2.692738 -0.137191 12 47 0 2.647778 0.447391 -2.325726 13 47 0 3.255089 0.298300 -4.938127 14 47 0 5.248748 -0.399158 -3.162152 15 47 0 7.199816 -1.204256 -1.354867 16 47 0 8.144733 -0.914286 -3.898035 17 47 0 9.736649 0.552388 -5.733561 18 47 0 9.177946 -1.995130 -6.305800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402579 0.000000 3 C 2.422070 1.408304 0.000000 4 C 2.769305 2.425448 1.407823 0.000000 5 C 2.348319 2.767577 2.421340 1.403516 0.000000 6 N 1.363646 2.420688 2.811330 2.422119 1.363500 7 H 3.412698 2.171925 1.086294 2.171883 3.412624 8 H 1.084994 2.171524 3.415951 3.853733 3.314170 9 H 2.157542 1.085634 2.179385 3.421017 3.852594 10 H 3.854040 3.421243 2.179394 1.085370 2.158455 11 H 3.314657 3.852545 3.415551 2.172218 1.085539 12 Ag 3.169699 4.511829 5.061588 4.512500 3.168919 13 Ag 5.672165 7.044983 7.664751 7.074299 5.706328 14 Ag 5.584879 6.894714 7.439312 6.817456 5.490307 15 Ag 6.708168 7.754795 8.176915 7.625772 6.561001 16 Ag 8.460184 9.696488 10.165998 9.477141 8.213985 17 Ag 10.763251 12.017588 12.342150 11.457208 10.152601 18 Ag 10.762563 12.078535 12.686119 12.054119 10.734267 6 7 8 9 10 6 N 0.000000 7 H 3.897621 0.000000 8 H 2.090881 4.326478 0.000000 9 H 3.392010 2.523737 2.500678 0.000000 10 H 3.393060 2.524752 4.937997 4.339741 0.000000 11 H 2.091133 4.326865 4.176407 4.937097 2.501261 12 Ag 2.250620 6.147802 3.151006 5.320710 5.320649 13 Ag 4.883722 8.744228 5.377442 7.748327 7.794782 14 Ag 4.765564 8.496896 5.382148 7.623751 7.497252 15 Ag 6.055634 9.098805 6.606033 8.405510 8.190601 16 Ag 7.653256 11.176127 8.247251 10.395725 10.026112 17 Ag 9.774986 13.361384 10.637880 12.813719 11.858545 18 Ag 10.039297 13.727168 10.378616 12.701054 12.658271 11 12 13 14 15 11 H 0.000000 12 Ag 3.149611 0.000000 13 Ag 5.440758 2.686205 0.000000 14 Ag 5.207114 2.860298 2.759568 0.000000 15 Ag 6.339701 4.938780 5.536993 2.778691 0.000000 16 Ag 7.793308 5.877316 5.144004 3.032096 2.728490 17 Ag 9.511350 7.866159 6.535129 5.259167 5.356704 18 Ag 10.327209 8.028076 6.496968 5.279038 5.389826 16 17 18 16 Ag 0.000000 17 Ag 2.838042 0.000000 18 Ag 2.834270 2.670104 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2251348 0.0491658 0.0439204 Leave Link 202 at Fri Jul 18 03:00:39 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1652.5729707700 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 03:00:50 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4206 LenP2D= 17009. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1151 NPtTot= 220180 NUsed= 228310 NTot= 228342 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 03:01:05 2008, MaxMem= 1009254400 cpu: 17.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 03:01:16 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10296.5663586557 Leave Link 401 at Fri Jul 18 03:01:35 2008, MaxMem= 1009254400 cpu: 31.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228309 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850745. IEnd= 436273 IEndB= 436273 NGot=1009254400 MDV= 643618904 LenX= 643618904 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67347333887 DIIS: error= 1.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67347333887 IErMin= 1 ErrMin= 1.27D-03 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 3.73D-04 BMatP= 3.73D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 GapD= 0.097 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.39D-04 MaxDP=1.25D-02 OVMax= 8.50D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67395926195 Delta-E= -0.000485923082 Rises=F Damp=T DIIS: error= 6.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67395926195 IErMin= 2 ErrMin= 6.53D-04 ErrMax= 6.53D-04 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 3.73D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.53D-03 Coeff-Com: -0.989D+00 0.199D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.983D+00 0.198D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.96D-04 MaxDP=6.44D-03 DE=-4.86D-04 OVMax= 6.36D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67446284995 Delta-E= -0.000503588003 Rises=F Damp=F DIIS: error= 3.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67446284995 IErMin= 3 ErrMin= 3.30D-04 ErrMax= 3.30D-04 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03 Coeff-Com: -0.595D+00 0.114D+01 0.459D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.593D+00 0.113D+01 0.461D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.59D-05 MaxDP=1.92D-03 DE=-5.04D-04 OVMax= 3.56D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67449387766 Delta-E= -0.000031027706 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67449387766 IErMin= 4 ErrMin= 5.13D-05 ErrMax= 5.13D-05 EMaxC= 1.00D-01 BMatC= 7.48D-07 BMatP= 2.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D+00 0.432D+00 0.222D+00 0.575D+00 Coeff: -0.229D+00 0.432D+00 0.222D+00 0.575D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.54D-06 MaxDP=1.90D-04 DE=-3.10D-05 OVMax= 4.04D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67449476825 Delta-E= -0.000000890594 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67449476825 IErMin= 5 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 5.19D-08 BMatP= 7.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.325D-01 0.374D-01 0.227D+00 0.721D+00 Coeff: -0.183D-01 0.325D-01 0.374D-01 0.227D+00 0.721D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=5.12D-05 DE=-8.91D-07 OVMax= 1.02D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.67449481511 Delta-E= -0.000000046862 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67449481511 IErMin= 6 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 5.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-01-0.270D-01 0.214D-03 0.858D-01 0.473D+00 0.454D+00 Coeff: 0.136D-01-0.270D-01 0.214D-03 0.858D-01 0.473D+00 0.454D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=3.70D-05 DE=-4.69D-08 OVMax= 5.50D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67449484032 Delta-E= -0.000000025205 Rises=F Damp=F DIIS: error= 3.71D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67449484032 IErMin= 7 ErrMin= 3.71D-06 ErrMax= 3.71D-06 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D-02-0.192D-01-0.392D-02 0.257D-01 0.198D+00 0.264D+00 Coeff-Com: 0.525D+00 Coeff: 0.987D-02-0.192D-01-0.392D-02 0.257D-01 0.198D+00 0.264D+00 Coeff: 0.525D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=1.13D-05 DE=-2.52D-08 OVMax= 1.18D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.67449484191 Delta-E= -0.000000001598 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67449484191 IErMin= 8 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-02-0.843D-02-0.234D-02 0.628D-02 0.650D-01 0.105D+00 Coeff-Com: 0.307D+00 0.523D+00 Coeff: 0.436D-02-0.843D-02-0.234D-02 0.628D-02 0.650D-01 0.105D+00 Coeff: 0.307D+00 0.523D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=9.88D-08 MaxDP=3.31D-06 DE=-1.60D-09 OVMax= 5.31D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67449484210 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 4.57D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67449484210 IErMin= 9 ErrMin= 4.57D-07 ErrMax= 4.57D-07 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.874D-03-0.167D-02-0.631D-03-0.141D-03 0.651D-02 0.165D-01 Coeff-Com: 0.840D-01 0.263D+00 0.631D+00 Coeff: 0.874D-03-0.167D-02-0.631D-03-0.141D-03 0.651D-02 0.165D-01 Coeff: 0.840D-01 0.263D+00 0.631D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=8.05D-07 DE=-1.87D-10 OVMax= 2.18D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67449484212 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67449484212 IErMin=10 ErrMin= 1.72D-07 ErrMax= 1.72D-07 EMaxC= 1.00D-01 BMatC= 2.45D-12 BMatP= 1.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-04 0.140D-03-0.537D-04-0.901D-03-0.462D-02-0.458D-02 Coeff-Com: 0.633D-02 0.798D-01 0.364D+00 0.560D+00 Coeff: -0.667D-04 0.140D-03-0.537D-04-0.901D-03-0.462D-02-0.458D-02 Coeff: 0.633D-02 0.798D-01 0.364D+00 0.560D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=4.54D-07 DE=-2.27D-11 OVMax= 7.86D-07 Cycle 11 Pass 1 IDiag 1: E= -1268.67449484213 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.77D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.67449484213 IErMin=11 ErrMin= 2.77D-08 ErrMax= 2.77D-08 EMaxC= 1.00D-01 BMatC= 1.11D-13 BMatP= 2.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.885D-04 0.175D-03 0.198D-04-0.374D-03-0.251D-02-0.318D-02 Coeff-Com: -0.286D-02 0.201D-01 0.128D+00 0.259D+00 0.602D+00 Coeff: -0.885D-04 0.175D-03 0.198D-04-0.374D-03-0.251D-02-0.318D-02 Coeff: -0.286D-02 0.201D-01 0.128D+00 0.259D+00 0.602D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.47D-09 MaxDP=8.07D-08 DE=-6.37D-12 OVMax= 2.15D-07 SCF Done: E(RB+HF-LYP) = -1268.67449484 A.U. after 11 cycles Convg = 0.3472D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246952631140D+02 PE=-6.055315719532D+03 EE= 2.509372990806D+03 Leave Link 502 at Fri Jul 18 03:03:30 2008, MaxMem= 1009254400 cpu: 414.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4206 LenP2D= 17009. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 03:03:48 2008, MaxMem= 1009254400 cpu: 28.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 03:03:59 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 03:04:54 2008, MaxMem= 1009254400 cpu: 177.7 (Enter /share/apps//g03/l716.exe) Dipole = 9.67062119D+00 4.61838898D-02-5.17492552D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494331 0.000072078 -0.000187028 2 6 -0.000612947 0.000063254 0.000702033 3 6 -0.000062775 -0.000185801 -0.000147506 4 6 0.000098784 -0.000205930 -0.000083609 5 6 -0.000019083 0.000349676 -0.000164710 6 7 0.000083115 0.000114006 -0.000244527 7 1 0.000123648 -0.000042006 -0.000142363 8 1 -0.000068631 0.000055758 -0.000015101 9 1 0.000252522 0.000303953 -0.000090349 10 1 -0.000034013 -0.000222745 -0.000068545 11 1 -0.000183161 -0.000285605 0.000159345 12 47 0.000152074 -0.000078488 0.000748462 13 47 0.000204636 -0.000112909 -0.000545247 14 47 0.003823793 -0.000785320 0.000354250 15 47 -0.000425760 0.000253498 -0.001668481 16 47 -0.004221585 0.000993645 0.001488985 17 47 0.000057719 -0.000571952 -0.000055682 18 47 0.000337332 0.000284889 -0.000039927 ------------------------------------------------------------------- Cartesian Forces: Max 0.004221585 RMS 0.000890300 Leave Link 716 at Fri Jul 18 03:05:05 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008780744 RMS 0.001453172 Search for a local minimum. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 21 20 22 24 23 Trust test=-6.71D-01 RLast= 1.22D-01 DXMaxT set to 5.05D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.98683. Iteration 1 RMS(Cart)= 0.04109696 RMS(Int)= 0.00144510 Iteration 2 RMS(Cart)= 0.00213795 RMS(Int)= 0.00000915 Iteration 3 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65049 0.00041 0.00075 0.00000 0.00075 2.65124 R2 2.57692 -0.00006 0.00075 0.00000 0.00075 2.57766 R3 2.05034 -0.00003 -0.00011 0.00000 -0.00011 2.05023 R4 2.66131 -0.00053 -0.00065 0.00000 -0.00065 2.66066 R5 2.05155 -0.00040 -0.00136 0.00000 -0.00136 2.05019 R6 2.66040 -0.00016 -0.00071 0.00000 -0.00071 2.65969 R7 2.05280 -0.00019 -0.00070 0.00000 -0.00070 2.05210 R8 2.65226 -0.00020 -0.00066 0.00000 -0.00066 2.65161 R9 2.05105 -0.00023 -0.00065 0.00000 -0.00065 2.05040 R10 2.57664 -0.00022 -0.00070 0.00000 -0.00070 2.57595 R11 2.05137 -0.00037 -0.00124 0.00000 -0.00124 2.05013 R12 4.25306 -0.00029 -0.00322 0.00000 -0.00322 4.24983 R13 5.07619 0.00051 0.00149 0.00000 0.00149 5.07768 R14 5.40518 0.00117 -0.00291 0.00000 -0.00291 5.40227 R15 9.33294 -0.00140 -0.01602 0.00000 -0.01601 9.31693 R16 5.21483 0.00001 0.00518 0.00000 0.00518 5.22001 R17 5.25097 -0.00254 -0.02628 0.00000 -0.02629 5.22468 R18 5.15610 -0.00119 -0.00615 0.00000 -0.00617 5.14993 R19 10.12270 -0.00148 0.00638 0.00000 0.00640 10.12910 R20 5.36312 0.00160 0.00716 0.00000 0.00714 5.37026 R21 5.04577 -0.00034 -0.00859 0.00000 -0.00859 5.03717 A1 2.13112 0.00009 0.00049 0.00000 0.00049 2.13161 A2 2.11320 -0.00006 0.00013 0.00000 0.00013 2.11333 A3 2.03887 -0.00003 -0.00062 0.00000 -0.00062 2.03824 A4 2.07712 -0.00017 -0.00072 0.00000 -0.00072 2.07640 A5 2.08927 0.00012 0.00036 0.00000 0.00036 2.08964 A6 2.11678 0.00005 0.00036 0.00000 0.00036 2.11714 A7 2.07553 0.00002 -0.00002 0.00000 -0.00002 2.07551 A8 2.10350 -0.00001 0.00013 0.00000 0.00013 2.10364 A9 2.10415 -0.00001 -0.00011 0.00000 -0.00011 2.10404 A10 2.07555 0.00023 0.00098 0.00000 0.00098 2.07653 A11 2.11789 -0.00015 -0.00115 0.00000 -0.00115 2.11674 A12 2.08974 -0.00007 0.00017 0.00000 0.00017 2.08991 A13 2.13222 -0.00009 -0.00029 0.00000 -0.00029 2.13193 A14 2.11219 0.00006 0.00026 0.00000 0.00026 2.11245 A15 2.03877 0.00002 0.00003 0.00000 0.00003 2.03880 A16 2.07482 -0.00009 -0.00044 0.00000 -0.00044 2.07438 A17 2.10442 0.00001 0.00116 0.00000 0.00116 2.10557 A18 2.10362 0.00008 -0.00073 0.00000 -0.00073 2.10289 A19 2.84682 0.00003 0.00389 0.00000 0.00389 2.85071 A20 2.39657 0.00016 -0.00523 0.00000 -0.00523 2.39135 A21 1.90128 0.00032 -0.00241 0.00000 -0.00241 1.89887 A22 1.53502 -0.00035 -0.00147 0.00000 -0.00147 1.53355 A23 3.09884 -0.00038 0.01140 0.00000 0.01140 3.11024 A24 1.67139 -0.00862 -0.06232 0.00000 -0.06233 1.60906 A25 1.73771 0.00143 -0.02080 0.00000 -0.02079 1.71692 A26 1.16597 -0.00878 -0.05907 0.00000 -0.05908 1.10689 A27 1.27223 0.00091 -0.01764 0.00000 -0.01763 1.25460 A28 1.33174 -0.00104 -0.02723 0.00000 -0.02721 1.30453 A29 1.07944 0.00211 0.00125 0.00000 0.00122 1.08066 D1 0.00178 -0.00005 -0.00135 0.00000 -0.00135 0.00043 D2 3.13991 -0.00001 -0.00012 0.00000 -0.00012 3.13979 D3 -3.13979 0.00001 0.00047 0.00000 0.00047 -3.13933 D4 -0.00166 0.00005 0.00169 0.00000 0.00169 0.00004 D5 -0.00025 0.00002 0.00046 0.00000 0.00046 0.00021 D6 -3.11453 0.00002 0.00128 0.00000 0.00128 -3.11325 D7 3.14132 -0.00004 -0.00128 0.00000 -0.00128 3.14003 D8 0.02704 -0.00005 -0.00046 0.00000 -0.00046 0.02658 D9 -0.00164 0.00003 0.00063 0.00000 0.00063 -0.00101 D10 3.13772 0.00005 0.00155 0.00000 0.00155 3.13927 D11 -3.13972 -0.00002 -0.00062 0.00000 -0.00062 -3.14034 D12 -0.00036 0.00001 0.00030 0.00000 0.00030 -0.00005 D13 0.00008 0.00003 0.00089 0.00000 0.00089 0.00098 D14 3.13969 0.00001 0.00058 0.00000 0.00058 3.14027 D15 -3.13928 0.00001 -0.00003 0.00000 -0.00003 -3.13931 D16 0.00033 -0.00001 -0.00034 0.00000 -0.00034 -0.00001 D17 0.00149 -0.00006 -0.00185 0.00000 -0.00185 -0.00035 D18 3.13828 0.00001 0.00022 0.00000 0.00022 3.13850 D19 -3.13815 -0.00005 -0.00154 0.00000 -0.00154 -3.13969 D20 -0.00136 0.00002 0.00053 0.00000 0.00053 -0.00083 D21 -0.00141 0.00004 0.00117 0.00000 0.00117 -0.00024 D22 3.11288 0.00004 0.00038 0.00000 0.00038 3.11326 D23 -3.13839 -0.00003 -0.00082 0.00000 -0.00082 -3.13921 D24 -0.02410 -0.00003 -0.00161 0.00000 -0.00161 -0.02571 D25 1.44787 0.00001 -0.00063 0.00000 -0.00063 1.44724 D26 -1.69892 -0.00010 0.00615 0.00000 0.00615 -1.69277 D27 -1.67343 0.00013 -0.00153 0.00000 -0.00153 -1.67496 D28 -1.66595 0.00001 0.00020 0.00000 0.00020 -1.66576 D29 1.47044 -0.00011 0.00697 0.00000 0.00697 1.47742 D30 1.49593 0.00012 -0.00070 0.00000 -0.00070 1.49523 D31 -2.95153 0.00081 0.01572 0.00000 0.01571 -2.93582 D32 -2.67587 -0.00100 -0.00091 0.00000 -0.00090 -2.67677 D33 0.19597 0.00084 0.01539 0.00000 0.01538 0.21134 D34 0.47162 -0.00097 -0.00124 0.00000 -0.00123 0.47039 D35 2.01764 0.00145 0.00455 0.00000 0.00454 2.02218 D36 2.29509 -0.00147 -0.01597 0.00000 -0.01596 2.27913 D37 -1.69998 -0.00010 -0.04326 0.00000 -0.04326 -1.74324 D38 -1.48505 -0.00071 -0.03763 0.00000 -0.03763 -1.52268 Item Value Threshold Converged? Maximum Force 0.008781 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.245819 0.001800 NO RMS Displacement 0.042074 0.001200 NO Predicted change in Energy=-5.942472D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 03:05:16 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742170 -0.190778 0.109017 2 6 0 0.020412 -0.008189 1.298163 3 6 0 0.157774 1.204707 1.999856 4 6 0 1.016072 2.194787 1.486067 5 6 0 1.706429 1.942393 0.290831 6 7 0 1.573560 0.768763 -0.389659 7 1 0 -0.390601 1.373807 2.921769 8 1 0 0.660510 -1.110803 -0.460169 9 1 0 -0.631328 -0.797153 1.658446 10 1 0 1.149655 3.143824 1.994756 11 1 0 2.374160 2.682994 -0.136505 12 47 0 2.665030 0.444494 -2.329030 13 47 0 3.288301 0.297049 -4.938575 14 47 0 5.262421 -0.425802 -3.146735 15 47 0 7.197699 -1.224914 -1.341152 16 47 0 8.014651 -0.835854 -3.911768 17 47 0 9.667865 0.570102 -5.746463 18 47 0 9.183945 -2.008902 -6.215248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402976 0.000000 3 C 2.421604 1.407962 0.000000 4 C 2.768069 2.424819 1.407449 0.000000 5 C 2.348035 2.768057 2.421420 1.403169 0.000000 6 N 1.364041 2.421708 2.811455 2.421298 1.363132 7 H 3.412135 2.171391 1.085925 2.171169 3.412134 8 H 1.084936 2.171915 3.415560 3.852425 3.313601 9 H 2.157526 1.084912 2.178690 3.419846 3.852349 10 H 3.852483 3.419885 2.178079 1.085026 2.157961 11 H 3.313946 3.852385 3.414928 2.171518 1.084883 12 Ag 3.169390 4.511702 5.059991 4.509717 3.166431 13 Ag 5.674412 7.047636 7.665890 7.073928 5.705801 14 Ag 5.575646 6.885505 7.429898 6.808952 5.483638 15 Ag 6.696738 7.743376 8.162472 7.609207 6.545934 16 Ag 8.334976 9.577905 10.041997 9.343527 8.073051 17 Ag 10.702038 11.959705 12.282101 11.393095 10.085463 18 Ag 10.703527 12.017677 12.620895 11.987302 10.670288 6 7 8 9 10 6 N 0.000000 7 H 3.897379 0.000000 8 H 2.090789 4.326155 0.000000 9 H 3.392398 2.523292 2.501150 0.000000 10 H 3.392057 2.522836 4.936372 4.337777 0.000000 11 H 2.090294 4.325611 4.175434 4.936217 2.500810 12 Ag 2.248914 6.145843 3.151141 5.320492 5.317694 13 Ag 4.884208 8.745212 5.379912 7.751224 7.794166 14 Ag 4.757746 8.486577 5.372565 7.613406 7.489460 15 Ag 6.042436 9.083400 6.597272 8.394894 8.172699 16 Ag 7.514499 11.055681 8.128501 10.285025 9.892069 17 Ag 9.708377 13.302515 10.578412 12.758348 11.794508 18 Ag 9.978521 13.660151 10.323588 12.641321 12.589860 11 12 13 14 15 11 H 0.000000 12 Ag 3.146848 0.000000 13 Ag 5.439510 2.686994 0.000000 14 Ag 5.202706 2.858758 2.762309 0.000000 15 Ag 6.323721 4.930306 5.526411 2.764781 0.000000 16 Ag 7.645262 5.723879 4.967513 2.885860 2.725223 17 Ag 9.441084 7.793223 6.436309 5.211367 5.360090 18 Ag 10.263439 7.976096 6.458012 5.224972 5.321336 16 17 18 16 Ag 0.000000 17 Ag 2.841819 0.000000 18 Ag 2.837131 2.665558 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2271524 0.0500166 0.0446909 Leave Link 202 at Fri Jul 18 03:05:27 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1662.0187847685 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 03:05:38 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4214 LenP2D= 17062. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1151 NPtTot= 220180 NUsed= 228310 NTot= 228342 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 03:05:53 2008, MaxMem= 1009254400 cpu: 16.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 03:06:03 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10283.7367399586 Leave Link 401 at Fri Jul 18 03:06:22 2008, MaxMem= 1009254400 cpu: 32.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228309 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850745. IEnd= 436273 IEndB= 436273 NGot=1009254400 MDV= 643618904 LenX= 643618904 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67420578111 DIIS: error= 1.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67420578111 IErMin= 1 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D-01 BMatC= 3.47D-04 BMatP= 3.47D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 GapD= 0.096 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.31D-04 MaxDP=1.23D-02 OVMax= 8.46D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67466247127 Delta-E= -0.000456690153 Rises=F Damp=T DIIS: error= 6.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67466247127 IErMin= 2 ErrMin= 6.24D-04 ErrMax= 6.24D-04 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 3.47D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.24D-03 Coeff-Com: -0.945D+00 0.195D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.939D+00 0.194D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.91D-04 MaxDP=6.50D-03 DE=-4.57D-04 OVMax= 6.17D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67513137312 Delta-E= -0.000468901856 Rises=F Damp=F DIIS: error= 2.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67513137312 IErMin= 3 ErrMin= 2.86D-04 ErrMax= 2.86D-04 EMaxC= 1.00D-01 BMatC= 2.19D-05 BMatP= 9.51D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: -0.568D+00 0.108D+01 0.484D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.566D+00 0.108D+01 0.485D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.83D-05 MaxDP=2.00D-03 DE=-4.69D-04 OVMax= 3.52D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67516381307 Delta-E= -0.000032439950 Rises=F Damp=F DIIS: error= 5.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67516381307 IErMin= 4 ErrMin= 5.64D-05 ErrMax= 5.64D-05 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 2.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D+00 0.464D+00 0.256D+00 0.526D+00 Coeff: -0.247D+00 0.464D+00 0.256D+00 0.526D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.64D-06 MaxDP=2.29D-04 DE=-3.24D-05 OVMax= 4.35D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67516512102 Delta-E= -0.000001307951 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67516512102 IErMin= 5 ErrMin= 2.11D-05 ErrMax= 2.11D-05 EMaxC= 1.00D-01 BMatC= 8.11D-08 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-01 0.873D-01 0.675D-01 0.240D+00 0.653D+00 Coeff: -0.474D-01 0.873D-01 0.675D-01 0.240D+00 0.653D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=9.22D-05 DE=-1.31D-06 OVMax= 1.15D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.67516517657 Delta-E= -0.000000055546 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67516517657 IErMin= 6 ErrMin= 1.90D-05 ErrMax= 1.90D-05 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 8.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.793D-02-0.164D-01 0.481D-02 0.787D-01 0.453D+00 0.472D+00 Coeff: 0.793D-02-0.164D-01 0.481D-02 0.787D-01 0.453D+00 0.472D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=5.66D-05 DE=-5.55D-08 OVMax= 5.86D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67516521730 Delta-E= -0.000000040731 Rises=F Damp=F DIIS: error= 4.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67516521730 IErMin= 7 ErrMin= 4.12D-06 ErrMax= 4.12D-06 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.937D-02-0.182D-01-0.470D-02 0.181D-01 0.183D+00 0.266D+00 Coeff-Com: 0.547D+00 Coeff: 0.937D-02-0.182D-01-0.470D-02 0.181D-01 0.183D+00 0.266D+00 Coeff: 0.547D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.80D-07 MaxDP=1.11D-05 DE=-4.07D-08 OVMax= 1.57D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.67516521963 Delta-E= -0.000000002329 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67516521963 IErMin= 8 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 2.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-02-0.866D-02-0.300D-02 0.397D-02 0.611D-01 0.103D+00 Coeff-Com: 0.292D+00 0.547D+00 Coeff: 0.448D-02-0.866D-02-0.300D-02 0.397D-02 0.611D-01 0.103D+00 Coeff: 0.292D+00 0.547D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.23D-06 DE=-2.33D-09 OVMax= 6.14D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67516521983 Delta-E= -0.000000000203 Rises=F Damp=F DIIS: error= 5.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67516521983 IErMin= 9 ErrMin= 5.25D-07 ErrMax= 5.25D-07 EMaxC= 1.00D-01 BMatC= 1.65D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02-0.236D-02-0.102D-02-0.978D-04 0.104D-01 0.218D-01 Coeff-Com: 0.862D-01 0.282D+00 0.602D+00 Coeff: 0.123D-02-0.236D-02-0.102D-02-0.978D-04 0.104D-01 0.218D-01 Coeff: 0.862D-01 0.282D+00 0.602D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.45D-08 MaxDP=8.77D-07 DE=-2.03D-10 OVMax= 2.38D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67516521987 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67516521987 IErMin=10 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 1.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-04 0.642D-04-0.827D-04-0.680D-03-0.363D-02-0.452D-02 Coeff-Com: 0.353D-03 0.685D-01 0.329D+00 0.611D+00 Coeff: -0.274D-04 0.642D-04-0.827D-04-0.680D-03-0.363D-02-0.452D-02 Coeff: 0.353D-03 0.685D-01 0.329D+00 0.611D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=4.20D-07 DE=-3.73D-11 OVMax= 8.32D-07 Cycle 11 Pass 1 IDiag 1: E= -1268.67516521987 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.65D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.67516521987 IErMin=11 ErrMin= 3.65D-08 ErrMax= 3.65D-08 EMaxC= 1.00D-01 BMatC= 1.50D-13 BMatP= 2.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.813D-04 0.161D-03 0.215D-04-0.287D-03-0.228D-02-0.334D-02 Coeff-Com: -0.478D-02 0.182D-01 0.127D+00 0.299D+00 0.566D+00 Coeff: -0.813D-04 0.161D-03 0.215D-04-0.287D-03-0.228D-02-0.334D-02 Coeff: -0.478D-02 0.182D-01 0.127D+00 0.299D+00 0.566D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.86D-09 MaxDP=7.87D-08 DE= 1.36D-12 OVMax= 2.22D-07 SCF Done: E(RB+HF-LYP) = -1268.67516522 A.U. after 11 cycles Convg = 0.3865D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246963264324D+02 PE=-6.074130049356D+03 EE= 2.518739772935D+03 Leave Link 502 at Fri Jul 18 03:08:18 2008, MaxMem= 1009254400 cpu: 416.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4214 LenP2D= 17062. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 03:08:36 2008, MaxMem= 1009254400 cpu: 28.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 03:08:46 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 03:09:42 2008, MaxMem= 1009254400 cpu: 179.3 (Enter /share/apps//g03/l716.exe) Dipole = 9.70012605D+00 1.20331158D-02-5.08735057D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389200 0.000240989 -0.000263506 2 6 0.000003556 0.000208195 0.000111420 3 6 -0.000028539 -0.000283878 -0.000120545 4 6 0.000026403 0.000088622 0.000045204 5 6 -0.000008023 0.000127091 0.000093067 6 7 -0.000326932 -0.000314706 0.000030213 7 1 -0.000032449 0.000011231 0.000059000 8 1 -0.000046979 -0.000018231 0.000016470 9 1 -0.000055164 -0.000065644 0.000030248 10 1 0.000025345 0.000034107 -0.000014011 11 1 0.000051902 0.000070132 -0.000026656 12 47 -0.000051576 -0.000093762 0.000281739 13 47 0.000102126 -0.000135401 -0.000272068 14 47 0.000060119 0.000223600 0.000364919 15 47 -0.000043197 -0.000038863 -0.000460838 16 47 -0.000183625 0.000012051 0.000283983 17 47 0.000028596 -0.000123909 -0.000014658 18 47 0.000089237 0.000058376 -0.000143983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460838 RMS 0.000164328 Leave Link 716 at Fri Jul 18 03:09:53 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000502902 RMS 0.000111468 Search for a local minimum. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 21 20 22 24 23 25 Eigenvalues --- 0.00071 0.00144 0.00219 0.00233 0.00312 Eigenvalues --- 0.00716 0.01360 0.01452 0.01977 0.02006 Eigenvalues --- 0.02022 0.02056 0.02079 0.02102 0.02159 Eigenvalues --- 0.02219 0.03406 0.03921 0.05609 0.07807 Eigenvalues --- 0.08414 0.08878 0.09219 0.10045 0.14688 Eigenvalues --- 0.15995 0.16000 0.16002 0.16070 0.16192 Eigenvalues --- 0.18117 0.22009 0.22031 0.23670 0.23896 Eigenvalues --- 0.25014 0.29894 0.35409 0.35546 0.35668 Eigenvalues --- 0.35830 0.37647 0.41791 0.43167 0.44161 Eigenvalues --- 0.47505 0.51093 0.570501000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.20056436D-05. Quartic linear search produced a step of -0.00532. Maximum step size ( 0.051) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.01687505 RMS(Int)= 0.00010809 Iteration 2 RMS(Cart)= 0.00010587 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65124 0.00009 0.00000 0.00012 0.00012 2.65136 R2 2.57766 -0.00039 0.00000 -0.00038 -0.00038 2.57729 R3 2.05023 0.00001 0.00000 0.00003 0.00003 2.05026 R4 2.66066 -0.00016 0.00000 -0.00023 -0.00023 2.66043 R5 2.05019 0.00009 0.00000 0.00006 0.00006 2.05025 R6 2.65969 0.00012 0.00000 0.00023 0.00023 2.65993 R7 2.05210 0.00007 0.00000 0.00004 0.00004 2.05214 R8 2.65161 0.00003 0.00000 -0.00009 -0.00009 2.65152 R9 2.05040 0.00002 0.00000 0.00001 0.00001 2.05041 R10 2.57595 0.00021 0.00000 0.00028 0.00028 2.57622 R11 2.05013 0.00009 0.00000 0.00004 0.00004 2.05017 R12 4.24983 -0.00003 0.00000 -0.00013 -0.00013 4.24970 R13 5.07768 0.00009 0.00000 0.00210 0.00210 5.07978 R14 5.40227 0.00019 0.00000 -0.00067 -0.00067 5.40160 R15 9.31693 -0.00012 0.00000 -0.00642 -0.00643 9.31050 R16 5.22001 0.00001 0.00000 0.00000 0.00000 5.22001 R17 5.22468 -0.00013 0.00000 -0.00346 -0.00346 5.22122 R18 5.14993 -0.00013 0.00000 -0.00136 -0.00134 5.14858 R19 10.12910 -0.00003 0.00000 -0.00877 -0.00878 10.12032 R20 5.37026 0.00018 0.00000 0.00257 0.00258 5.37284 R21 5.03717 -0.00005 0.00000 -0.00230 -0.00230 5.03488 A1 2.13161 0.00003 0.00000 0.00006 0.00006 2.13167 A2 2.11333 -0.00007 0.00000 -0.00034 -0.00034 2.11299 A3 2.03824 0.00003 0.00000 0.00028 0.00028 2.03852 A4 2.07640 0.00002 0.00000 -0.00005 -0.00005 2.07635 A5 2.08964 -0.00001 0.00000 -0.00005 -0.00005 2.08958 A6 2.11714 -0.00001 0.00000 0.00011 0.00011 2.11725 A7 2.07551 0.00001 0.00000 0.00006 0.00006 2.07557 A8 2.10364 -0.00001 0.00000 0.00002 0.00002 2.10366 A9 2.10404 -0.00001 0.00000 -0.00008 -0.00008 2.10396 A10 2.07653 -0.00006 0.00000 -0.00001 -0.00001 2.07652 A11 2.11674 0.00007 0.00000 0.00009 0.00009 2.11683 A12 2.08991 -0.00001 0.00000 -0.00008 -0.00008 2.08983 A13 2.13193 -0.00006 0.00000 -0.00015 -0.00015 2.13178 A14 2.11245 0.00002 0.00000 0.00014 0.00014 2.11260 A15 2.03880 0.00004 0.00000 0.00000 0.00000 2.03881 A16 2.07438 0.00005 0.00000 0.00010 0.00010 2.07448 A17 2.10557 -0.00014 0.00000 -0.00101 -0.00101 2.10457 A18 2.10289 0.00009 0.00000 0.00091 0.00091 2.10379 A19 2.85071 -0.00009 0.00000 -0.00125 -0.00125 2.84946 A20 2.39135 0.00012 0.00000 0.00138 0.00138 2.39272 A21 1.89887 0.00011 0.00000 0.00105 0.00105 1.89992 A22 1.53355 -0.00002 0.00000 0.00023 0.00023 1.53378 A23 3.11024 -0.00027 0.00000 -0.00216 -0.00216 3.10808 A24 1.60906 -0.00007 0.00000 0.00277 0.00277 1.61183 A25 1.71692 0.00025 0.00000 0.00774 0.00773 1.72465 A26 1.10689 -0.00013 0.00000 0.00135 0.00136 1.10825 A27 1.25460 0.00014 0.00000 0.00580 0.00579 1.26039 A28 1.30453 0.00035 0.00000 0.00382 0.00382 1.30835 A29 1.08066 0.00050 0.00000 0.00192 0.00192 1.08258 D1 0.00043 -0.00001 0.00000 -0.00016 -0.00016 0.00027 D2 3.13979 0.00000 0.00000 0.00002 0.00002 3.13981 D3 -3.13933 0.00000 0.00000 0.00001 0.00001 -3.13932 D4 0.00004 0.00001 0.00000 0.00019 0.00019 0.00022 D5 0.00021 0.00000 0.00000 0.00002 0.00002 0.00023 D6 -3.11325 0.00000 0.00000 -0.00009 -0.00009 -3.11334 D7 3.14003 -0.00001 0.00000 -0.00014 -0.00014 3.13989 D8 0.02658 -0.00001 0.00000 -0.00025 -0.00025 0.02632 D9 -0.00101 0.00001 0.00000 0.00013 0.00013 -0.00088 D10 3.13927 0.00000 0.00000 0.00024 0.00024 3.13952 D11 -3.14034 0.00000 0.00000 -0.00005 -0.00005 -3.14039 D12 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00001 D13 0.00098 -0.00001 0.00000 0.00003 0.00003 0.00101 D14 3.14027 -0.00001 0.00000 0.00002 0.00002 3.14029 D15 -3.13931 0.00000 0.00000 -0.00008 -0.00008 -3.13939 D16 -0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00011 D17 -0.00035 0.00000 0.00000 -0.00018 -0.00018 -0.00053 D18 3.13850 0.00000 0.00000 0.00013 0.00013 3.13864 D19 -3.13969 0.00001 0.00000 -0.00016 -0.00016 -3.13985 D20 -0.00083 0.00000 0.00000 0.00015 0.00015 -0.00068 D21 -0.00024 0.00000 0.00000 0.00015 0.00015 -0.00009 D22 3.11326 0.00000 0.00000 0.00023 0.00023 3.11349 D23 -3.13921 0.00000 0.00000 -0.00015 -0.00015 -3.13936 D24 -0.02571 0.00001 0.00000 -0.00007 -0.00007 -0.02578 D25 1.44724 0.00001 0.00000 0.02243 0.02243 1.46967 D26 -1.69277 -0.00005 0.00000 0.01536 0.01536 -1.67742 D27 -1.67496 0.00011 0.00000 0.01778 0.01778 -1.65718 D28 -1.66576 0.00000 0.00000 0.02233 0.02233 -1.64343 D29 1.47742 -0.00006 0.00000 0.01526 0.01525 1.49267 D30 1.49523 0.00011 0.00000 0.01768 0.01768 1.51291 D31 -2.93582 0.00005 0.00000 -0.00379 -0.00377 -2.93959 D32 -2.67677 -0.00004 0.00000 -0.00173 -0.00174 -2.67852 D33 0.21134 0.00008 0.00000 -0.00510 -0.00509 0.20625 D34 0.47039 -0.00001 0.00000 -0.00304 -0.00306 0.46733 D35 2.02218 0.00005 0.00000 -0.00551 -0.00550 2.01668 D36 2.27913 -0.00009 0.00000 -0.00417 -0.00418 2.27496 D37 -1.74324 0.00006 0.00000 0.00720 0.00720 -1.73604 D38 -1.52268 -0.00006 0.00000 0.00460 0.00459 -1.51808 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.053693 0.001800 NO RMS Displacement 0.016870 0.001200 NO Predicted change in Energy=-9.064663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 03:10:04 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754241 -0.192786 0.114207 2 6 0 0.031911 -0.015582 1.303895 3 6 0 0.155980 1.200578 2.002157 4 6 0 1.001881 2.199472 1.484542 5 6 0 1.693414 1.952160 0.288980 6 7 0 1.573416 0.775028 -0.388138 7 1 0 -0.392939 1.365619 2.924506 8 1 0 0.682400 -1.115324 -0.452258 9 1 0 -0.609931 -0.811322 1.667138 10 1 0 1.125046 3.151359 1.990541 11 1 0 2.351896 2.699344 -0.141294 12 47 0 2.665211 0.456311 -2.328166 13 47 0 3.288479 0.324101 -4.939671 14 47 0 5.260024 -0.415064 -3.151656 15 47 0 7.188298 -1.235062 -1.350753 16 47 0 8.010024 -0.847472 -3.919314 17 47 0 9.696278 0.548293 -5.733727 18 47 0 9.183097 -2.019130 -6.227388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403040 0.000000 3 C 2.421515 1.407838 0.000000 4 C 2.768039 2.424859 1.407573 0.000000 5 C 2.348060 2.768150 2.421477 1.403121 0.000000 6 N 1.363841 2.421628 2.811357 2.421286 1.363278 7 H 3.412101 2.171312 1.085946 2.171250 3.412169 8 H 1.084951 2.171783 3.415358 3.852419 3.313765 9 H 2.157578 1.084946 2.178669 3.419964 3.852472 10 H 3.852457 3.419933 2.178248 1.085031 2.157876 11 H 3.313940 3.852496 3.415073 2.171579 1.084905 12 Ag 3.168331 4.510967 5.059829 4.510213 3.167239 13 Ag 5.677254 7.050017 7.666142 7.072203 5.703823 14 Ag 5.569323 6.880748 7.431241 6.816298 5.492034 15 Ag 6.680535 7.729694 8.162588 7.622774 6.560554 16 Ag 8.327322 9.572055 10.047105 9.359466 8.089947 17 Ag 10.710162 11.968546 12.299864 11.420260 10.113836 18 Ag 10.704998 12.019927 12.632528 12.008446 10.692500 6 7 8 9 10 6 N 0.000000 7 H 3.897302 0.000000 8 H 2.090802 4.325964 0.000000 9 H 3.392295 2.523318 2.500875 0.000000 10 H 3.392064 2.522981 4.936373 4.337922 0.000000 11 H 2.090443 4.325745 4.175596 4.936356 2.500839 12 Ag 2.248845 6.145705 3.149700 5.319389 5.318516 13 Ag 4.884795 8.745449 5.385208 7.754786 7.791127 14 Ag 4.758616 8.488025 5.360202 7.604878 7.500640 15 Ag 6.041026 9.083862 6.568740 8.372551 8.195606 16 Ag 7.518751 11.060987 8.110875 10.271970 9.915641 17 Ag 9.726645 13.320110 10.578825 12.760850 11.828199 18 Ag 9.990565 13.671655 10.316533 12.636682 12.617467 11 12 13 14 15 11 H 0.000000 12 Ag 3.148296 0.000000 13 Ag 5.435383 2.688103 0.000000 14 Ag 5.217186 2.858406 2.762310 0.000000 15 Ag 6.350837 4.926905 5.524483 2.762949 0.000000 16 Ag 7.672532 5.727008 4.970583 2.887693 2.724512 17 Ag 9.478517 7.812951 6.460703 5.222595 5.355444 18 Ag 10.294165 7.988402 6.472671 5.236760 5.326871 16 17 18 16 Ag 0.000000 17 Ag 2.843186 0.000000 18 Ag 2.841846 2.664342 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2277457 0.0498704 0.0445827 Leave Link 202 at Fri Jul 18 03:10:15 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.3145768394 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 03:10:26 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4212 LenP2D= 17056. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1151 NPtTot= 220180 NUsed= 228310 NTot= 228342 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 03:10:41 2008, MaxMem= 1009254400 cpu: 16.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 03:10:52 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10284.6673768260 Leave Link 401 at Fri Jul 18 03:11:10 2008, MaxMem= 1009254400 cpu: 32.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228309 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850745. IEnd= 436273 IEndB= 436273 NGot=1009254400 MDV= 643618904 LenX= 643618904 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67488246271 DIIS: error= 1.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67488246271 IErMin= 1 ErrMin= 1.31D-03 ErrMax= 1.31D-03 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 1.01D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 GapD= 0.089 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.23D-04 MaxDP=3.73D-03 OVMax= 5.62D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67501938771 Delta-E= -0.000136924992 Rises=F Damp=T DIIS: error= 7.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67501938771 IErMin= 2 ErrMin= 7.55D-04 ErrMax= 7.55D-04 EMaxC= 1.00D-01 BMatC= 3.02D-05 BMatP= 1.01D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.55D-03 Coeff-Com: -0.118D+01 0.218D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.117D+01 0.217D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.41D-05 MaxDP=2.28D-03 DE=-1.37D-04 OVMax= 7.87D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67517296644 Delta-E= -0.000153578730 Rises=F Damp=F DIIS: error= 6.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67517296644 IErMin= 3 ErrMin= 6.53D-05 ErrMax= 6.53D-05 EMaxC= 1.00D-01 BMatC= 4.27D-07 BMatP= 3.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D+00 0.935D+00 0.576D+00 Coeff: -0.511D+00 0.935D+00 0.576D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.08D-06 MaxDP=2.17D-04 DE=-1.54D-04 OVMax= 3.91D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67517333032 Delta-E= -0.000000363881 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67517333032 IErMin= 4 ErrMin= 4.63D-05 ErrMax= 4.63D-05 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 4.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-01 0.103D+00 0.357D+00 0.598D+00 Coeff: -0.578D-01 0.103D+00 0.357D+00 0.598D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=7.42D-05 DE=-3.64D-07 OVMax= 1.93D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67517349245 Delta-E= -0.000000162135 Rises=F Damp=F DIIS: error= 9.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67517349245 IErMin= 5 ErrMin= 9.94D-06 ErrMax= 9.94D-06 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-02 0.455D-02 0.138D+00 0.284D+00 0.577D+00 Coeff: -0.335D-02 0.455D-02 0.138D+00 0.284D+00 0.577D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.52D-07 MaxDP=2.42D-05 DE=-1.62D-07 OVMax= 4.81D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67517349833 Delta-E= -0.000000005881 Rises=F Damp=F DIIS: error= 3.54D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67517349833 IErMin= 6 ErrMin= 3.54D-06 ErrMax= 3.54D-06 EMaxC= 1.00D-01 BMatC= 9.90D-10 BMatP= 5.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01-0.197D-01 0.298D-02 0.353D-01 0.326D+00 0.645D+00 Coeff: 0.106D-01-0.197D-01 0.298D-02 0.353D-01 0.326D+00 0.645D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=8.53D-06 DE=-5.88D-09 OVMax= 1.43D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67517349948 Delta-E= -0.000000001147 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67517349948 IErMin= 7 ErrMin= 3.41D-07 ErrMax= 3.41D-07 EMaxC= 1.00D-01 BMatC= 3.84D-11 BMatP= 9.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-02-0.101D-01-0.218D-02 0.907D-02 0.147D+00 0.327D+00 Coeff-Com: 0.523D+00 Coeff: 0.542D-02-0.101D-01-0.218D-02 0.907D-02 0.147D+00 0.327D+00 Coeff: 0.523D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.61D-08 MaxDP=2.12D-06 DE=-1.15D-09 OVMax= 4.54D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67517349951 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67517349951 IErMin= 8 ErrMin= 1.30D-07 ErrMax= 1.30D-07 EMaxC= 1.00D-01 BMatC= 3.58D-12 BMatP= 3.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02-0.356D-02-0.149D-02 0.139D-02 0.482D-01 0.115D+00 Coeff-Com: 0.272D+00 0.567D+00 Coeff: 0.192D-02-0.356D-02-0.149D-02 0.139D-02 0.482D-01 0.115D+00 Coeff: 0.272D+00 0.567D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=4.23D-07 DE=-2.86D-11 OVMax= 5.96D-07 Cycle 9 Pass 1 IDiag 1: E= -1268.67517349953 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 6.25D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67517349953 IErMin= 9 ErrMin= 6.25D-08 ErrMax= 6.25D-08 EMaxC= 1.00D-01 BMatC= 5.19D-13 BMatP= 3.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-03-0.263D-03-0.444D-03-0.687D-03 0.153D-02 0.803D-02 Coeff-Com: 0.648D-01 0.304D+00 0.623D+00 Coeff: 0.145D-03-0.263D-03-0.444D-03-0.687D-03 0.153D-02 0.803D-02 Coeff: 0.648D-01 0.304D+00 0.623D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.85D-09 MaxDP=2.56D-07 DE=-2.14D-11 OVMax= 2.52D-07 SCF Done: E(RB+HF-LYP) = -1268.67517350 A.U. after 9 cycles Convg = 0.5854D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246964397463D+02 PE=-6.072728513946D+03 EE= 2.518042323861D+03 Leave Link 502 at Fri Jul 18 03:12:53 2008, MaxMem= 1009254400 cpu: 364.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4212 LenP2D= 17056. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 03:13:11 2008, MaxMem= 1009254400 cpu: 29.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 03:13:22 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 03:14:18 2008, MaxMem= 1009254400 cpu: 179.3 (Enter /share/apps//g03/l716.exe) Dipole = 9.70567460D+00 4.78671052D-03-5.08537388D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256012 0.000163246 -0.000174009 2 6 0.000016305 0.000136627 0.000070551 3 6 0.000006894 -0.000166182 -0.000070993 4 6 -0.000015999 0.000055645 0.000058943 5 6 0.000012766 0.000026430 0.000037932 6 7 -0.000242671 -0.000189608 0.000005792 7 1 -0.000029651 0.000012658 0.000044105 8 1 -0.000025340 -0.000006265 0.000004198 9 1 -0.000046224 -0.000041890 0.000026172 10 1 0.000015833 0.000026703 -0.000006169 11 1 0.000034506 0.000052776 -0.000027108 12 47 -0.000021759 -0.000054117 0.000172807 13 47 0.000079299 -0.000132463 -0.000171856 14 47 0.000031887 0.000220234 0.000257930 15 47 0.000025220 -0.000070244 -0.000343781 16 47 -0.000066775 -0.000018579 0.000074223 17 47 -0.000008415 -0.000074526 0.000040796 18 47 -0.000021887 0.000059554 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343781 RMS 0.000109301 Leave Link 716 at Fri Jul 18 03:14:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000263318 RMS 0.000062137 Search for a local minimum. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 21 20 22 24 23 25 26 Trust test= 9.13D-01 RLast= 5.05D-02 DXMaxT set to 7.15D-02 Eigenvalues --- 0.00101 0.00130 0.00220 0.00232 0.00289 Eigenvalues --- 0.00727 0.01361 0.01409 0.01977 0.02006 Eigenvalues --- 0.02023 0.02056 0.02079 0.02102 0.02158 Eigenvalues --- 0.02219 0.03326 0.03903 0.05942 0.07838 Eigenvalues --- 0.08360 0.08864 0.09306 0.10046 0.14487 Eigenvalues --- 0.16000 0.16000 0.16010 0.16064 0.16231 Eigenvalues --- 0.16694 0.22010 0.22051 0.23631 0.23708 Eigenvalues --- 0.24905 0.34402 0.35411 0.35547 0.35671 Eigenvalues --- 0.35830 0.37729 0.41792 0.43471 0.44092 Eigenvalues --- 0.47496 0.51180 0.567431000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.64983955D-06. Quartic linear search produced a step of 0.91852. Iteration 1 RMS(Cart)= 0.02699279 RMS(Int)= 0.00075991 Iteration 2 RMS(Cart)= 0.00056219 RMS(Int)= 0.00004326 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00004326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65136 0.00008 0.00011 0.00012 0.00023 2.65159 R2 2.57729 -0.00026 -0.00035 -0.00039 -0.00074 2.57655 R3 2.05026 0.00001 0.00003 0.00002 0.00004 2.05030 R4 2.66043 -0.00009 -0.00021 -0.00011 -0.00032 2.66011 R5 2.05025 0.00007 0.00006 0.00013 0.00019 2.05044 R6 2.65993 0.00006 0.00021 0.00008 0.00029 2.66022 R7 2.05214 0.00005 0.00004 0.00010 0.00014 2.05228 R8 2.65152 0.00005 -0.00008 0.00011 0.00003 2.65154 R9 2.05041 0.00002 0.00001 0.00005 0.00006 2.05047 R10 2.57622 0.00011 0.00025 0.00011 0.00036 2.57658 R11 2.05017 0.00007 0.00004 0.00012 0.00016 2.05033 R12 4.24970 -0.00002 -0.00012 -0.00004 -0.00016 4.24954 R13 5.07978 0.00003 0.00193 0.00058 0.00250 5.08228 R14 5.40160 0.00015 -0.00061 0.00081 0.00024 5.40184 R15 9.31050 -0.00008 -0.00590 -0.00299 -0.00892 9.30158 R16 5.22001 -0.00001 0.00000 -0.00055 -0.00054 5.21946 R17 5.22122 -0.00008 -0.00318 -0.00149 -0.00465 5.21656 R18 5.14858 -0.00006 -0.00124 -0.00271 -0.00385 5.14473 R19 10.12032 -0.00009 -0.00806 -0.02255 -0.03073 10.08959 R20 5.37284 0.00004 0.00237 -0.00263 -0.00014 5.37270 R21 5.03488 -0.00006 -0.00211 0.00001 -0.00210 5.03278 A1 2.13167 0.00002 0.00005 -0.00002 0.00003 2.13170 A2 2.11299 -0.00003 -0.00031 -0.00008 -0.00039 2.11261 A3 2.03852 0.00001 0.00026 0.00009 0.00035 2.03887 A4 2.07635 0.00002 -0.00005 0.00006 0.00001 2.07637 A5 2.08958 0.00000 -0.00005 0.00002 -0.00003 2.08955 A6 2.11725 -0.00002 0.00010 -0.00008 0.00002 2.11726 A7 2.07557 0.00000 0.00005 0.00000 0.00005 2.07562 A8 2.10366 0.00000 0.00002 0.00002 0.00004 2.10370 A9 2.10396 0.00000 -0.00007 -0.00002 -0.00009 2.10386 A10 2.07652 -0.00005 -0.00001 -0.00011 -0.00012 2.07640 A11 2.11683 0.00005 0.00008 0.00015 0.00023 2.11706 A12 2.08983 0.00000 -0.00007 -0.00004 -0.00011 2.08973 A13 2.13178 -0.00002 -0.00013 0.00001 -0.00012 2.13166 A14 2.11260 0.00001 0.00013 0.00002 0.00015 2.11275 A15 2.03881 0.00001 0.00000 -0.00003 -0.00003 2.03878 A16 2.07448 0.00003 0.00009 0.00006 0.00015 2.07463 A17 2.10457 -0.00006 -0.00092 -0.00014 -0.00107 2.10350 A18 2.10379 0.00004 0.00083 0.00010 0.00093 2.10472 A19 2.84946 -0.00009 -0.00115 -0.00157 -0.00273 2.84673 A20 2.39272 0.00011 0.00126 0.00184 0.00310 2.39582 A21 1.89992 0.00010 0.00096 0.00157 0.00252 1.90244 A22 1.53378 -0.00001 0.00021 0.00002 0.00023 1.53400 A23 3.10808 -0.00026 -0.00199 -0.00269 -0.00466 3.10342 A24 1.61183 -0.00004 0.00254 0.00207 0.00464 1.61647 A25 1.72465 0.00006 0.00710 0.01214 0.01916 1.74381 A26 1.10825 -0.00010 0.00125 0.00072 0.00207 1.11033 A27 1.26039 -0.00003 0.00532 0.01016 0.01541 1.27580 A28 1.30835 -0.00003 0.00351 0.00600 0.00961 1.31796 A29 1.08258 -0.00001 0.00176 -0.00048 0.00118 1.08376 D1 0.00027 0.00000 -0.00015 -0.00042 -0.00057 -0.00030 D2 3.13981 -0.00001 0.00002 -0.00065 -0.00063 3.13917 D3 -3.13932 0.00001 0.00001 0.00032 0.00033 -3.13899 D4 0.00022 0.00000 0.00017 0.00009 0.00026 0.00049 D5 0.00023 0.00000 0.00002 0.00040 0.00042 0.00065 D6 -3.11334 0.00000 -0.00008 0.00001 -0.00008 -3.11342 D7 3.13989 0.00000 -0.00013 -0.00031 -0.00044 3.13945 D8 0.02632 -0.00001 -0.00023 -0.00071 -0.00094 0.02538 D9 -0.00088 0.00000 0.00012 0.00024 0.00035 -0.00053 D10 3.13952 -0.00001 0.00022 -0.00023 -0.00001 3.13951 D11 -3.14039 0.00001 -0.00005 0.00047 0.00042 -3.13997 D12 0.00001 0.00000 0.00006 0.00000 0.00006 0.00007 D13 0.00101 -0.00001 0.00003 -0.00006 -0.00002 0.00098 D14 3.14029 -0.00001 0.00001 -0.00024 -0.00022 3.14007 D15 -3.13939 0.00000 -0.00008 0.00041 0.00034 -3.13906 D16 -0.00011 0.00000 -0.00009 0.00023 0.00014 0.00003 D17 -0.00053 0.00001 -0.00016 0.00004 -0.00012 -0.00066 D18 3.13864 0.00000 0.00012 -0.00016 -0.00003 3.13860 D19 -3.13985 0.00001 -0.00015 0.00022 0.00007 -3.13978 D20 -0.00068 0.00000 0.00014 0.00002 0.00016 -0.00052 D21 -0.00009 0.00000 0.00014 -0.00021 -0.00007 -0.00016 D22 3.11349 0.00000 0.00021 0.00018 0.00040 3.11389 D23 -3.13936 0.00001 -0.00014 -0.00002 -0.00016 -3.13951 D24 -0.02578 0.00001 -0.00006 0.00037 0.00031 -0.02547 D25 1.46967 0.00000 0.02060 0.00343 0.02403 1.49370 D26 -1.67742 -0.00006 0.01410 -0.00125 0.01285 -1.66457 D27 -1.65718 0.00010 0.01633 0.00108 0.01742 -1.63976 D28 -1.64343 0.00000 0.02051 0.00303 0.02353 -1.61989 D29 1.49267 -0.00006 0.01401 -0.00165 0.01236 1.50503 D30 1.51291 0.00010 0.01624 0.00068 0.01692 1.52984 D31 -2.93959 0.00001 -0.00347 -0.00475 -0.00807 -2.94766 D32 -2.67852 0.00000 -0.00160 -0.00214 -0.00387 -2.68238 D33 0.20625 0.00004 -0.00468 -0.00540 -0.00996 0.19630 D34 0.46733 0.00003 -0.00281 -0.00280 -0.00575 0.46158 D35 2.01668 -0.00001 -0.00505 -0.00196 -0.00692 2.00975 D36 2.27496 -0.00002 -0.00384 -0.00104 -0.00497 2.26998 D37 -1.73604 0.00011 0.00661 0.03822 0.04482 -1.69122 D38 -1.51808 0.00002 0.00422 0.03514 0.03935 -1.47873 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.128830 0.001800 NO RMS Displacement 0.026891 0.001200 NO Predicted change in Energy=-7.499427D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 03:14:39 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768802 -0.196841 0.121768 2 6 0 0.044921 -0.024949 1.311438 3 6 0 0.152110 1.195652 2.004384 4 6 0 0.982929 2.204675 1.481599 5 6 0 1.676625 1.962294 0.286263 6 7 0 1.572901 0.780397 -0.385608 7 1 0 -0.398391 1.356760 2.926574 8 1 0 0.709209 -1.122764 -0.440623 9 1 0 -0.585262 -0.828322 1.678575 10 1 0 1.092812 3.160521 1.983237 11 1 0 2.323800 2.717054 -0.148140 12 47 0 2.666667 0.466788 -2.325260 13 47 0 3.288183 0.349301 -4.939247 14 47 0 5.262438 -0.394595 -3.156637 15 47 0 7.185498 -1.229693 -1.360881 16 47 0 8.008677 -0.857641 -3.929111 17 47 0 9.764452 0.505034 -5.702147 18 47 0 9.142356 -2.023148 -6.262584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403163 0.000000 3 C 2.421484 1.407668 0.000000 4 C 2.768080 2.424878 1.407726 0.000000 5 C 2.347992 2.768136 2.421534 1.403136 0.000000 6 N 1.363451 2.421419 2.811253 2.421383 1.363470 7 H 3.412177 2.171246 1.086022 2.171396 3.412273 8 H 1.084974 2.171680 3.415182 3.852493 3.313886 9 H 2.157754 1.085047 2.178609 3.420101 3.852557 10 H 3.852522 3.420030 2.178550 1.085061 2.157847 11 H 3.313857 3.852562 3.415298 2.171754 1.084990 12 Ag 3.167056 4.510093 5.059650 4.510809 3.168087 13 Ag 5.679738 7.051941 7.665851 7.069927 5.701300 14 Ag 5.565952 6.879159 7.435084 6.825221 5.501504 15 Ag 6.666260 7.718843 8.165528 7.638484 6.576439 16 Ag 8.322383 9.569647 10.057237 9.381615 8.112724 17 Ag 10.739290 11.997523 12.339558 11.472146 10.168462 18 Ag 10.686990 12.005080 12.630438 12.017616 10.700855 6 7 8 9 10 6 N 0.000000 7 H 3.897273 0.000000 8 H 2.090696 4.325833 0.000000 9 H 3.392122 2.523293 2.500670 0.000000 10 H 3.392182 2.523316 4.936474 4.338158 0.000000 11 H 2.090665 4.326036 4.175721 4.936518 2.500952 12 Ag 2.248761 6.145600 3.148043 5.318181 5.319433 13 Ag 4.885045 8.745110 5.390334 7.757959 7.787387 14 Ag 4.761501 8.492214 5.351529 7.600197 7.512851 15 Ag 6.040932 9.087760 6.542219 8.353687 8.220579 16 Ag 7.527204 11.071711 8.094570 10.261714 9.946390 17 Ag 9.769490 13.359029 10.598622 12.781607 11.887560 18 Ag 9.984756 13.670781 10.287074 12.614125 12.635630 11 12 13 14 15 11 H 0.000000 12 Ag 3.149779 0.000000 13 Ag 5.430561 2.689426 0.000000 14 Ag 5.231540 2.858531 2.762022 0.000000 15 Ag 6.378374 4.922186 5.521503 2.760487 0.000000 16 Ag 7.706621 5.732671 4.975957 2.890148 2.722472 17 Ag 9.544807 7.860241 6.522909 5.249484 5.339183 18 Ag 10.312548 7.977271 6.453764 5.229995 5.337186 16 17 18 16 Ag 0.000000 17 Ag 2.843113 0.000000 18 Ag 2.844069 2.663231 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2286215 0.0497094 0.0444518 Leave Link 202 at Fri Jul 18 03:14:50 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1660.6588138682 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 03:15:01 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4214 LenP2D= 17051. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1151 NPtTot= 220180 NUsed= 228310 NTot= 228342 NSgBfM= 226 226 227 227. Leave Link 302 at Fri Jul 18 03:15:16 2008, MaxMem= 1009254400 cpu: 16.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 03:15:27 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10285.4620909486 Leave Link 401 at Fri Jul 18 03:15:46 2008, MaxMem= 1009254400 cpu: 31.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228309 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850745. IEnd= 436273 IEndB= 436273 NGot=1009254400 MDV= 643618904 LenX= 643618904 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67459563268 DIIS: error= 1.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67459563268 IErMin= 1 ErrMin= 1.67D-03 ErrMax= 1.67D-03 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 1.92D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.090 Goal= None Shift= 0.000 GapD= 0.090 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.16D-04 MaxDP=4.55D-03 OVMax= 7.10D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67487036572 Delta-E= -0.000274733045 Rises=F Damp=T DIIS: error= 9.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67487036572 IErMin= 2 ErrMin= 9.63D-04 ErrMax= 9.63D-04 EMaxC= 1.00D-01 BMatC= 5.70D-05 BMatP= 1.92D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.63D-03 Coeff-Com: -0.117D+01 0.217D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D+01 0.216D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=2.95D-03 DE=-2.75D-04 OVMax= 9.88D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67517735758 Delta-E= -0.000306991863 Rises=F Damp=F DIIS: error= 8.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67517735758 IErMin= 3 ErrMin= 8.03D-05 ErrMax= 8.03D-05 EMaxC= 1.00D-01 BMatC= 7.27D-07 BMatP= 5.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D+00 0.888D+00 0.595D+00 Coeff: -0.484D+00 0.888D+00 0.595D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.90D-06 MaxDP=2.68D-04 DE=-3.07D-04 OVMax= 4.91D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67517793395 Delta-E= -0.000000576364 Rises=F Damp=F DIIS: error= 6.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67517793395 IErMin= 4 ErrMin= 6.13D-05 ErrMax= 6.13D-05 EMaxC= 1.00D-01 BMatC= 2.55D-07 BMatP= 7.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-01 0.992D-01 0.370D+00 0.586D+00 Coeff: -0.557D-01 0.992D-01 0.370D+00 0.586D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=9.48D-05 DE=-5.76D-07 OVMax= 2.60D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67517823662 Delta-E= -0.000000302668 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67517823662 IErMin= 5 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 2.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-02 0.260D-02 0.155D+00 0.301D+00 0.544D+00 Coeff: -0.240D-02 0.260D-02 0.155D+00 0.301D+00 0.544D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.07D-07 MaxDP=2.69D-05 DE=-3.03D-07 OVMax= 6.19D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67517825122 Delta-E= -0.000000014608 Rises=F Damp=F DIIS: error= 3.48D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67517825122 IErMin= 6 ErrMin= 3.48D-06 ErrMax= 3.48D-06 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.897D-02-0.170D-01 0.174D-01 0.584D-01 0.298D+00 0.634D+00 Coeff: 0.897D-02-0.170D-01 0.174D-01 0.584D-01 0.298D+00 0.634D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.35D-07 MaxDP=1.23D-05 DE=-1.46D-08 OVMax= 1.64D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67517825291 Delta-E= -0.000000001683 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67517825291 IErMin= 7 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 3.84D-10 BMatP= 1.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.592D-02-0.111D-01-0.682D-03 0.138D-01 0.150D+00 0.412D+00 Coeff-Com: 0.429D+00 Coeff: 0.592D-02-0.111D-01-0.682D-03 0.138D-01 0.150D+00 0.412D+00 Coeff: 0.429D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=5.07D-06 DE=-1.68D-09 OVMax= 5.77D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67517825336 Delta-E= -0.000000000452 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67517825336 IErMin= 8 ErrMin= 3.72D-07 ErrMax= 3.72D-07 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 3.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-02-0.475D-02-0.179D-02 0.263D-02 0.585D-01 0.178D+00 Coeff-Com: 0.243D+00 0.522D+00 Coeff: 0.255D-02-0.475D-02-0.179D-02 0.263D-02 0.585D-01 0.178D+00 Coeff: 0.243D+00 0.522D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.71D-08 MaxDP=1.24D-06 DE=-4.52D-10 OVMax= 1.83D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67517825340 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67517825340 IErMin= 9 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 1.95D-12 BMatP= 1.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-03-0.619D-03-0.755D-03-0.759D-03 0.510D-02 0.228D-01 Coeff-Com: 0.545D-01 0.276D+00 0.643D+00 Coeff: 0.337D-03-0.619D-03-0.755D-03-0.759D-03 0.510D-02 0.228D-01 Coeff: 0.545D-01 0.276D+00 0.643D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=4.70D-07 DE=-4.37D-11 OVMax= 7.98D-07 Cycle 10 Pass 1 IDiag 1: E= -1268.67517825342 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.51D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67517825342 IErMin=10 ErrMin= 2.51D-08 ErrMax= 2.51D-08 EMaxC= 1.00D-01 BMatC= 2.37D-13 BMatP= 1.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-04 0.830D-04-0.274D-03-0.641D-03-0.237D-02-0.302D-02 Coeff-Com: 0.821D-02 0.105D+00 0.353D+00 0.540D+00 Coeff: -0.418D-04 0.830D-04-0.274D-03-0.641D-03-0.237D-02-0.302D-02 Coeff: 0.821D-02 0.105D+00 0.353D+00 0.540D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.23D-09 MaxDP=8.93D-08 DE=-1.32D-11 OVMax= 2.46D-07 SCF Done: E(RB+HF-LYP) = -1268.67517825 A.U. after 10 cycles Convg = 0.4225D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246963898849D+02 PE=-6.071422032087D+03 EE= 2.517391650081D+03 Leave Link 502 at Fri Jul 18 03:17:35 2008, MaxMem= 1009254400 cpu: 390.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4214 LenP2D= 17051. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 03:17:53 2008, MaxMem= 1009254400 cpu: 27.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 03:18:04 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 03:18:59 2008, MaxMem= 1009254400 cpu: 178.9 (Enter /share/apps//g03/l716.exe) Dipole = 9.71230141D+00-3.09518784D-03-5.08533089D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028598 0.000012969 -0.000030119 2 6 0.000008787 -0.000008333 0.000028691 3 6 0.000006974 0.000009502 -0.000001613 4 6 -0.000020217 0.000000099 0.000013019 5 6 0.000030452 -0.000031094 -0.000008048 6 7 -0.000036200 0.000036996 -0.000027488 7 1 0.000002144 0.000001814 0.000004910 8 1 0.000008280 0.000000365 0.000006381 9 1 0.000004726 0.000005725 0.000008615 10 1 0.000004450 -0.000002333 0.000001065 11 1 -0.000008033 0.000002175 -0.000007734 12 47 0.000025237 0.000000407 0.000032221 13 47 0.000050713 -0.000115913 -0.000066975 14 47 -0.000033111 0.000208182 0.000142239 15 47 0.000086742 -0.000128034 -0.000100874 16 47 -0.000010224 -0.000008218 -0.000075326 17 47 -0.000057870 0.000014508 0.000014517 18 47 -0.000034252 0.000001183 0.000066519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208182 RMS 0.000051916 Leave Link 716 at Fri Jul 18 03:19:10 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000208348 RMS 0.000050245 Search for a local minimum. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 21 20 22 24 23 25 26 27 Trust test= 6.34D-01 RLast= 8.79D-02 DXMaxT set to 7.15D-02 Eigenvalues --- 0.00085 0.00184 0.00230 0.00232 0.00300 Eigenvalues --- 0.00726 0.01319 0.01363 0.01977 0.02006 Eigenvalues --- 0.02024 0.02056 0.02078 0.02105 0.02157 Eigenvalues --- 0.02224 0.03373 0.03928 0.05315 0.07756 Eigenvalues --- 0.08346 0.08833 0.09295 0.10036 0.14352 Eigenvalues --- 0.15787 0.16000 0.16001 0.16020 0.16083 Eigenvalues --- 0.16537 0.22010 0.22042 0.23085 0.23665 Eigenvalues --- 0.24917 0.33924 0.35410 0.35547 0.35668 Eigenvalues --- 0.35830 0.37730 0.41795 0.43345 0.43965 Eigenvalues --- 0.47444 0.51141 0.562781000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.13480786D-06. Quartic linear search produced a step of -0.26160. Iteration 1 RMS(Cart)= 0.00943354 RMS(Int)= 0.00012826 Iteration 2 RMS(Cart)= 0.00009118 RMS(Int)= 0.00000665 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65159 0.00002 -0.00006 0.00014 0.00008 2.65167 R2 2.57655 0.00000 0.00019 -0.00031 -0.00011 2.57644 R3 2.05030 0.00000 -0.00001 0.00001 0.00000 2.05031 R4 2.66011 0.00000 0.00008 -0.00016 -0.00007 2.66003 R5 2.05044 0.00000 -0.00005 0.00006 0.00001 2.05045 R6 2.66022 -0.00001 -0.00008 0.00012 0.00004 2.66026 R7 2.05228 0.00000 -0.00004 0.00006 0.00002 2.05230 R8 2.65154 0.00002 -0.00001 0.00001 0.00000 2.65154 R9 2.05047 0.00000 -0.00001 0.00001 0.00000 2.05047 R10 2.57658 -0.00002 -0.00009 0.00014 0.00004 2.57663 R11 2.05033 0.00000 -0.00004 0.00005 0.00001 2.05035 R12 4.24954 0.00000 0.00004 -0.00016 -0.00012 4.24943 R13 5.08228 -0.00004 -0.00065 0.00069 0.00005 5.08233 R14 5.40184 0.00007 -0.00006 0.00108 0.00099 5.40283 R15 9.30158 -0.00001 0.00233 -0.00089 0.00146 9.30305 R16 5.21946 -0.00002 0.00014 -0.00015 -0.00001 5.21946 R17 5.21656 -0.00001 0.00122 -0.00187 -0.00067 5.21589 R18 5.14473 0.00001 0.00101 -0.00182 -0.00083 5.14390 R19 10.08959 -0.00006 0.00804 -0.00216 0.00589 10.09549 R20 5.37270 -0.00005 0.00004 -0.00027 -0.00025 5.37245 R21 5.03278 -0.00001 0.00055 -0.00114 -0.00059 5.03219 A1 2.13170 0.00000 -0.00001 0.00002 0.00001 2.13171 A2 2.11261 0.00000 0.00010 -0.00018 -0.00008 2.11252 A3 2.03887 0.00000 -0.00009 0.00016 0.00007 2.03895 A4 2.07637 0.00000 0.00000 -0.00002 -0.00002 2.07635 A5 2.08955 0.00001 0.00001 0.00001 0.00002 2.08957 A6 2.11726 0.00000 0.00000 0.00001 0.00000 2.11727 A7 2.07562 0.00000 -0.00001 0.00003 0.00002 2.07564 A8 2.10370 0.00000 -0.00001 0.00002 0.00000 2.10371 A9 2.10386 0.00000 0.00002 -0.00005 -0.00002 2.10384 A10 2.07640 0.00000 0.00003 -0.00004 -0.00001 2.07639 A11 2.11706 0.00000 -0.00006 0.00010 0.00004 2.11710 A12 2.08973 0.00000 0.00003 -0.00006 -0.00003 2.08969 A13 2.13166 0.00000 0.00003 -0.00006 -0.00003 2.13163 A14 2.11275 0.00000 -0.00004 0.00007 0.00003 2.11278 A15 2.03878 0.00000 0.00001 -0.00001 0.00000 2.03878 A16 2.07463 0.00000 -0.00004 0.00007 0.00003 2.07466 A17 2.10350 0.00000 0.00028 -0.00056 -0.00028 2.10323 A18 2.10472 0.00000 -0.00024 0.00050 0.00026 2.10498 A19 2.84673 -0.00008 0.00071 -0.00033 0.00039 2.84712 A20 2.39582 0.00009 -0.00081 0.00055 -0.00027 2.39555 A21 1.90244 0.00008 -0.00066 0.00073 0.00007 1.90252 A22 1.53400 0.00000 -0.00006 -0.00040 -0.00046 1.53354 A23 3.10342 -0.00016 0.00122 -0.00239 -0.00118 3.10224 A24 1.61647 -0.00009 -0.00122 -0.00012 -0.00135 1.61513 A25 1.74381 -0.00014 -0.00501 -0.00165 -0.00666 1.73716 A26 1.11033 -0.00012 -0.00054 -0.00022 -0.00077 1.10955 A27 1.27580 -0.00018 -0.00403 -0.00140 -0.00542 1.27038 A28 1.31796 -0.00018 -0.00251 -0.00080 -0.00332 1.31463 A29 1.08376 -0.00021 -0.00031 0.00007 -0.00023 1.08354 D1 -0.00030 0.00001 0.00015 0.00003 0.00018 -0.00012 D2 3.13917 0.00001 0.00017 -0.00003 0.00013 3.13931 D3 -3.13899 0.00000 -0.00009 0.00006 -0.00002 -3.13901 D4 0.00049 -0.00001 -0.00007 0.00000 -0.00007 0.00042 D5 0.00065 -0.00001 -0.00011 -0.00005 -0.00016 0.00049 D6 -3.11342 -0.00001 0.00002 -0.00054 -0.00052 -3.11394 D7 3.13945 0.00000 0.00012 -0.00008 0.00003 3.13948 D8 0.02538 0.00000 0.00025 -0.00057 -0.00033 0.02506 D9 -0.00053 0.00000 -0.00009 0.00004 -0.00005 -0.00058 D10 3.13951 0.00000 0.00000 -0.00005 -0.00005 3.13946 D11 -3.13997 0.00000 -0.00011 0.00010 -0.00001 -3.13997 D12 0.00007 0.00000 -0.00002 0.00001 0.00000 0.00007 D13 0.00098 0.00000 0.00001 -0.00009 -0.00008 0.00090 D14 3.14007 0.00000 0.00006 -0.00004 0.00002 3.14009 D15 -3.13906 0.00000 -0.00009 0.00000 -0.00009 -3.13914 D16 0.00003 0.00000 -0.00004 0.00005 0.00002 0.00005 D17 -0.00066 0.00000 0.00003 0.00007 0.00010 -0.00055 D18 3.13860 0.00000 0.00001 -0.00001 0.00000 3.13860 D19 -3.13978 0.00000 -0.00002 0.00002 0.00000 -3.13978 D20 -0.00052 0.00000 -0.00004 -0.00006 -0.00010 -0.00062 D21 -0.00016 0.00000 0.00002 0.00000 0.00002 -0.00014 D22 3.11389 0.00000 -0.00010 0.00047 0.00037 3.11425 D23 -3.13951 0.00001 0.00004 0.00008 0.00012 -3.13940 D24 -0.02547 0.00001 -0.00008 0.00055 0.00046 -0.02500 D25 1.49370 -0.00001 -0.00629 0.00950 0.00322 1.49691 D26 -1.66457 -0.00005 -0.00336 0.00596 0.00259 -1.66198 D27 -1.63976 0.00004 -0.00456 0.00802 0.00346 -1.63630 D28 -1.61989 -0.00001 -0.00616 0.00901 0.00286 -1.61704 D29 1.50503 -0.00006 -0.00323 0.00547 0.00223 1.50726 D30 1.52984 0.00004 -0.00443 0.00753 0.00310 1.53294 D31 -2.94766 -0.00001 0.00211 0.00398 0.00608 -2.94159 D32 -2.68238 0.00001 0.00101 0.00480 0.00583 -2.67656 D33 0.19630 0.00000 0.00260 0.00355 0.00615 0.20244 D34 0.46158 0.00003 0.00150 0.00437 0.00589 0.46747 D35 2.00975 -0.00005 0.00181 -0.01308 -0.01128 1.99847 D36 2.26998 0.00002 0.00130 -0.01201 -0.01069 2.25929 D37 -1.69122 0.00000 -0.01173 -0.01125 -0.02298 -1.71419 D38 -1.47873 -0.00004 -0.01029 -0.01020 -0.02050 -1.49923 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.046133 0.001800 NO RMS Displacement 0.009464 0.001200 NO Predicted change in Energy=-2.127147D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 03:19:21 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768478 -0.195623 0.121466 2 6 0 0.045636 -0.023198 1.311739 3 6 0 0.154275 1.197300 2.004562 4 6 0 0.985481 2.205710 1.481146 5 6 0 1.678181 1.962754 0.285349 6 7 0 1.573016 0.780901 -0.386424 7 1 0 -0.395412 1.358850 2.927173 8 1 0 0.707727 -1.121544 -0.440807 9 1 0 -0.584884 -0.826091 1.679366 10 1 0 1.096502 3.161480 1.982675 11 1 0 2.325618 2.717001 -0.149568 12 47 0 2.665517 0.465542 -2.326435 13 47 0 3.287435 0.348398 -4.940369 14 47 0 5.259198 -0.403369 -3.158310 15 47 0 7.178636 -1.249654 -1.364465 16 47 0 8.004548 -0.860968 -3.928888 17 47 0 9.742006 0.522425 -5.703711 18 47 0 9.166768 -2.019391 -6.250900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403204 0.000000 3 C 2.421472 1.407629 0.000000 4 C 2.768071 2.424878 1.407749 0.000000 5 C 2.347979 2.768155 2.421549 1.403136 0.000000 6 N 1.363391 2.421410 2.811233 2.421383 1.363493 7 H 3.412186 2.171222 1.086032 2.171411 3.412289 8 H 1.084976 2.171669 3.415139 3.852489 3.313906 9 H 2.157806 1.085054 2.178581 3.420109 3.852583 10 H 3.852510 3.420036 2.178595 1.085059 2.157826 11 H 3.313838 3.852587 3.415333 2.171777 1.084996 12 Ag 3.166721 4.509873 5.059579 4.510918 3.168264 13 Ag 5.680078 7.052390 7.666120 7.069969 5.701226 14 Ag 5.564770 6.878016 7.434893 6.826163 5.502819 15 Ag 6.664016 7.716603 8.165756 7.641480 6.580005 16 Ag 8.319181 9.566103 10.053312 9.377648 8.109015 17 Ag 10.722523 11.980562 12.320614 11.451304 10.147348 18 Ag 10.698807 12.015546 12.638227 12.023705 10.707893 6 7 8 9 10 6 N 0.000000 7 H 3.897263 0.000000 8 H 2.090689 4.325801 0.000000 9 H 3.392115 2.523269 2.500654 0.000000 10 H 3.392175 2.523362 4.936467 4.338176 0.000000 11 H 2.090692 4.326073 4.175742 4.936549 2.500950 12 Ag 2.248700 6.145542 3.147599 5.317882 5.319617 13 Ag 4.885152 8.745433 5.390889 7.758555 7.787308 14 Ag 4.761700 8.491945 5.349438 7.598361 7.514381 15 Ag 6.041746 9.087830 6.537754 8.349644 8.225194 16 Ag 7.523921 11.067633 8.091861 10.258269 9.942222 17 Ag 9.750526 13.340128 10.583903 12.766087 11.865492 18 Ag 9.994938 13.677895 10.301393 12.625680 12.639715 11 12 13 14 15 11 H 0.000000 12 Ag 3.150135 0.000000 13 Ag 5.430207 2.689453 0.000000 14 Ag 5.234036 2.859057 2.762018 0.000000 15 Ag 6.384522 4.922960 5.521079 2.760131 0.000000 16 Ag 7.702946 5.729986 4.973613 2.887929 2.722035 17 Ag 9.521948 7.841297 6.501882 5.237531 5.342302 18 Ag 10.317994 7.990155 6.472285 5.238773 5.331267 16 17 18 16 Ag 0.000000 17 Ag 2.842980 0.000000 18 Ag 2.843315 2.662920 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2284601 0.0497330 0.0444891 Leave Link 202 at Fri Jul 18 03:19:32 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1660.8986855334 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 03:19:43 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4212 LenP2D= 17053. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1151 NPtTot= 220180 NUsed= 228310 NTot= 228342 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 03:19:58 2008, MaxMem= 1009254400 cpu: 16.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 03:20:09 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10285.1470291841 Leave Link 401 at Fri Jul 18 03:20:27 2008, MaxMem= 1009254400 cpu: 32.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228309 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850745. IEnd= 436273 IEndB= 436273 NGot=1009254400 MDV= 643618904 LenX= 643618904 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67514877787 DIIS: error= 2.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67514877787 IErMin= 1 ErrMin= 2.05D-04 ErrMax= 2.05D-04 EMaxC= 1.00D-01 BMatC= 9.18D-06 BMatP= 9.18D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=7.03D-05 MaxDP=2.01D-03 OVMax= 1.98D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67518018746 Delta-E= -0.000031409594 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67518018746 IErMin= 2 ErrMin= 1.42D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 9.42D-08 BMatP= 9.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-01 0.106D+01 Coeff: -0.597D-01 0.106D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.52D-06 MaxDP=3.10D-04 DE=-3.14D-05 OVMax= 3.22D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67518052828 Delta-E= -0.000000340817 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67518052828 IErMin= 3 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 3.82D-08 BMatP= 9.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-01 0.444D+00 0.586D+00 Coeff: -0.300D-01 0.444D+00 0.586D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=8.27D-05 DE=-3.41D-07 OVMax= 1.58D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67518058399 Delta-E= -0.000000055712 Rises=F Damp=F DIIS: error= 5.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67518058399 IErMin= 4 ErrMin= 5.10D-06 ErrMax= 5.10D-06 EMaxC= 1.00D-01 BMatC= 7.49D-09 BMatP= 3.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-02 0.797D-01 0.309D+00 0.618D+00 Coeff: -0.701D-02 0.797D-01 0.309D+00 0.618D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.84D-07 MaxDP=2.93D-05 DE=-5.57D-08 OVMax= 5.10D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.67518059301 Delta-E= -0.000000009021 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67518059301 IErMin= 5 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 9.03D-10 BMatP= 7.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-03-0.760D-02 0.110D+00 0.324D+00 0.574D+00 Coeff: -0.464D-03-0.760D-02 0.110D+00 0.324D+00 0.574D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=5.20D-06 DE=-9.02D-09 OVMax= 7.79D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.67518059394 Delta-E= -0.000000000930 Rises=F Damp=F DIIS: error= 7.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67518059394 IErMin= 6 ErrMin= 7.81D-07 ErrMax= 7.81D-07 EMaxC= 1.00D-01 BMatC= 7.03D-11 BMatP= 9.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-03-0.834D-02 0.344D-01 0.122D+00 0.293D+00 0.559D+00 Coeff: 0.160D-03-0.834D-02 0.344D-01 0.122D+00 0.293D+00 0.559D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.87D-08 MaxDP=3.06D-06 DE=-9.30D-10 OVMax= 3.53D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.67518059402 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 4.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67518059402 IErMin= 7 ErrMin= 4.94D-07 ErrMax= 4.94D-07 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 7.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03-0.415D-02 0.110D-02 0.200D-01 0.850D-01 0.386D+00 Coeff-Com: 0.512D+00 Coeff: 0.194D-03-0.415D-02 0.110D-02 0.200D-01 0.850D-01 0.386D+00 Coeff: 0.512D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=1.32D-06 DE=-7.96D-11 OVMax= 1.52D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67518059404 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 6.95D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67518059404 IErMin= 8 ErrMin= 6.95D-08 ErrMax= 6.95D-08 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 2.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.903D-04-0.156D-02-0.207D-02 0.123D-02 0.192D-01 0.167D+00 Coeff-Com: 0.285D+00 0.531D+00 Coeff: 0.903D-04-0.156D-02-0.207D-02 0.123D-02 0.192D-01 0.167D+00 Coeff: 0.285D+00 0.531D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=3.46D-07 DE=-2.05D-11 OVMax= 7.14D-07 Cycle 9 Pass 1 IDiag 1: E= -1268.67518059404 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.79D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1268.67518059404 IErMin= 9 ErrMin= 2.79D-08 ErrMax= 2.79D-08 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 1.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-04-0.341D-03-0.130D-02-0.188D-02 0.550D-03 0.438D-01 Coeff-Com: 0.861D-01 0.277D+00 0.597D+00 Coeff: 0.259D-04-0.341D-03-0.130D-02-0.188D-02 0.550D-03 0.438D-01 Coeff: 0.861D-01 0.277D+00 0.597D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.82D-09 MaxDP=8.65D-08 DE= 1.82D-12 OVMax= 2.03D-07 SCF Done: E(RB+HF-LYP) = -1268.67518059 A.U. after 9 cycles Convg = 0.3825D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246963572195D+02 PE=-6.071899224904D+03 EE= 2.517629001557D+03 Leave Link 502 at Fri Jul 18 03:22:10 2008, MaxMem= 1009254400 cpu: 364.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4212 LenP2D= 17053. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 03:22:28 2008, MaxMem= 1009254400 cpu: 27.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 03:22:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 03:23:34 2008, MaxMem= 1009254400 cpu: 177.8 (Enter /share/apps//g03/l716.exe) Dipole = 9.71269866D+00-4.60140525D-04-5.08205871D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055910 -0.000023812 0.000025930 2 6 0.000010004 -0.000023563 -0.000003530 3 6 0.000010588 0.000040294 0.000015142 4 6 -0.000011565 -0.000012116 0.000006560 5 6 0.000019505 -0.000036038 -0.000015454 6 7 -0.000021282 0.000059891 -0.000040406 7 1 0.000005612 0.000001192 -0.000000385 8 1 0.000008424 0.000004788 0.000000457 9 1 0.000007231 0.000008725 0.000004151 10 1 -0.000000526 -0.000002290 0.000004132 11 1 -0.000007441 -0.000003937 -0.000003540 12 47 0.000051926 0.000013984 0.000014623 13 47 0.000044855 -0.000121700 -0.000063208 14 47 -0.000138429 0.000231694 0.000154841 15 47 0.000089630 -0.000141914 -0.000048812 16 47 0.000061681 -0.000002739 -0.000098597 17 47 -0.000020094 0.000039554 0.000023319 18 47 -0.000054208 -0.000032014 0.000024778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231694 RMS 0.000058881 Leave Link 716 at Fri Jul 18 03:23:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000178756 RMS 0.000042554 Search for a local minimum. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 21 20 22 24 23 25 26 27 28 Trust test= 1.10D+00 RLast= 3.89D-02 DXMaxT set to 1.01D-01 Eigenvalues --- 0.00069 0.00185 0.00212 0.00235 0.00323 Eigenvalues --- 0.00819 0.01291 0.01360 0.01977 0.02006 Eigenvalues --- 0.02024 0.02056 0.02077 0.02104 0.02151 Eigenvalues --- 0.02222 0.03345 0.03959 0.05290 0.07720 Eigenvalues --- 0.08676 0.08742 0.09180 0.10045 0.13305 Eigenvalues --- 0.15327 0.16000 0.16000 0.16049 0.16083 Eigenvalues --- 0.16456 0.22010 0.22054 0.22901 0.23667 Eigenvalues --- 0.24906 0.33122 0.35411 0.35547 0.35667 Eigenvalues --- 0.35830 0.37705 0.41796 0.43434 0.44160 Eigenvalues --- 0.47515 0.51167 0.568541000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.69482699D-06. Quartic linear search produced a step of 0.21184. Iteration 1 RMS(Cart)= 0.00457691 RMS(Int)= 0.00022492 Iteration 2 RMS(Cart)= 0.00002257 RMS(Int)= 0.00001077 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65167 0.00000 0.00002 0.00006 0.00008 2.65175 R2 2.57644 0.00005 -0.00002 -0.00010 -0.00013 2.57631 R3 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R4 2.66003 0.00002 -0.00002 -0.00005 -0.00007 2.65997 R5 2.05045 -0.00001 0.00000 0.00003 0.00003 2.05048 R6 2.66026 -0.00002 0.00001 0.00003 0.00004 2.66030 R7 2.05230 0.00000 0.00000 0.00003 0.00003 2.05233 R8 2.65154 0.00001 0.00000 0.00003 0.00003 2.65157 R9 2.05047 0.00000 0.00000 0.00001 0.00000 2.05047 R10 2.57663 -0.00004 0.00001 0.00002 0.00003 2.57666 R11 2.05035 -0.00001 0.00000 0.00003 0.00003 2.05037 R12 4.24943 0.00000 -0.00002 -0.00004 -0.00006 4.24936 R13 5.08233 -0.00005 0.00001 -0.00002 0.00002 5.08235 R14 5.40283 0.00004 0.00021 0.00080 0.00095 5.40378 R15 9.30305 0.00000 0.00031 0.00050 0.00085 9.30390 R16 5.21946 -0.00002 0.00000 -0.00011 -0.00012 5.21934 R17 5.21589 0.00005 -0.00014 -0.00028 -0.00046 5.21543 R18 5.14390 0.00003 -0.00018 -0.00107 -0.00124 5.14266 R19 10.09549 0.00000 0.00125 0.00133 0.00257 10.09806 R20 5.37245 -0.00007 -0.00005 -0.00039 -0.00043 5.37202 R21 5.03219 0.00003 -0.00012 0.00013 0.00000 5.03219 A1 2.13171 0.00000 0.00000 0.00001 0.00001 2.13172 A2 2.11252 0.00001 -0.00002 -0.00005 -0.00007 2.11245 A3 2.03895 -0.00001 0.00002 0.00004 0.00006 2.03901 A4 2.07635 0.00000 0.00000 0.00000 -0.00001 2.07634 A5 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A6 2.11727 0.00000 0.00000 -0.00002 -0.00002 2.11725 A7 2.07564 0.00000 0.00000 0.00000 0.00001 2.07564 A8 2.10371 0.00000 0.00000 0.00001 0.00001 2.10371 A9 2.10384 0.00000 0.00000 -0.00001 -0.00001 2.10383 A10 2.07639 0.00001 0.00000 -0.00001 -0.00001 2.07638 A11 2.11710 -0.00001 0.00001 0.00003 0.00004 2.11714 A12 2.08969 0.00000 -0.00001 -0.00002 -0.00003 2.08967 A13 2.13163 0.00001 -0.00001 -0.00002 -0.00002 2.13161 A14 2.11278 0.00000 0.00001 0.00003 0.00004 2.11282 A15 2.03878 -0.00001 0.00000 -0.00002 -0.00002 2.03876 A16 2.07466 -0.00001 0.00001 0.00002 0.00002 2.07468 A17 2.10323 0.00003 -0.00006 -0.00019 -0.00025 2.10298 A18 2.10498 -0.00002 0.00005 0.00018 0.00024 2.10522 A19 2.84712 -0.00009 0.00008 -0.00049 -0.00040 2.84672 A20 2.39555 0.00009 -0.00006 0.00061 0.00054 2.39609 A21 1.90252 0.00008 0.00002 0.00073 0.00076 1.90328 A22 1.53354 0.00001 -0.00010 -0.00025 -0.00037 1.53317 A23 3.10224 -0.00018 -0.00025 -0.00292 -0.00320 3.09904 A24 1.61513 0.00004 -0.00028 0.00024 -0.00006 1.61507 A25 1.73716 -0.00008 -0.00141 -0.00081 -0.00224 1.73492 A26 1.10955 0.00001 -0.00016 0.00029 0.00014 1.10969 A27 1.27038 -0.00012 -0.00115 -0.00073 -0.00187 1.26852 A28 1.31463 -0.00009 -0.00070 -0.00108 -0.00178 1.31285 A29 1.08354 -0.00017 -0.00005 -0.00029 -0.00034 1.08319 D1 -0.00012 0.00001 0.00004 0.00012 0.00015 0.00003 D2 3.13931 0.00000 0.00003 0.00006 0.00009 3.13940 D3 -3.13901 0.00000 -0.00001 0.00003 0.00003 -3.13898 D4 0.00042 0.00000 -0.00001 -0.00002 -0.00003 0.00039 D5 0.00049 0.00000 -0.00003 -0.00010 -0.00014 0.00035 D6 -3.11394 0.00000 -0.00011 -0.00047 -0.00058 -3.11452 D7 3.13948 0.00000 0.00001 -0.00002 -0.00002 3.13947 D8 0.02506 0.00000 -0.00007 -0.00039 -0.00046 0.02460 D9 -0.00058 0.00000 -0.00001 -0.00003 -0.00004 -0.00062 D10 3.13946 0.00000 -0.00001 -0.00005 -0.00006 3.13940 D11 -3.13997 0.00000 0.00000 0.00002 0.00002 -3.13995 D12 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D13 0.00090 0.00000 -0.00002 -0.00006 -0.00008 0.00082 D14 3.14009 0.00000 0.00000 -0.00003 -0.00002 3.14006 D15 -3.13914 0.00000 -0.00002 -0.00004 -0.00006 -3.13920 D16 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00004 D17 -0.00055 0.00000 0.00002 0.00008 0.00010 -0.00045 D18 3.13860 0.00000 0.00000 -0.00006 -0.00006 3.13855 D19 -3.13978 0.00000 0.00000 0.00004 0.00004 -3.13974 D20 -0.00062 0.00000 -0.00002 -0.00009 -0.00011 -0.00074 D21 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D22 3.11425 0.00000 0.00008 0.00036 0.00044 3.11469 D23 -3.13940 0.00000 0.00002 0.00014 0.00016 -3.13924 D24 -0.02500 0.00001 0.00010 0.00049 0.00059 -0.02441 D25 1.49691 -0.00001 0.00068 0.00209 0.00277 1.49969 D26 -1.66198 -0.00005 0.00055 0.00221 0.00275 -1.65922 D27 -1.63630 0.00006 0.00073 0.00398 0.00472 -1.63158 D28 -1.61704 -0.00001 0.00061 0.00173 0.00233 -1.61471 D29 1.50726 -0.00005 0.00047 0.00184 0.00231 1.50957 D30 1.53294 0.00006 0.00066 0.00361 0.00427 1.53721 D31 -2.94159 -0.00001 0.00129 0.00359 0.00488 -2.93670 D32 -2.67656 0.00002 0.00123 0.00304 0.00427 -2.67229 D33 0.20244 0.00001 0.00130 0.00414 0.00545 0.20789 D34 0.46747 0.00005 0.00125 0.00359 0.00483 0.47230 D35 1.99847 -0.00006 -0.00239 -0.01385 -0.01624 1.98224 D36 2.25929 0.00002 -0.00227 -0.01431 -0.01658 2.24271 D37 -1.71419 0.00006 -0.00487 -0.00259 -0.00744 -1.72164 D38 -1.49923 0.00001 -0.00434 -0.00227 -0.00662 -1.50585 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029249 0.001800 NO RMS Displacement 0.004579 0.001200 NO Predicted change in Energy=-9.349565D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 03:23:56 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769765 -0.195284 0.122272 2 6 0 0.047381 -0.022771 1.312857 3 6 0 0.155093 1.198316 2.004713 4 6 0 0.984969 2.207237 1.480123 5 6 0 1.677379 1.964091 0.284177 6 7 0 1.573069 0.781616 -0.386668 7 1 0 -0.394301 1.359977 2.927499 8 1 0 0.709630 -1.121698 -0.439258 9 1 0 -0.582127 -0.826054 1.681410 10 1 0 1.095249 3.163512 1.980859 11 1 0 2.323772 2.718701 -0.151701 12 47 0 2.665446 0.465087 -2.326520 13 47 0 3.286661 0.347883 -4.940629 14 47 0 5.258139 -0.407139 -3.159730 15 47 0 7.174069 -1.265132 -1.368070 16 47 0 8.004118 -0.863209 -3.928417 17 47 0 9.737089 0.529630 -5.699868 18 47 0 9.173323 -2.014240 -6.249448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403243 0.000000 3 C 2.421472 1.407594 0.000000 4 C 2.768064 2.424869 1.407769 0.000000 5 C 2.347952 2.768158 2.421572 1.403153 0.000000 6 N 1.363324 2.421394 2.811228 2.421398 1.363511 7 H 3.412211 2.171208 1.086048 2.171436 3.412325 8 H 1.084977 2.171663 3.415109 3.852486 3.313909 9 H 2.157868 1.085069 2.178553 3.420112 3.852602 10 H 3.852505 3.420037 2.178637 1.085062 2.157827 11 H 3.313806 3.852604 3.415386 2.171828 1.085011 12 Ag 3.166430 4.509694 5.059553 4.511056 3.168443 13 Ag 5.680032 7.052404 7.666012 7.069727 5.700922 14 Ag 5.564344 6.877774 7.435727 6.828117 5.505004 15 Ag 6.661892 7.714954 8.167636 7.646863 6.585697 16 Ag 8.318057 9.564881 10.052816 9.378080 8.109698 17 Ag 10.716143 11.973884 12.313503 11.444048 10.140286 18 Ag 10.701738 12.018203 12.640418 12.025650 10.710021 6 7 8 9 10 6 N 0.000000 7 H 3.897275 0.000000 8 H 2.090669 4.325786 0.000000 9 H 3.392112 2.523241 2.500655 0.000000 10 H 3.392186 2.523416 4.936466 4.338191 0.000000 11 H 2.090709 4.326144 4.175741 4.936582 2.500987 12 Ag 2.248667 6.145535 3.147199 5.317639 5.319825 13 Ag 4.884985 8.745356 5.391020 7.758676 7.786980 14 Ag 4.762641 8.492769 5.347943 7.597423 7.516971 15 Ag 6.043470 9.089738 6.532399 8.345700 8.232877 16 Ag 7.523816 11.067049 8.090154 10.256469 9.943163 17 Ag 9.743962 13.332892 10.578087 12.759599 11.858005 18 Ag 9.997642 13.679953 10.304806 12.628504 12.641295 11 12 13 14 15 11 H 0.000000 12 Ag 3.150454 0.000000 13 Ag 5.429712 2.689463 0.000000 14 Ag 5.237330 2.859559 2.761954 0.000000 15 Ag 6.393424 4.923410 5.520592 2.759888 0.000000 16 Ag 7.704543 5.729909 4.974506 2.887781 2.721378 17 Ag 9.514802 7.835290 6.497499 5.233625 5.343661 18 Ag 10.319864 7.993052 6.476528 5.240018 5.327853 16 17 18 16 Ag 0.000000 17 Ag 2.842750 0.000000 18 Ag 2.842375 2.662921 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2283477 0.0497390 0.0445051 Leave Link 202 at Fri Jul 18 03:24:07 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1660.9722787982 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 03:24:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4212 LenP2D= 17056. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1151 NPtTot= 220180 NUsed= 228310 NTot= 228342 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 03:24:32 2008, MaxMem= 1009254400 cpu: 16.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 03:24:43 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10285.0343490783 Leave Link 401 at Fri Jul 18 03:25:02 2008, MaxMem= 1009254400 cpu: 32.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228309 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850745. IEnd= 436273 IEndB= 436273 NGot=1009254400 MDV= 643618904 LenX= 643618904 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67517410978 DIIS: error= 1.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67517410978 IErMin= 1 ErrMin= 1.48D-04 ErrMax= 1.48D-04 EMaxC= 1.00D-01 BMatC= 2.47D-06 BMatP= 2.47D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=8.88D-04 OVMax= 7.20D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.67518217472 Delta-E= -0.000008064939 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67518217472 IErMin= 2 ErrMin= 2.24D-05 ErrMax= 2.24D-05 EMaxC= 1.00D-01 BMatC= 3.35D-08 BMatP= 2.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-01 0.107D+01 Coeff: -0.725D-01 0.107D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.58D-06 MaxDP=1.24D-04 DE=-8.06D-06 OVMax= 1.89D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67518227511 Delta-E= -0.000000100394 Rises=F Damp=F DIIS: error= 9.08D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67518227511 IErMin= 3 ErrMin= 9.08D-06 ErrMax= 9.08D-06 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 3.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-01 0.481D+00 0.558D+00 Coeff: -0.387D-01 0.481D+00 0.558D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=4.96D-05 DE=-1.00D-07 OVMax= 9.11D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.67518229597 Delta-E= -0.000000020861 Rises=F Damp=F DIIS: error= 5.69D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67518229597 IErMin= 4 ErrMin= 5.69D-06 ErrMax= 5.69D-06 EMaxC= 1.00D-01 BMatC= 3.52D-09 BMatP= 1.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.118D+00 0.325D+00 0.568D+00 Coeff: -0.114D-01 0.118D+00 0.325D+00 0.568D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.19D-07 MaxDP=1.17D-05 DE=-2.09D-08 OVMax= 2.58D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.67518229976 Delta-E= -0.000000003784 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67518229976 IErMin= 5 ErrMin= 1.54D-06 ErrMax= 1.54D-06 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 3.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02 0.302D-02 0.114D+00 0.311D+00 0.574D+00 Coeff: -0.138D-02 0.302D-02 0.114D+00 0.311D+00 0.574D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=5.21D-06 DE=-3.78D-09 OVMax= 7.72D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.67518230023 Delta-E= -0.000000000471 Rises=F Damp=F DIIS: error= 8.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67518230023 IErMin= 6 ErrMin= 8.67D-07 ErrMax= 8.67D-07 EMaxC= 1.00D-01 BMatC= 7.97D-11 BMatP= 4.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.984D-02 0.401D-01 0.137D+00 0.361D+00 0.472D+00 Coeff: 0.219D-03-0.984D-02 0.401D-01 0.137D+00 0.361D+00 0.472D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.02D-08 MaxDP=2.56D-06 DE=-4.71D-10 OVMax= 2.76D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.67518230032 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67518230032 IErMin= 7 ErrMin= 2.29D-07 ErrMax= 2.29D-07 EMaxC= 1.00D-01 BMatC= 6.70D-12 BMatP= 7.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-03-0.581D-02 0.279D-02 0.261D-01 0.113D+00 0.263D+00 Coeff-Com: 0.600D+00 Coeff: 0.320D-03-0.581D-02 0.279D-02 0.261D-01 0.113D+00 0.263D+00 Coeff: 0.600D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=5.89D-07 DE=-9.55D-11 OVMax= 1.24D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67518230030 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1268.67518230032 IErMin= 8 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 9.10D-13 BMatP= 6.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-03-0.269D-02-0.164D-02 0.487D-02 0.367D-01 0.116D+00 Coeff-Com: 0.364D+00 0.483D+00 Coeff: 0.173D-03-0.269D-02-0.164D-02 0.487D-02 0.367D-01 0.116D+00 Coeff: 0.364D+00 0.483D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.62D-09 MaxDP=2.22D-07 DE= 2.05D-11 OVMax= 4.65D-07 SCF Done: E(RB+HF-LYP) = -1268.67518230 A.U. after 8 cycles Convg = 0.6620D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246962977221D+02 PE=-6.072045306813D+03 EE= 2.517701547992D+03 Leave Link 502 at Fri Jul 18 03:26:38 2008, MaxMem= 1009254400 cpu: 338.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4212 LenP2D= 17056. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 03:26:56 2008, MaxMem= 1009254400 cpu: 29.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 03:27:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 03:28:02 2008, MaxMem= 1009254400 cpu: 178.2 (Enter /share/apps//g03/l716.exe) Dipole = 9.71247634D+00 6.77308140D-04-5.08108032D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090325 -0.000063742 0.000080719 2 6 0.000005827 -0.000045627 -0.000031496 3 6 0.000012576 0.000069713 0.000032549 4 6 0.000001708 -0.000020989 -0.000009235 5 6 0.000006858 -0.000028147 -0.000018522 6 7 0.000004246 0.000086185 -0.000050906 7 1 0.000012221 -0.000000274 -0.000009678 8 1 0.000009383 0.000006880 -0.000002873 9 1 0.000014170 0.000015192 -0.000003075 10 1 -0.000003396 -0.000005033 0.000005373 11 1 -0.000009461 -0.000014060 0.000006575 12 47 0.000072717 0.000025588 0.000001344 13 47 0.000045259 -0.000120577 -0.000065454 14 47 -0.000177501 0.000230655 0.000158391 15 47 0.000086154 -0.000149211 0.000008872 16 47 0.000055359 0.000013500 -0.000108862 17 47 -0.000003420 0.000048090 0.000014768 18 47 -0.000042375 -0.000048142 -0.000008490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230655 RMS 0.000065135 Leave Link 716 at Fri Jul 18 03:28:13 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000170854 RMS 0.000038128 Search for a local minimum. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 21 20 22 24 23 25 26 27 28 29 Trust test= 1.82D+00 RLast= 2.89D-02 DXMaxT set to 1.01D-01 Eigenvalues --- 0.00021 0.00139 0.00198 0.00237 0.00324 Eigenvalues --- 0.00935 0.01294 0.01375 0.01977 0.02006 Eigenvalues --- 0.02025 0.02056 0.02079 0.02108 0.02154 Eigenvalues --- 0.02236 0.03022 0.03953 0.05357 0.07700 Eigenvalues --- 0.07913 0.08994 0.09806 0.10209 0.10481 Eigenvalues --- 0.15058 0.16000 0.16001 0.16055 0.16098 Eigenvalues --- 0.16317 0.22011 0.22056 0.22788 0.23675 Eigenvalues --- 0.24620 0.35408 0.35512 0.35626 0.35764 Eigenvalues --- 0.35833 0.37848 0.41797 0.43292 0.44892 Eigenvalues --- 0.47599 0.51128 0.580961000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.46179594D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01334877 RMS(Int)= 0.00204996 Iteration 2 RMS(Cart)= 0.00026382 RMS(Int)= 0.00013563 Iteration 3 RMS(Cart)= 0.00000696 RMS(Int)= 0.00013554 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65175 -0.00003 0.00015 0.00000 0.00015 2.65189 R2 2.57631 0.00010 -0.00025 0.00004 -0.00021 2.57610 R3 2.05031 0.00000 0.00001 0.00000 0.00000 2.05031 R4 2.65997 0.00004 -0.00013 0.00003 -0.00011 2.65986 R5 2.05048 -0.00002 0.00006 -0.00003 0.00003 2.05051 R6 2.66030 -0.00003 0.00007 -0.00002 0.00005 2.66035 R7 2.05233 -0.00002 0.00006 -0.00002 0.00004 2.05237 R8 2.65157 -0.00001 0.00006 -0.00004 0.00002 2.65160 R9 2.05047 0.00000 0.00001 -0.00001 0.00000 2.05047 R10 2.57666 -0.00005 0.00007 -0.00003 0.00004 2.57670 R11 2.05037 -0.00002 0.00006 -0.00003 0.00002 2.05040 R12 4.24936 0.00001 -0.00013 0.00000 -0.00012 4.24924 R13 5.08235 -0.00005 0.00004 -0.00055 -0.00015 5.08219 R14 5.40378 0.00002 0.00190 0.00195 0.00310 5.40688 R15 9.30390 0.00001 0.00170 0.00303 0.00529 9.30919 R16 5.21934 -0.00002 -0.00024 -0.00035 -0.00069 5.21865 R17 5.21543 0.00007 -0.00092 0.00067 -0.00072 5.21471 R18 5.14266 0.00007 -0.00248 -0.00031 -0.00277 5.13989 R19 10.09806 0.00003 0.00514 0.00166 0.00677 10.10483 R20 5.37202 -0.00005 -0.00087 -0.00046 -0.00130 5.37072 R21 5.03219 0.00005 0.00000 0.00100 0.00101 5.03320 A1 2.13172 -0.00001 0.00002 -0.00002 0.00000 2.13173 A2 2.11245 0.00002 -0.00014 0.00000 -0.00014 2.11231 A3 2.03901 -0.00001 0.00012 0.00002 0.00014 2.03915 A4 2.07634 0.00000 -0.00001 -0.00001 -0.00002 2.07632 A5 2.08959 0.00000 0.00004 0.00000 0.00005 2.08964 A6 2.11725 0.00000 -0.00003 0.00001 -0.00002 2.11723 A7 2.07564 0.00000 0.00001 0.00001 0.00002 2.07566 A8 2.10371 0.00000 0.00001 0.00000 0.00001 2.10373 A9 2.10383 0.00000 -0.00002 -0.00001 -0.00004 2.10379 A10 2.07638 0.00001 -0.00002 0.00000 -0.00002 2.07636 A11 2.11714 -0.00002 0.00008 0.00000 0.00007 2.11721 A12 2.08967 0.00000 -0.00005 0.00000 -0.00005 2.08961 A13 2.13161 0.00001 -0.00004 0.00000 -0.00004 2.13156 A14 2.11282 -0.00001 0.00008 0.00000 0.00008 2.11289 A15 2.03876 -0.00001 -0.00003 0.00000 -0.00004 2.03873 A16 2.07468 -0.00001 0.00004 0.00002 0.00006 2.07474 A17 2.10298 0.00005 -0.00049 0.00009 -0.00041 2.10257 A18 2.10522 -0.00004 0.00047 -0.00009 0.00038 2.10559 A19 2.84672 -0.00008 -0.00080 -0.00085 -0.00156 2.84516 A20 2.39609 0.00009 0.00108 0.00113 0.00208 2.39818 A21 1.90328 0.00007 0.00153 0.00142 0.00316 1.90644 A22 1.53317 0.00001 -0.00074 -0.00058 -0.00163 1.53153 A23 3.09904 -0.00017 -0.00639 -0.00489 -0.01149 3.08755 A24 1.61507 0.00003 -0.00012 -0.00068 -0.00094 1.61413 A25 1.73492 -0.00005 -0.00447 -0.00123 -0.00584 1.72908 A26 1.10969 0.00000 0.00028 -0.00033 0.00013 1.10982 A27 1.26852 -0.00009 -0.00374 -0.00065 -0.00427 1.26424 A28 1.31285 -0.00002 -0.00357 -0.00067 -0.00421 1.30864 A29 1.08319 -0.00007 -0.00069 -0.00033 -0.00104 1.08215 D1 0.00003 0.00000 0.00031 -0.00005 0.00026 0.00030 D2 3.13940 0.00000 0.00019 -0.00006 0.00012 3.13953 D3 -3.13898 0.00000 0.00006 0.00005 0.00010 -3.13888 D4 0.00039 0.00000 -0.00007 0.00003 -0.00004 0.00035 D5 0.00035 0.00000 -0.00028 0.00002 -0.00026 0.00009 D6 -3.11452 0.00000 -0.00116 -0.00041 -0.00157 -3.11609 D7 3.13947 0.00000 -0.00003 -0.00007 -0.00011 3.13936 D8 0.02460 0.00000 -0.00091 -0.00050 -0.00142 0.02319 D9 -0.00062 0.00000 -0.00008 0.00006 -0.00002 -0.00064 D10 3.13940 0.00000 -0.00012 -0.00002 -0.00014 3.13926 D11 -3.13995 0.00000 0.00004 0.00007 0.00012 -3.13983 D12 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D13 0.00082 0.00000 -0.00016 -0.00004 -0.00020 0.00061 D14 3.14006 0.00000 -0.00005 -0.00007 -0.00012 3.13995 D15 -3.13920 0.00000 -0.00012 0.00003 -0.00009 -3.13929 D16 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00004 D17 -0.00045 0.00000 0.00020 0.00002 0.00021 -0.00024 D18 3.13855 0.00000 -0.00011 -0.00005 -0.00017 3.13838 D19 -3.13974 0.00000 0.00009 0.00004 0.00013 -3.13961 D20 -0.00074 0.00000 -0.00023 -0.00003 -0.00025 -0.00099 D21 -0.00013 0.00000 0.00002 0.00000 0.00002 -0.00012 D22 3.11469 0.00000 0.00088 0.00043 0.00132 3.11601 D23 -3.13924 0.00000 0.00032 0.00006 0.00038 -3.13885 D24 -0.02441 0.00000 0.00118 0.00050 0.00168 -0.02272 D25 1.49969 -0.00002 0.00555 -0.00494 0.00060 1.50029 D26 -1.65922 -0.00005 0.00550 -0.00136 0.00407 -1.65515 D27 -1.63158 0.00006 0.00943 0.00103 0.01054 -1.62104 D28 -1.61471 -0.00002 0.00466 -0.00538 -0.00073 -1.61543 D29 1.50957 -0.00005 0.00461 -0.00180 0.00274 1.51231 D30 1.53721 0.00006 0.00855 0.00059 0.00921 1.54643 D31 -2.93670 -0.00001 0.00976 0.00634 0.01609 -2.92061 D32 -2.67229 0.00002 0.00853 0.00563 0.01410 -2.65819 D33 0.20789 0.00002 0.01090 0.00809 0.01901 0.22690 D34 0.47230 0.00004 0.00967 0.00738 0.01702 0.48933 D35 1.98224 -0.00005 -0.03247 -0.01969 -0.05211 1.93012 D36 2.24271 0.00001 -0.03315 -0.02050 -0.05361 2.18911 D37 -1.72164 0.00007 -0.01489 0.00143 -0.01332 -1.73495 D38 -1.50585 0.00002 -0.01325 0.00252 -0.01087 -1.51672 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.084600 0.001800 NO RMS Displacement 0.013374 0.001200 NO Predicted change in Energy=-4.474978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 03:28:24 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771042 -0.194392 0.124763 2 6 0 0.049548 -0.019644 1.315652 3 6 0 0.156843 1.203151 2.004434 4 6 0 0.985408 2.211540 1.476680 5 6 0 1.677155 1.966001 0.280826 6 7 0 1.573208 0.781789 -0.387044 7 1 0 -0.391952 1.366636 2.927279 8 1 0 0.711031 -1.122224 -0.434438 9 1 0 -0.579053 -0.822519 1.686674 10 1 0 1.095279 3.169171 1.974910 11 1 0 2.322433 2.720112 -0.157592 12 47 0 2.666070 0.459600 -2.325616 13 47 0 3.283971 0.335754 -4.940120 14 47 0 5.257048 -0.420111 -3.161914 15 47 0 7.164682 -1.309901 -1.377515 16 47 0 8.005142 -0.866710 -3.926070 17 47 0 9.728206 0.553274 -5.684481 18 47 0 9.182666 -1.991005 -6.252829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403320 0.000000 3 C 2.421473 1.407537 0.000000 4 C 2.768058 2.424860 1.407797 0.000000 5 C 2.347913 2.768169 2.421593 1.403165 0.000000 6 N 1.363212 2.421365 2.811193 2.421398 1.363531 7 H 3.412251 2.171183 1.086069 2.171456 3.412354 8 H 1.084979 2.171649 3.415053 3.852485 3.313930 9 H 2.157978 1.085084 2.178499 3.420111 3.852627 10 H 3.852497 3.420046 2.178707 1.085062 2.157804 11 H 3.313740 3.852625 3.415451 2.171895 1.085024 12 Ag 3.165942 4.509401 5.059488 4.511250 3.168712 13 Ag 5.678812 7.051417 7.665385 7.069462 5.700688 14 Ag 5.565739 6.879465 7.438966 6.832939 5.510138 15 Ag 6.661818 7.716414 8.176968 7.663576 6.602619 16 Ag 8.318261 9.564761 10.052412 9.377740 8.109602 17 Ag 10.702201 11.958534 12.294419 11.422285 10.119294 18 Ag 10.707797 12.024227 12.643200 12.025046 10.708839 6 7 8 9 10 6 N 0.000000 7 H 3.897261 0.000000 8 H 2.090660 4.325752 0.000000 9 H 3.392100 2.523194 2.500651 0.000000 10 H 3.392173 2.523488 4.936463 4.338209 0.000000 11 H 2.090714 4.326224 4.175740 4.936616 2.501026 12 Ag 2.248602 6.145496 3.146569 5.317248 5.320121 13 Ag 4.884276 8.744775 5.389517 7.757510 7.786929 14 Ag 4.766040 8.495996 5.347744 7.598080 7.522648 15 Ag 6.051510 9.099330 6.524893 8.342196 8.254604 16 Ag 7.524096 11.066500 8.090787 10.256377 9.942641 17 Ag 9.727232 13.313211 10.567862 12.746229 11.833707 18 Ag 9.999983 13.682889 10.313926 12.636939 12.638391 11 12 13 14 15 11 H 0.000000 12 Ag 3.150925 0.000000 13 Ag 5.429759 2.689381 0.000000 14 Ag 5.243941 2.861198 2.761590 0.000000 15 Ag 6.416898 4.926209 5.519080 2.759506 0.000000 16 Ag 7.704538 5.729419 4.976310 2.887110 2.719913 17 Ag 9.491426 7.820775 6.490728 5.225139 5.347246 18 Ag 10.315490 7.993403 6.475462 5.237551 5.320230 16 17 18 16 Ag 0.000000 17 Ag 2.842062 0.000000 18 Ag 2.839790 2.663454 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2278683 0.0497704 0.0445650 Leave Link 202 at Fri Jul 18 03:28:35 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.1841841884 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 03:28:46 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4212 LenP2D= 17059. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1151 NPtTot= 220180 NUsed= 228310 NTot= 228342 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 03:29:01 2008, MaxMem= 1009254400 cpu: 17.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 03:29:12 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10284.6883821728 Leave Link 401 at Fri Jul 18 03:29:31 2008, MaxMem= 1009254400 cpu: 32.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228309 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850745. IEnd= 436273 IEndB= 436273 NGot=1009254400 MDV= 643618904 LenX= 643618904 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67513576180 DIIS: error= 2.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67513576180 IErMin= 1 ErrMin= 2.30D-04 ErrMax= 2.30D-04 EMaxC= 1.00D-01 BMatC= 1.61D-05 BMatP= 1.61D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=9.01D-05 MaxDP=2.85D-03 OVMax= 2.20D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67518711754 Delta-E= -0.000051355743 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67518711754 IErMin= 2 ErrMin= 3.47D-05 ErrMax= 3.47D-05 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 1.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-01 0.106D+01 Coeff: -0.604D-01 0.106D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=4.01D-04 DE=-5.14D-05 OVMax= 5.24D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67518768081 Delta-E= -0.000000563268 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67518768081 IErMin= 3 ErrMin= 2.54D-05 ErrMax= 2.54D-05 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 2.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-01 0.495D+00 0.540D+00 Coeff: -0.352D-01 0.495D+00 0.540D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=1.65D-04 DE=-5.63D-07 OVMax= 2.88D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67518786752 Delta-E= -0.000000186704 Rises=F Damp=F DIIS: error= 8.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67518786752 IErMin= 4 ErrMin= 8.32D-06 ErrMax= 8.32D-06 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.137D+00 0.283D+00 0.592D+00 Coeff: -0.114D-01 0.137D+00 0.283D+00 0.592D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.33D-07 MaxDP=3.48D-05 DE=-1.87D-07 OVMax= 5.76D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.67518788521 Delta-E= -0.000000017690 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67518788521 IErMin= 5 ErrMin= 2.56D-06 ErrMax= 2.56D-06 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 1.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-03-0.457D-02 0.731D-01 0.279D+00 0.654D+00 Coeff: -0.639D-03-0.457D-02 0.731D-01 0.279D+00 0.654D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=8.89D-06 DE=-1.77D-08 OVMax= 1.48D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67518788684 Delta-E= -0.000000001629 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67518788684 IErMin= 6 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 3.12D-10 BMatP= 1.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-03-0.109D-01 0.243D-01 0.121D+00 0.392D+00 0.473D+00 Coeff: 0.306D-03-0.109D-01 0.243D-01 0.121D+00 0.392D+00 0.473D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=6.17D-06 DE=-1.63D-09 OVMax= 6.32D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.67518788716 Delta-E= -0.000000000327 Rises=F Damp=F DIIS: error= 6.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67518788716 IErMin= 7 ErrMin= 6.88D-07 ErrMax= 6.88D-07 EMaxC= 1.00D-01 BMatC= 4.65D-11 BMatP= 3.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-03-0.571D-02 0.133D-03 0.219D-01 0.121D+00 0.304D+00 Coeff-Com: 0.558D+00 Coeff: 0.295D-03-0.571D-02 0.133D-03 0.219D-01 0.121D+00 0.304D+00 Coeff: 0.558D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.83D-08 MaxDP=1.77D-06 DE=-3.27D-10 OVMax= 3.30D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67518788723 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 9.30D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67518788723 IErMin= 8 ErrMin= 9.30D-08 ErrMax= 9.30D-08 EMaxC= 1.00D-01 BMatC= 2.96D-12 BMatP= 4.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-03-0.216D-02-0.169D-02 0.323D-02 0.292D-01 0.124D+00 Coeff-Com: 0.303D+00 0.543D+00 Coeff: 0.129D-03-0.216D-02-0.169D-02 0.323D-02 0.292D-01 0.124D+00 Coeff: 0.303D+00 0.543D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=7.83D-07 DE=-6.50D-11 OVMax= 1.26D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67518788721 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 3.74D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1268.67518788723 IErMin= 9 ErrMin= 3.74D-08 ErrMax= 3.74D-08 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 2.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-04-0.412D-03-0.103D-02-0.124D-02 0.709D-04 0.264D-01 Coeff-Com: 0.812D-01 0.243D+00 0.652D+00 Coeff: 0.320D-04-0.412D-03-0.103D-02-0.124D-02 0.709D-04 0.264D-01 Coeff: 0.812D-01 0.243D+00 0.652D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.94D-09 MaxDP=1.79D-07 DE= 1.73D-11 OVMax= 3.34D-07 SCF Done: E(RB+HF-LYP) = -1268.67518789 A.U. after 9 cycles Convg = 0.5943D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246962267614D+02 PE=-6.072466425612D+03 EE= 2.517910826775D+03 Leave Link 502 at Fri Jul 18 03:31:13 2008, MaxMem= 1009254400 cpu: 363.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4212 LenP2D= 17059. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 03:31:31 2008, MaxMem= 1009254400 cpu: 29.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 03:31:42 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 03:32:37 2008, MaxMem= 1009254400 cpu: 178.0 (Enter /share/apps//g03/l716.exe) Dipole = 9.71074166D+00 5.92994789D-03-5.07930555D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155618 -0.000125123 0.000182407 2 6 0.000006476 -0.000071630 -0.000085891 3 6 0.000010660 0.000116410 0.000055980 4 6 0.000022462 -0.000034313 -0.000029235 5 6 -0.000022074 -0.000014836 -0.000030511 6 7 0.000062981 0.000107896 -0.000066698 7 1 0.000021607 -0.000003926 -0.000019558 8 1 0.000016345 0.000011157 -0.000010591 9 1 0.000022492 0.000019151 -0.000011967 10 1 -0.000008159 -0.000008234 0.000011030 11 1 -0.000004210 -0.000026105 0.000023212 12 47 0.000123000 0.000045928 -0.000026388 13 47 0.000045024 -0.000106553 -0.000090170 14 47 -0.000281424 0.000216316 0.000191780 15 47 0.000073268 -0.000160255 0.000132133 16 47 0.000026304 0.000050132 -0.000114468 17 47 0.000028807 0.000029169 -0.000027150 18 47 0.000012061 -0.000045184 -0.000083915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281424 RMS 0.000087060 Leave Link 716 at Fri Jul 18 03:32:48 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000185263 RMS 0.000050360 Search for a local minimum. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 21 20 22 24 23 25 26 27 28 29 30 Trust test= 1.25D+00 RLast= 8.69D-02 DXMaxT set to 1.43D-01 Maximum step size ( 0.143) exceeded in linear search. -- Step size scaled by 0.823 Quartic linear search produced a step of 1.64592. Iteration 1 RMS(Cart)= 0.02206832 RMS(Int)= 0.00422641 Iteration 2 RMS(Cart)= 0.00074141 RMS(Int)= 0.00051862 Iteration 3 RMS(Cart)= 0.00005452 RMS(Int)= 0.00051826 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00051826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65189 -0.00007 0.00024 0.00000 0.00024 2.65213 R2 2.57610 0.00017 -0.00035 0.00000 -0.00035 2.57575 R3 2.05031 0.00000 0.00000 0.00000 0.00000 2.05032 R4 2.65986 0.00008 -0.00018 0.00000 -0.00018 2.65968 R5 2.05051 -0.00003 0.00004 0.00000 0.00004 2.05056 R6 2.66035 -0.00004 0.00009 0.00000 0.00009 2.66044 R7 2.05237 -0.00003 0.00006 0.00000 0.00006 2.05244 R8 2.65160 -0.00003 0.00004 0.00000 0.00004 2.65163 R9 2.05047 0.00000 0.00000 0.00000 0.00000 2.05047 R10 2.57670 -0.00006 0.00006 0.00000 0.00006 2.57676 R11 2.05040 -0.00003 0.00004 0.00000 0.00004 2.05044 R12 4.24924 0.00001 -0.00020 0.00000 -0.00020 4.24904 R13 5.08219 -0.00004 -0.00025 0.00000 0.00113 5.08333 R14 5.40688 -0.00004 0.00510 0.00000 0.00218 5.40906 R15 9.30919 0.00001 0.00871 0.00000 0.01088 9.32006 R16 5.21865 0.00000 -0.00113 0.00000 -0.00148 5.21717 R17 5.21471 0.00010 -0.00119 0.00000 -0.00305 5.21166 R18 5.13989 0.00014 -0.00456 0.00000 -0.00448 5.13541 R19 10.10483 0.00008 0.01115 0.00000 0.01106 10.11589 R20 5.37072 0.00001 -0.00214 0.00000 -0.00205 5.36867 R21 5.03320 0.00005 0.00166 0.00000 0.00166 5.03486 A1 2.13173 -0.00002 0.00000 0.00000 0.00000 2.13173 A2 2.11231 0.00003 -0.00023 0.00000 -0.00023 2.11208 A3 2.03915 -0.00002 0.00023 0.00000 0.00023 2.03938 A4 2.07632 0.00000 -0.00004 0.00000 -0.00004 2.07628 A5 2.08964 -0.00001 0.00008 0.00000 0.00008 2.08971 A6 2.11723 0.00001 -0.00004 0.00000 -0.00004 2.11719 A7 2.07566 0.00000 0.00004 0.00000 0.00004 2.07570 A8 2.10373 0.00000 0.00002 0.00000 0.00002 2.10375 A9 2.10379 0.00000 -0.00006 0.00000 -0.00006 2.10373 A10 2.07636 0.00002 -0.00003 0.00000 -0.00003 2.07633 A11 2.11721 -0.00003 0.00012 0.00000 0.00012 2.11733 A12 2.08961 0.00001 -0.00009 0.00000 -0.00009 2.08952 A13 2.13156 0.00002 -0.00007 0.00000 -0.00007 2.13150 A14 2.11289 -0.00001 0.00013 0.00000 0.00013 2.11302 A15 2.03873 -0.00001 -0.00006 0.00000 -0.00006 2.03867 A16 2.07474 -0.00002 0.00010 0.00000 0.00010 2.07483 A17 2.10257 0.00008 -0.00067 0.00000 -0.00067 2.10190 A18 2.10559 -0.00006 0.00062 0.00000 0.00062 2.10621 A19 2.84516 -0.00007 -0.00257 0.00000 -0.00223 2.84293 A20 2.39818 0.00007 0.00343 0.00000 0.00294 2.40112 A21 1.90644 0.00005 0.00520 0.00000 0.00601 1.91245 A22 1.53153 0.00002 -0.00269 0.00000 -0.00391 1.52762 A23 3.08755 -0.00013 -0.01892 0.00000 -0.01939 3.06815 A24 1.61413 -0.00001 -0.00155 0.00000 -0.00215 1.61198 A25 1.72908 0.00004 -0.00962 0.00000 -0.01018 1.71889 A26 1.10982 -0.00002 0.00021 0.00000 0.00092 1.11074 A27 1.26424 0.00002 -0.00703 0.00000 -0.00651 1.25774 A28 1.30864 0.00019 -0.00694 0.00000 -0.00688 1.30176 A29 1.08215 0.00018 -0.00171 0.00000 -0.00177 1.08038 D1 0.00030 -0.00001 0.00043 0.00000 0.00043 0.00073 D2 3.13953 0.00000 0.00020 0.00000 0.00020 3.13973 D3 -3.13888 0.00000 0.00017 0.00000 0.00017 -3.13871 D4 0.00035 0.00000 -0.00006 0.00000 -0.00006 0.00029 D5 0.00009 0.00001 -0.00043 0.00000 -0.00043 -0.00034 D6 -3.11609 0.00001 -0.00259 0.00000 -0.00258 -3.11867 D7 3.13936 0.00000 -0.00017 0.00000 -0.00018 3.13918 D8 0.02319 0.00001 -0.00233 0.00000 -0.00233 0.02086 D9 -0.00064 0.00000 -0.00004 0.00000 -0.00004 -0.00068 D10 3.13926 0.00000 -0.00023 0.00000 -0.00023 3.13903 D11 -3.13983 0.00000 0.00020 0.00000 0.00020 -3.13964 D12 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D13 0.00061 0.00001 -0.00034 0.00000 -0.00034 0.00028 D14 3.13995 0.00000 -0.00020 0.00000 -0.00020 3.13975 D15 -3.13929 0.00000 -0.00014 0.00000 -0.00014 -3.13943 D16 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D17 -0.00024 0.00000 0.00035 0.00000 0.00035 0.00011 D18 3.13838 0.00000 -0.00028 0.00000 -0.00027 3.13810 D19 -3.13961 0.00000 0.00021 0.00000 0.00021 -3.13939 D20 -0.00099 0.00001 -0.00041 0.00000 -0.00041 -0.00140 D21 -0.00012 0.00000 0.00003 0.00000 0.00003 -0.00009 D22 3.11601 -0.00001 0.00217 0.00000 0.00217 3.11818 D23 -3.13885 -0.00001 0.00063 0.00000 0.00063 -3.13822 D24 -0.02272 -0.00001 0.00277 0.00000 0.00277 -0.01995 D25 1.50029 -0.00002 0.00099 0.00000 0.00101 1.50130 D26 -1.65515 -0.00003 0.00670 0.00000 0.00660 -1.64856 D27 -1.62104 0.00005 0.01735 0.00000 0.01743 -1.60360 D28 -1.61543 -0.00002 -0.00120 0.00000 -0.00118 -1.61661 D29 1.51231 -0.00003 0.00452 0.00000 0.00441 1.51672 D30 1.54643 0.00005 0.01516 0.00000 0.01525 1.56167 D31 -2.92061 0.00001 0.02648 0.00000 0.02639 -2.89422 D32 -2.65819 0.00001 0.02321 0.00000 0.02296 -2.63523 D33 0.22690 0.00004 0.03129 0.00000 0.03127 0.25818 D34 0.48933 0.00003 0.02802 0.00000 0.02784 0.51716 D35 1.93012 -0.00002 -0.08577 0.00000 -0.08548 1.84464 D36 2.18911 -0.00003 -0.08824 0.00000 -0.08800 2.10111 D37 -1.73495 0.00004 -0.02192 0.00000 -0.02148 -1.75644 D38 -1.51672 0.00000 -0.01789 0.00000 -0.01834 -1.53506 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.140557 0.001800 NO RMS Displacement 0.022177 0.001200 NO Predicted change in Energy=-5.102400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 03:32:59 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773223 -0.192906 0.128907 2 6 0 0.052836 -0.014364 1.320053 3 6 0 0.159230 1.211291 2.003682 4 6 0 0.985783 2.218737 1.470874 5 6 0 1.676799 1.969149 0.275414 6 7 0 1.573659 0.782029 -0.387470 7 1 0 -0.388857 1.377863 2.926437 8 1 0 0.713590 -1.123112 -0.426381 9 1 0 -0.574374 -0.816523 1.695027 10 1 0 1.094822 3.178632 1.964914 11 1 0 2.320363 2.722383 -0.167064 12 47 0 2.667906 0.450365 -2.323536 13 47 0 3.282160 0.315000 -4.938946 14 47 0 5.255333 -0.441210 -3.162208 15 47 0 7.150717 -1.384280 -1.394690 16 47 0 8.006899 -0.872883 -3.922625 17 47 0 9.712299 0.592218 -5.659362 18 47 0 9.196338 -1.951868 -6.259424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403447 0.000000 3 C 2.421475 1.407444 0.000000 4 C 2.768047 2.424846 1.407843 0.000000 5 C 2.347850 2.768186 2.421627 1.403184 0.000000 6 N 1.363027 2.421318 2.811136 2.421399 1.363564 7 H 3.412318 2.171141 1.086104 2.171489 3.412401 8 H 1.084981 2.171624 3.414961 3.852483 3.313965 9 H 2.158158 1.085107 2.178411 3.420108 3.852668 10 H 3.852482 3.420059 2.178822 1.085063 2.157767 11 H 3.313632 3.852659 3.415557 2.172005 1.085045 12 Ag 3.165139 4.508914 5.059376 4.511566 3.169154 13 Ag 5.677664 7.050680 7.665254 7.069891 5.701135 14 Ag 5.566184 6.880323 7.442274 6.838847 5.516609 15 Ag 6.664319 7.721814 8.195536 7.694128 6.633137 16 Ag 8.318855 9.565032 10.052403 9.377847 8.109922 17 Ag 10.678369 11.932536 12.262407 11.385865 10.083985 18 Ag 10.716977 12.033537 12.647285 12.023505 10.706163 6 7 8 9 10 6 N 0.000000 7 H 3.897238 0.000000 8 H 2.090645 4.325697 0.000000 9 H 3.392080 2.523116 2.500644 0.000000 10 H 3.392153 2.523608 4.936459 4.338239 0.000000 11 H 2.090722 4.326355 4.175739 4.936673 2.501088 12 Ag 2.248495 6.145426 3.145533 5.316600 5.320605 13 Ag 4.883956 8.744729 5.387853 7.756468 7.787690 14 Ag 4.769718 8.499264 5.345762 7.597307 7.529972 15 Ag 6.067204 9.118483 6.514785 8.339408 8.293429 16 Ag 7.524801 11.066355 8.091890 10.256677 9.942570 17 Ag 9.698780 13.280306 10.550034 12.723491 11.793220 18 Ag 10.002963 13.687333 10.328031 12.650261 12.633144 11 12 13 14 15 11 H 0.000000 12 Ag 3.151702 0.000000 13 Ag 5.430599 2.689981 0.000000 14 Ag 5.252928 2.862351 2.760808 0.000000 15 Ag 6.457868 4.931964 5.514982 2.757894 0.000000 16 Ag 7.704989 5.728256 4.976658 2.887159 2.717541 17 Ag 9.452178 7.795597 6.476306 5.212322 5.353100 18 Ag 10.307497 7.992644 6.469919 5.235108 5.307764 16 17 18 16 Ag 0.000000 17 Ag 2.840980 0.000000 18 Ag 2.835419 2.664332 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2270765 0.0498276 0.0446750 Leave Link 202 at Fri Jul 18 03:33:10 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.5929017722 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 03:33:21 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4214 LenP2D= 17057. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1151 NPtTot= 220180 NUsed= 228310 NTot= 228342 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 03:33:36 2008, MaxMem= 1009254400 cpu: 16.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 03:33:47 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10284.0263527496 Leave Link 401 at Fri Jul 18 03:34:06 2008, MaxMem= 1009254400 cpu: 31.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228309 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850745. IEnd= 436273 IEndB= 436273 NGot=1009254400 MDV= 643618904 LenX= 643618904 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67504993771 DIIS: error= 3.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67504993771 IErMin= 1 ErrMin= 3.81D-04 ErrMax= 3.81D-04 EMaxC= 1.00D-01 BMatC= 4.44D-05 BMatP= 4.44D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.81D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.50D-04 MaxDP=4.58D-03 OVMax= 3.66D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67519154956 Delta-E= -0.000141611853 Rises=F Damp=F DIIS: error= 5.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67519154956 IErMin= 2 ErrMin= 5.76D-05 ErrMax= 5.76D-05 EMaxC= 1.00D-01 BMatC= 5.71D-07 BMatP= 4.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-01 0.106D+01 Coeff: -0.595D-01 0.106D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=6.55D-04 DE=-1.42D-04 OVMax= 8.79D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67519308814 Delta-E= -0.000001538571 Rises=F Damp=F DIIS: error= 4.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67519308814 IErMin= 3 ErrMin= 4.12D-05 ErrMax= 4.12D-05 EMaxC= 1.00D-01 BMatC= 3.58D-07 BMatP= 5.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-01 0.504D+00 0.531D+00 Coeff: -0.358D-01 0.504D+00 0.531D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.57D-06 MaxDP=2.78D-04 DE=-1.54D-06 OVMax= 4.73D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67519363582 Delta-E= -0.000000547684 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67519363582 IErMin= 4 ErrMin= 1.27D-05 ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 5.05D-08 BMatP= 3.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.148D+00 0.287D+00 0.577D+00 Coeff: -0.122D-01 0.148D+00 0.287D+00 0.577D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=5.02D-05 DE=-5.48D-07 OVMax= 9.18D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.67519368747 Delta-E= -0.000000051652 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67519368747 IErMin= 5 ErrMin= 6.91D-06 ErrMax= 6.91D-06 EMaxC= 1.00D-01 BMatC= 6.95D-09 BMatP= 5.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-02 0.770D-02 0.891D-01 0.309D+00 0.596D+00 Coeff: -0.161D-02 0.770D-02 0.891D-01 0.309D+00 0.596D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=2.79D-05 DE=-5.17D-08 OVMax= 2.94D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67519369380 Delta-E= -0.000000006324 Rises=F Damp=F DIIS: error= 4.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67519369380 IErMin= 6 ErrMin= 4.61D-06 ErrMax= 4.61D-06 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 6.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-03-0.114D-01 0.283D-01 0.137D+00 0.400D+00 0.445D+00 Coeff: 0.261D-03-0.114D-01 0.283D-01 0.137D+00 0.400D+00 0.445D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=1.33D-05 DE=-6.32D-09 OVMax= 1.35D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67519369595 Delta-E= -0.000000002154 Rises=F Damp=F DIIS: error= 7.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67519369595 IErMin= 7 ErrMin= 7.27D-07 ErrMax= 7.27D-07 EMaxC= 1.00D-01 BMatC= 8.43D-11 BMatP= 2.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-03-0.597D-02 0.403D-03 0.230D-01 0.115D+00 0.218D+00 Coeff-Com: 0.650D+00 Coeff: 0.304D-03-0.597D-02 0.403D-03 0.230D-01 0.115D+00 0.218D+00 Coeff: 0.650D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.78D-08 MaxDP=3.50D-06 DE=-2.15D-09 OVMax= 6.85D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67519369604 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67519369604 IErMin= 8 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 8.54D-12 BMatP= 8.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-03-0.218D-02-0.171D-02 0.296D-02 0.261D-01 0.737D-01 Coeff-Com: 0.340D+00 0.561D+00 Coeff: 0.130D-03-0.218D-02-0.171D-02 0.296D-02 0.261D-01 0.737D-01 Coeff: 0.340D+00 0.561D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=1.30D-06 DE=-8.91D-11 OVMax= 2.11D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67519369606 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 6.29D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67519369606 IErMin= 9 ErrMin= 6.29D-08 ErrMax= 6.29D-08 EMaxC= 1.00D-01 BMatC= 4.46D-13 BMatP= 8.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-04-0.429D-03-0.100D-02-0.119D-02 0.192D-03 0.124D-01 Coeff-Com: 0.919D-01 0.241D+00 0.657D+00 Coeff: 0.329D-04-0.429D-03-0.100D-02-0.119D-02 0.192D-03 0.124D-01 Coeff: 0.919D-01 0.241D+00 0.657D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.82D-09 MaxDP=3.01D-07 DE=-2.46D-11 OVMax= 5.57D-07 SCF Done: E(RB+HF-LYP) = -1268.67519370 A.U. after 9 cycles Convg = 0.9819D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246960973413D+02 PE=-6.073278920869D+03 EE= 2.518314728059D+03 Leave Link 502 at Fri Jul 18 03:35:48 2008, MaxMem= 1009254400 cpu: 364.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4214 LenP2D= 17057. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 03:36:06 2008, MaxMem= 1009254400 cpu: 29.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 03:36:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 03:37:13 2008, MaxMem= 1009254400 cpu: 178.7 (Enter /share/apps//g03/l716.exe) Dipole = 9.70724196D+00 1.50260353D-02-5.07837430D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000262662 -0.000225037 0.000350962 2 6 0.000007806 -0.000115485 -0.000175575 3 6 0.000007317 0.000193700 0.000094124 4 6 0.000057124 -0.000056160 -0.000062110 5 6 -0.000069991 0.000006321 -0.000050281 6 7 0.000154782 0.000145480 -0.000093467 7 1 0.000037144 -0.000010065 -0.000035722 8 1 0.000028012 0.000017830 -0.000023237 9 1 0.000036239 0.000025527 -0.000026587 10 1 -0.000015884 -0.000013522 0.000020395 11 1 0.000004702 -0.000045763 0.000050739 12 47 0.000168296 0.000094239 -0.000110046 13 47 0.000013645 -0.000073439 -0.000076156 14 47 -0.000385663 0.000182314 0.000172355 15 47 0.000090161 -0.000208201 0.000378506 16 47 -0.000060461 0.000121864 -0.000104073 17 47 0.000084625 0.000010815 -0.000094041 18 47 0.000104808 -0.000050419 -0.000215789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385663 RMS 0.000135424 Leave Link 716 at Fri Jul 18 03:37:23 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000640447 RMS 0.000117064 Search for a local minimum. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 18 19 21 20 22 24 23 25 26 27 28 29 30 31 Eigenvalues --- 0.00017 0.00119 0.00174 0.00235 0.00272 Eigenvalues --- 0.00787 0.01289 0.01378 0.01977 0.02006 Eigenvalues --- 0.02025 0.02056 0.02081 0.02111 0.02162 Eigenvalues --- 0.02262 0.02935 0.04016 0.05372 0.07233 Eigenvalues --- 0.07669 0.08938 0.09266 0.10026 0.10829 Eigenvalues --- 0.15001 0.16000 0.16001 0.16047 0.16102 Eigenvalues --- 0.16245 0.22016 0.22047 0.22886 0.23676 Eigenvalues --- 0.24241 0.35409 0.35547 0.35666 0.35830 Eigenvalues --- 0.37567 0.41798 0.42201 0.43263 0.47082 Eigenvalues --- 0.49721 0.51198 0.654901000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.03409674D-06. Quartic linear search produced a step of 0.66653. Iteration 1 RMS(Cart)= 0.03114324 RMS(Int)= 0.00541076 Iteration 2 RMS(Cart)= 0.00125424 RMS(Int)= 0.00077112 Iteration 3 RMS(Cart)= 0.00010837 RMS(Int)= 0.00077018 Iteration 4 RMS(Cart)= 0.00000130 RMS(Int)= 0.00077018 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65213 -0.00015 0.00016 0.00014 0.00030 2.65243 R2 2.57575 0.00030 -0.00023 -0.00050 -0.00073 2.57502 R3 2.05032 0.00000 0.00000 0.00001 0.00002 2.05033 R4 2.65968 0.00013 -0.00012 -0.00022 -0.00034 2.65934 R5 2.05056 -0.00005 0.00003 0.00017 0.00020 2.05076 R6 2.66044 -0.00006 0.00006 0.00014 0.00020 2.66064 R7 2.05244 -0.00005 0.00004 0.00015 0.00019 2.05263 R8 2.65163 -0.00007 0.00002 0.00012 0.00015 2.65178 R9 2.05047 -0.00001 0.00000 0.00006 0.00006 2.05053 R10 2.57676 -0.00007 0.00004 0.00024 0.00028 2.57705 R11 2.05044 -0.00005 0.00003 0.00018 0.00020 2.05064 R12 4.24904 0.00003 -0.00013 -0.00020 -0.00034 4.24870 R13 5.08333 -0.00006 0.00076 -0.00039 0.00241 5.08574 R14 5.40906 -0.00012 0.00145 0.00218 -0.00069 5.40837 R15 9.32006 0.00004 0.00725 0.01568 0.02614 9.34620 R16 5.21717 0.00002 -0.00098 0.00071 -0.00079 5.21639 R17 5.21166 0.00017 -0.00203 0.00131 -0.00349 5.20817 R18 5.13541 0.00026 -0.00299 0.00136 -0.00156 5.13385 R19 10.11589 0.00016 0.00737 0.00330 0.01060 10.12649 R20 5.36867 0.00014 -0.00136 0.00201 0.00073 5.36940 R21 5.03486 0.00007 0.00111 0.00001 0.00111 5.03597 A1 2.13173 -0.00003 0.00000 0.00005 0.00005 2.13178 A2 2.11208 0.00005 -0.00016 -0.00010 -0.00025 2.11182 A3 2.03938 -0.00003 0.00015 0.00005 0.00020 2.03958 A4 2.07628 0.00000 -0.00003 0.00004 0.00001 2.07629 A5 2.08971 -0.00002 0.00005 -0.00001 0.00004 2.08975 A6 2.11719 0.00002 -0.00003 -0.00002 -0.00005 2.11714 A7 2.07570 0.00000 0.00002 0.00002 0.00004 2.07574 A8 2.10375 0.00000 0.00002 0.00001 0.00002 2.10377 A9 2.10373 0.00000 -0.00004 -0.00003 -0.00007 2.10366 A10 2.07633 0.00003 -0.00002 -0.00009 -0.00012 2.07621 A11 2.11733 -0.00005 0.00008 0.00011 0.00019 2.11752 A12 2.08952 0.00001 -0.00006 -0.00001 -0.00007 2.08945 A13 2.13150 0.00003 -0.00004 -0.00006 -0.00010 2.13139 A14 2.11302 -0.00002 0.00008 0.00004 0.00012 2.11314 A15 2.03867 -0.00001 -0.00004 0.00002 -0.00002 2.03865 A16 2.07483 -0.00003 0.00006 0.00005 0.00011 2.07495 A17 2.10190 0.00014 -0.00045 -0.00001 -0.00046 2.10145 A18 2.10621 -0.00010 0.00041 -0.00003 0.00038 2.10659 A19 2.84293 -0.00006 -0.00149 -0.00176 -0.00276 2.84017 A20 2.40112 0.00004 0.00196 0.00184 0.00309 2.40421 A21 1.91245 0.00002 0.00401 0.00464 0.00983 1.92228 A22 1.52762 0.00004 -0.00261 -0.00302 -0.00740 1.52022 A23 3.06815 -0.00008 -0.01293 -0.01158 -0.02467 3.04348 A24 1.61198 -0.00016 -0.00143 -0.00376 -0.00615 1.60583 A25 1.71889 0.00020 -0.00679 -0.00469 -0.01240 1.70649 A26 1.11074 -0.00015 0.00061 -0.00062 0.00110 1.11183 A27 1.25774 0.00019 -0.00434 -0.00079 -0.00417 1.25357 A28 1.30176 0.00052 -0.00458 0.00000 -0.00453 1.29723 A29 1.08038 0.00064 -0.00118 0.00043 -0.00081 1.07957 D1 0.00073 -0.00002 0.00029 0.00000 0.00029 0.00102 D2 3.13973 -0.00001 0.00014 0.00006 0.00019 3.13992 D3 -3.13871 0.00000 0.00011 0.00013 0.00025 -3.13847 D4 0.00029 0.00001 -0.00004 0.00018 0.00014 0.00043 D5 -0.00034 0.00002 -0.00029 -0.00003 -0.00032 -0.00066 D6 -3.11867 0.00003 -0.00172 -0.00063 -0.00235 -3.12102 D7 3.13918 0.00000 -0.00012 -0.00016 -0.00027 3.13891 D8 0.02086 0.00002 -0.00155 -0.00075 -0.00231 0.01855 D9 -0.00068 0.00000 -0.00003 0.00006 0.00003 -0.00064 D10 3.13903 0.00001 -0.00016 0.00004 -0.00011 3.13891 D11 -3.13964 -0.00001 0.00013 0.00001 0.00014 -3.13950 D12 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D13 0.00028 0.00001 -0.00022 -0.00009 -0.00032 -0.00004 D14 3.13975 0.00001 -0.00013 -0.00015 -0.00028 3.13947 D15 -3.13943 0.00000 -0.00010 -0.00007 -0.00017 -3.13960 D16 0.00004 0.00000 0.00000 -0.00013 -0.00013 -0.00009 D17 0.00011 -0.00001 0.00024 0.00007 0.00030 0.00042 D18 3.13810 0.00001 -0.00018 -0.00008 -0.00026 3.13784 D19 -3.13939 -0.00001 0.00014 0.00012 0.00026 -3.13913 D20 -0.00140 0.00001 -0.00028 -0.00002 -0.00030 -0.00170 D21 -0.00009 0.00000 0.00002 0.00000 0.00002 -0.00007 D22 3.11818 -0.00001 0.00145 0.00059 0.00204 3.12022 D23 -3.13822 -0.00002 0.00042 0.00014 0.00056 -3.13767 D24 -0.01995 -0.00003 0.00185 0.00073 0.00258 -0.01737 D25 1.50130 -0.00003 0.00067 0.00234 0.00313 1.50443 D26 -1.64856 -0.00001 0.00440 0.01026 0.01492 -1.63363 D27 -1.60360 0.00003 0.01162 0.01586 0.02709 -1.57651 D28 -1.61661 -0.00002 -0.00078 0.00173 0.00107 -1.61554 D29 1.51672 0.00000 0.00294 0.00965 0.01286 1.52958 D30 1.56167 0.00005 0.01016 0.01525 0.02503 1.58670 D31 -2.89422 0.00005 0.01759 0.01506 0.03244 -2.86178 D32 -2.63523 -0.00001 0.01530 0.01534 0.03031 -2.60492 D33 0.25818 0.00007 0.02084 0.01910 0.03965 0.29783 D34 0.51716 0.00001 0.01855 0.01938 0.03752 0.55469 D35 1.84464 0.00004 -0.05698 -0.05771 -0.11412 1.73053 D36 2.10111 -0.00009 -0.05865 -0.05752 -0.11569 1.98542 D37 -1.75644 0.00001 -0.01432 -0.00565 -0.01953 -1.77597 D38 -1.53506 -0.00005 -0.01222 -0.00320 -0.01586 -1.55092 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.196376 0.001800 NO RMS Displacement 0.031410 0.001200 NO Predicted change in Energy=-2.015334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 03:37:34 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778897 -0.191521 0.136951 2 6 0 0.058347 -0.007770 1.327395 3 6 0 0.159714 1.222952 2.002259 4 6 0 0.981513 2.230399 1.461874 5 6 0 1.673199 1.975250 0.267883 6 7 0 1.574776 0.782843 -0.386482 7 1 0 -0.388689 1.393651 2.924189 8 1 0 0.722691 -1.125884 -0.411692 9 1 0 -0.565246 -0.810051 1.708400 10 1 0 1.086502 3.194375 1.948866 11 1 0 2.313077 2.728226 -0.180600 12 47 0 2.672356 0.439745 -2.318459 13 47 0 3.284093 0.289478 -4.934957 14 47 0 5.252498 -0.472542 -3.156060 15 47 0 7.137602 -1.488198 -1.420946 16 47 0 8.006032 -0.886047 -3.923703 17 47 0 9.702564 0.639111 -5.617525 18 47 0 9.208800 -1.893495 -6.283790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403607 0.000000 3 C 2.421465 1.407264 0.000000 4 C 2.768063 2.424814 1.407949 0.000000 5 C 2.347726 2.768155 2.421704 1.403262 0.000000 6 N 1.362641 2.421157 2.811082 2.421529 1.363714 7 H 3.412436 2.171076 1.086204 2.171628 3.412565 8 H 1.084989 2.171625 3.414839 3.852515 3.313958 9 H 2.158415 1.085214 2.178307 3.420173 3.852743 10 H 3.852525 3.420097 2.179059 1.085096 2.157819 11 H 3.313529 3.852730 3.415801 2.172237 1.085151 12 Ag 3.164289 4.508388 5.059188 4.511796 3.169425 13 Ag 5.677290 7.050592 7.665382 7.070254 5.701434 14 Ag 5.562014 6.877251 7.444420 6.846350 5.525075 15 Ag 6.673946 7.736983 8.231621 7.748293 6.686354 16 Ag 8.318819 9.566143 10.056321 9.384057 8.115491 17 Ag 10.650623 11.902155 12.225709 11.344902 10.044600 18 Ag 10.732470 12.050597 12.659258 12.028718 10.708730 6 7 8 9 10 6 N 0.000000 7 H 3.897284 0.000000 8 H 2.090436 4.325658 0.000000 9 H 3.391982 2.523017 2.500665 0.000000 10 H 3.392308 2.523896 4.936520 4.338378 0.000000 11 H 2.090931 4.326702 4.175751 4.936849 2.501281 12 Ag 2.248317 6.145347 3.144542 5.315981 5.320994 13 Ag 4.884035 8.744981 5.387389 7.756325 7.788123 14 Ag 4.772021 8.501475 5.336437 7.590984 7.540694 15 Ag 6.096948 9.155889 6.503918 8.341856 8.360499 16 Ag 7.527162 11.070771 8.089425 10.256372 9.950719 17 Ag 9.666716 13.242491 10.528724 12.696345 11.748028 18 Ag 10.010961 13.700511 10.348180 12.672054 12.634666 11 12 13 14 15 11 H 0.000000 12 Ag 3.152248 0.000000 13 Ag 5.430863 2.691257 0.000000 14 Ag 5.266732 2.861988 2.760393 0.000000 15 Ag 6.526310 4.945798 5.509804 2.756047 0.000000 16 Ag 7.712556 5.725612 4.970030 2.888289 2.716716 17 Ag 9.408988 7.768360 6.464125 5.205542 5.358707 18 Ag 10.303408 7.993308 6.456537 5.239669 5.301074 16 17 18 16 Ag 0.000000 17 Ag 2.841366 0.000000 18 Ag 2.834011 2.664921 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2259650 0.0498470 0.0447880 Leave Link 202 at Fri Jul 18 03:37:45 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.6250674618 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 03:37:56 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4214 LenP2D= 17056. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1151 NPtTot= 220180 NUsed= 228310 NTot= 228342 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 03:38:11 2008, MaxMem= 1009254400 cpu: 16.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 03:38:22 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10283.8181800555 Leave Link 401 at Fri Jul 18 03:38:41 2008, MaxMem= 1009254400 cpu: 32.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228309 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850745. IEnd= 436273 IEndB= 436273 NGot=1009254400 MDV= 643618904 LenX= 643618904 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67486235267 DIIS: error= 8.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67486235267 IErMin= 1 ErrMin= 8.48D-04 ErrMax= 8.48D-04 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 1.04D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.09D-04 MaxDP=5.22D-03 OVMax= 4.95D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67519742849 Delta-E= -0.000335075814 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67519742849 IErMin= 2 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 1.04D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.689D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.688D-01 0.107D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=9.59D-04 DE=-3.35D-04 OVMax= 1.40D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67520109638 Delta-E= -0.000003667890 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67520109638 IErMin= 3 ErrMin= 5.72D-05 ErrMax= 5.72D-05 EMaxC= 1.00D-01 BMatC= 8.16D-07 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-01 0.522D+00 0.518D+00 Coeff: -0.398D-01 0.522D+00 0.518D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=5.09D-04 DE=-3.67D-06 OVMax= 7.99D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67520245546 Delta-E= -0.000001359078 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67520245546 IErMin= 4 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 8.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.136D+00 0.312D+00 0.564D+00 Coeff: -0.124D-01 0.136D+00 0.312D+00 0.564D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=9.01D-05 DE=-1.36D-06 OVMax= 1.14D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67520262709 Delta-E= -0.000000171636 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67520262709 IErMin= 5 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 1.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-02 0.164D-01 0.126D+00 0.297D+00 0.562D+00 Coeff: -0.245D-02 0.164D-01 0.126D+00 0.297D+00 0.562D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=4.70D-05 DE=-1.72D-07 OVMax= 6.79D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67520264765 Delta-E= -0.000000020562 Rises=F Damp=F DIIS: error= 7.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67520264765 IErMin= 6 ErrMin= 7.73D-06 ErrMax= 7.73D-06 EMaxC= 1.00D-01 BMatC= 5.98D-09 BMatP= 1.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-03-0.108D-01 0.420D-01 0.115D+00 0.384D+00 0.470D+00 Coeff: 0.259D-03-0.108D-01 0.420D-01 0.115D+00 0.384D+00 0.470D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.20D-07 MaxDP=2.11D-05 DE=-2.06D-08 OVMax= 2.10D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67520265391 Delta-E= -0.000000006254 Rises=F Damp=F DIIS: error= 8.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67520265391 IErMin= 7 ErrMin= 8.07D-07 ErrMax= 8.07D-07 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 5.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-03-0.582D-02 0.243D-02 0.162D-01 0.106D+00 0.197D+00 Coeff-Com: 0.684D+00 Coeff: 0.322D-03-0.582D-02 0.243D-02 0.162D-01 0.106D+00 0.197D+00 Coeff: 0.684D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=3.42D-06 DE=-6.25D-09 OVMax= 8.89D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67520265408 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 4.59D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67520265408 IErMin= 8 ErrMin= 4.59D-07 ErrMax= 4.59D-07 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03-0.248D-02-0.143D-02 0.285D-02 0.318D-01 0.716D-01 Coeff-Com: 0.379D+00 0.519D+00 Coeff: 0.157D-03-0.248D-02-0.143D-02 0.285D-02 0.318D-01 0.716D-01 Coeff: 0.379D+00 0.519D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.23D-08 MaxDP=1.66D-06 DE=-1.71D-10 OVMax= 2.66D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67520265412 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67520265412 IErMin= 9 ErrMin= 1.57D-07 ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 2.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-04-0.540D-03-0.115D-02-0.610D-03 0.254D-02 0.112D-01 Coeff-Com: 0.109D+00 0.255D+00 0.624D+00 Coeff: 0.411D-04-0.540D-03-0.115D-02-0.610D-03 0.254D-02 0.112D-01 Coeff: 0.109D+00 0.255D+00 0.624D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=4.40D-07 DE=-3.91D-11 OVMax= 7.66D-07 Cycle 10 Pass 1 IDiag 1: E= -1268.67520265412 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.63D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67520265412 IErMin=10 ErrMin= 6.63D-08 ErrMax= 6.63D-08 EMaxC= 1.00D-01 BMatC= 2.60D-13 BMatP= 1.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.520D-05-0.163D-04-0.446D-03-0.737D-03-0.189D-02-0.131D-02 Coeff-Com: 0.149D-01 0.745D-01 0.336D+00 0.579D+00 Coeff: 0.520D-05-0.163D-04-0.446D-03-0.737D-03-0.189D-02-0.131D-02 Coeff: 0.149D-01 0.745D-01 0.336D+00 0.579D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.96D-09 MaxDP=1.61D-07 DE=-1.36D-12 OVMax= 3.37D-07 SCF Done: E(RB+HF-LYP) = -1268.67520265 A.U. after 10 cycles Convg = 0.4959D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246957245617D+02 PE=-6.073342822506D+03 EE= 2.518346827828D+03 Leave Link 502 at Fri Jul 18 03:40:30 2008, MaxMem= 1009254400 cpu: 389.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4214 LenP2D= 17056. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 03:40:48 2008, MaxMem= 1009254400 cpu: 29.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 03:40:59 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 03:41:54 2008, MaxMem= 1009254400 cpu: 177.2 (Enter /share/apps//g03/l716.exe) Dipole = 9.70524492D+00 2.87547301D-02-5.07881957D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000463821 -0.000421802 0.000551495 2 6 -0.000019844 -0.000262761 -0.000257146 3 6 0.000003626 0.000346272 0.000185333 4 6 0.000107490 -0.000099970 -0.000150621 5 6 -0.000121885 0.000023675 -0.000054884 6 7 0.000342866 0.000381950 -0.000114952 7 1 0.000074419 -0.000019815 -0.000091582 8 1 0.000038381 0.000018985 -0.000024856 9 1 0.000081291 0.000075547 -0.000064000 10 1 -0.000023506 -0.000042096 0.000023104 11 1 -0.000023012 -0.000112945 0.000098173 12 47 0.000165708 0.000142306 -0.000244442 13 47 -0.000023951 -0.000032447 0.000017192 14 47 -0.000403928 0.000130287 0.000059381 15 47 0.000146594 -0.000254370 0.000529936 16 47 -0.000111716 0.000169108 -0.000100006 17 47 0.000092252 0.000001455 -0.000122649 18 47 0.000139036 -0.000043378 -0.000239475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551495 RMS 0.000201778 Leave Link 716 at Fri Jul 18 03:42:05 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000779244 RMS 0.000156514 Search for a local minimum. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 22 24 23 25 26 27 28 29 30 31 32 Trust test= 4.44D+00 RLast= 1.89D-01 DXMaxT set to 2.02D-01 Eigenvalues --- 0.00012 0.00115 0.00186 0.00234 0.00275 Eigenvalues --- 0.00746 0.01345 0.01471 0.01977 0.02006 Eigenvalues --- 0.02025 0.02056 0.02085 0.02111 0.02175 Eigenvalues --- 0.02272 0.02859 0.03990 0.05844 0.07197 Eigenvalues --- 0.07662 0.08944 0.09041 0.10072 0.10737 Eigenvalues --- 0.15495 0.16000 0.16001 0.16044 0.16151 Eigenvalues --- 0.16251 0.22020 0.22049 0.22827 0.23691 Eigenvalues --- 0.24207 0.35409 0.35547 0.35665 0.35830 Eigenvalues --- 0.37595 0.41778 0.41801 0.43260 0.47014 Eigenvalues --- 0.49400 0.51156 0.773571000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.94684832D-06. Quartic linear search produced a step of 0.74295. Iteration 1 RMS(Cart)= 0.03082591 RMS(Int)= 0.00396901 Iteration 2 RMS(Cart)= 0.00121685 RMS(Int)= 0.00087904 Iteration 3 RMS(Cart)= 0.00008965 RMS(Int)= 0.00087847 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00087847 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00087847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65243 -0.00025 0.00023 -0.00012 0.00011 2.65254 R2 2.57502 0.00057 -0.00054 0.00023 -0.00031 2.57470 R3 2.05033 0.00000 0.00001 -0.00001 0.00001 2.05034 R4 2.65934 0.00024 -0.00025 0.00011 -0.00014 2.65921 R5 2.05076 -0.00012 0.00015 -0.00004 0.00011 2.05086 R6 2.66064 -0.00010 0.00015 -0.00007 0.00008 2.66072 R7 2.05263 -0.00012 0.00014 -0.00004 0.00010 2.05272 R8 2.65178 -0.00018 0.00011 -0.00004 0.00007 2.65185 R9 2.05053 -0.00003 0.00005 -0.00001 0.00004 2.05057 R10 2.57705 -0.00016 0.00021 -0.00006 0.00016 2.57720 R11 2.05064 -0.00013 0.00015 -0.00004 0.00011 2.05075 R12 4.24870 0.00006 -0.00025 0.00016 -0.00009 4.24862 R13 5.08574 -0.00011 0.00179 -0.00117 0.00285 5.08859 R14 5.40837 -0.00016 -0.00051 0.00104 -0.00423 5.40415 R15 9.34620 0.00008 0.01942 0.01308 0.03606 9.38226 R16 5.21639 0.00003 -0.00058 0.00063 -0.00052 5.21586 R17 5.20817 0.00022 -0.00259 0.00283 -0.00284 5.20533 R18 5.13385 0.00030 -0.00116 0.00235 0.00124 5.13509 R19 10.12649 0.00018 0.00787 0.00542 0.01325 10.13974 R20 5.36940 0.00017 0.00054 0.00189 0.00249 5.37189 R21 5.03597 0.00007 0.00083 0.00055 0.00138 5.03735 A1 2.13178 -0.00006 0.00004 -0.00001 0.00003 2.13181 A2 2.11182 0.00008 -0.00019 0.00015 -0.00003 2.11179 A3 2.03958 -0.00002 0.00015 -0.00014 0.00001 2.03959 A4 2.07629 -0.00003 0.00001 0.00001 0.00002 2.07631 A5 2.08975 -0.00002 0.00003 -0.00003 0.00000 2.08975 A6 2.11714 0.00005 -0.00004 0.00002 -0.00001 2.11712 A7 2.07574 0.00001 0.00003 -0.00001 0.00002 2.07577 A8 2.10377 0.00000 0.00002 -0.00001 0.00001 2.10378 A9 2.10366 -0.00001 -0.00005 0.00002 -0.00003 2.10363 A10 2.07621 0.00007 -0.00009 0.00002 -0.00006 2.07615 A11 2.11752 -0.00008 0.00014 -0.00009 0.00005 2.11758 A12 2.08945 0.00001 -0.00005 0.00006 0.00001 2.08946 A13 2.13139 0.00005 -0.00008 0.00004 -0.00004 2.13136 A14 2.11314 -0.00003 0.00009 -0.00006 0.00003 2.11317 A15 2.03865 -0.00002 -0.00001 0.00002 0.00000 2.03865 A16 2.07495 -0.00005 0.00008 -0.00005 0.00004 2.07498 A17 2.10145 0.00017 -0.00034 0.00050 0.00016 2.10161 A18 2.10659 -0.00012 0.00028 -0.00046 -0.00017 2.10642 A19 2.84017 -0.00003 -0.00205 -0.00047 -0.00201 2.83816 A20 2.40421 0.00000 0.00230 0.00033 0.00185 2.40606 A21 1.92228 -0.00002 0.00731 0.00218 0.01076 1.93304 A22 1.52022 0.00005 -0.00550 -0.00189 -0.00931 1.51091 A23 3.04348 0.00001 -0.01833 -0.00469 -0.02267 3.02082 A24 1.60583 -0.00030 -0.00457 -0.00385 -0.00960 1.59623 A25 1.70649 0.00025 -0.00921 -0.00408 -0.01444 1.69205 A26 1.11183 -0.00026 0.00081 -0.00126 0.00088 1.11271 A27 1.25357 0.00026 -0.00310 -0.00110 -0.00292 1.25065 A28 1.29723 0.00056 -0.00336 -0.00062 -0.00395 1.29328 A29 1.07957 0.00078 -0.00060 0.00037 -0.00026 1.07931 D1 0.00102 -0.00003 0.00022 -0.00022 -0.00001 0.00102 D2 3.13992 -0.00002 0.00014 -0.00008 0.00006 3.13998 D3 -3.13847 0.00000 0.00018 -0.00002 0.00016 -3.13831 D4 0.00043 0.00001 0.00011 0.00012 0.00023 0.00066 D5 -0.00066 0.00003 -0.00024 0.00018 -0.00005 -0.00072 D6 -3.12102 0.00005 -0.00175 0.00047 -0.00128 -3.12230 D7 3.13891 0.00000 -0.00020 -0.00001 -0.00021 3.13870 D8 0.01855 0.00003 -0.00171 0.00028 -0.00144 0.01711 D9 -0.00064 0.00000 0.00003 0.00004 0.00007 -0.00058 D10 3.13891 0.00002 -0.00009 0.00018 0.00010 3.13901 D11 -3.13950 -0.00001 0.00010 -0.00010 0.00000 -3.13950 D12 0.00006 0.00000 -0.00001 0.00004 0.00003 0.00009 D13 -0.00004 0.00002 -0.00024 0.00017 -0.00007 -0.00011 D14 3.13947 0.00001 -0.00021 0.00008 -0.00012 3.13935 D15 -3.13960 0.00001 -0.00013 0.00003 -0.00010 -3.13970 D16 -0.00009 0.00000 -0.00010 -0.00006 -0.00015 -0.00024 D17 0.00042 -0.00002 0.00023 -0.00022 0.00001 0.00043 D18 3.13784 0.00001 -0.00019 0.00010 -0.00009 3.13775 D19 -3.13913 -0.00002 0.00020 -0.00013 0.00006 -3.13907 D20 -0.00170 0.00002 -0.00022 0.00019 -0.00004 -0.00174 D21 -0.00007 0.00000 0.00001 0.00004 0.00005 -0.00002 D22 3.12022 -0.00002 0.00152 -0.00023 0.00128 3.12151 D23 -3.13767 -0.00004 0.00041 -0.00027 0.00015 -3.13752 D24 -0.01737 -0.00006 0.00192 -0.00054 0.00138 -0.01599 D25 1.50443 -0.00004 0.00233 -0.00720 -0.00463 1.49980 D26 -1.63363 0.00001 0.01109 0.00256 0.01442 -1.61921 D27 -1.57651 0.00000 0.02013 0.00342 0.02253 -1.55398 D28 -1.61554 -0.00002 0.00079 -0.00691 -0.00588 -1.62142 D29 1.52958 0.00003 0.00955 0.00285 0.01318 1.54275 D30 1.58670 0.00002 0.01859 0.00370 0.02128 1.60798 D31 -2.86178 0.00007 0.02410 0.00672 0.03054 -2.83124 D32 -2.60492 -0.00004 0.02252 0.00617 0.02835 -2.57658 D33 0.29783 0.00008 0.02946 0.00990 0.03878 0.33661 D34 0.55469 -0.00003 0.02788 0.00935 0.03659 0.59127 D35 1.73053 0.00009 -0.08478 -0.02292 -0.10693 1.62360 D36 1.98542 -0.00013 -0.08595 -0.02354 -0.10884 1.87657 D37 -1.77597 -0.00004 -0.01451 -0.00372 -0.01797 -1.79394 D38 -1.55092 -0.00008 -0.01178 -0.00229 -0.01434 -1.56526 Item Value Threshold Converged? Maximum Force 0.000779 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.188156 0.001800 NO RMS Displacement 0.031221 0.001200 NO Predicted change in Energy=-4.815648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 03:42:16 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782069 -0.189831 0.144403 2 6 0 0.060093 0.000555 1.333005 3 6 0 0.158640 1.235847 1.999736 4 6 0 0.979078 2.241236 1.453369 5 6 0 1.672301 1.979346 0.261686 6 7 0 1.576589 0.782312 -0.384759 7 1 0 -0.390854 1.411665 2.920113 8 1 0 0.727885 -1.127886 -0.398115 9 1 0 -0.562395 -0.800352 1.718838 10 1 0 1.081831 3.208682 1.933963 11 1 0 2.311176 2.730512 -0.191378 12 47 0 2.678546 0.427728 -2.312112 13 47 0 3.289658 0.258008 -4.929118 14 47 0 5.249418 -0.509201 -3.143350 15 47 0 7.132696 -1.587766 -1.447037 16 47 0 8.004196 -0.896080 -3.926184 17 47 0 9.688600 0.688068 -5.579696 18 47 0 9.219200 -1.832321 -6.309762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403664 0.000000 3 C 2.421462 1.407191 0.000000 4 C 2.768085 2.424803 1.407992 0.000000 5 C 2.347678 2.768131 2.421730 1.403301 0.000000 6 N 1.362475 2.421078 2.811065 2.421610 1.363796 7 H 3.412492 2.171058 1.086255 2.171690 3.412638 8 H 1.084992 2.171659 3.414815 3.852542 3.313932 9 H 2.158510 1.085271 2.178280 3.420216 3.852776 10 H 3.852567 3.420113 2.179148 1.085117 2.157877 11 H 3.313505 3.852762 3.415906 2.172342 1.085209 12 Ag 3.164249 4.508398 5.059151 4.511746 3.169303 13 Ag 5.677074 7.050571 7.666059 7.071642 5.702920 14 Ag 5.555945 6.872168 7.443960 6.850587 5.530181 15 Ag 6.694577 7.763576 8.275898 7.806448 6.742398 16 Ag 8.320311 9.569315 10.060536 9.388005 8.117834 17 Ag 10.623667 11.872921 12.188847 11.301863 10.002509 18 Ag 10.748917 12.068992 12.671036 12.031613 10.708334 6 7 8 9 10 6 N 0.000000 7 H 3.897319 0.000000 8 H 2.090295 4.325682 0.000000 9 H 3.391932 2.522996 2.500718 0.000000 10 H 3.392422 2.523997 4.936566 4.338446 0.000000 11 H 2.091051 4.326858 4.175737 4.936936 2.501401 12 Ag 2.248272 6.145366 3.144582 5.316055 5.320935 13 Ag 4.884741 8.745714 5.386406 7.755885 7.789920 14 Ag 4.771531 8.501057 5.325725 7.583061 7.547883 15 Ag 6.133191 9.201760 6.506407 8.358063 8.429119 16 Ag 7.528135 11.075844 8.089852 10.259723 9.955377 17 Ag 9.633326 13.204762 10.509086 12.671499 11.699788 18 Ag 10.017558 13.713759 10.370450 12.696574 12.632795 11 12 13 14 15 11 H 0.000000 12 Ag 3.152029 0.000000 13 Ag 5.432944 2.692765 0.000000 14 Ag 5.276661 2.859751 2.760116 0.000000 15 Ag 6.593274 4.964879 5.504608 2.754544 0.000000 16 Ag 7.714365 5.720161 4.956275 2.889862 2.717372 17 Ag 9.361193 7.738588 6.446291 5.203419 5.365718 18 Ag 10.294410 7.991820 6.437012 5.247474 5.297113 16 17 18 16 Ag 0.000000 17 Ag 2.842683 0.000000 18 Ag 2.834471 2.665651 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2246665 0.0498721 0.0449147 Leave Link 202 at Fri Jul 18 03:42:27 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.5563930872 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 03:42:38 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4212 LenP2D= 17051. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1151 NPtTot= 220180 NUsed= 228310 NTot= 228342 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 03:42:53 2008, MaxMem= 1009254400 cpu: 17.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 03:43:03 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10283.7383051515 Leave Link 401 at Fri Jul 18 03:43:22 2008, MaxMem= 1009254400 cpu: 32.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228309 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850745. IEnd= 436273 IEndB= 436273 NGot=1009254400 MDV= 643618904 LenX= 643618904 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67491409432 DIIS: error= 5.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67491409432 IErMin= 1 ErrMin= 5.70D-04 ErrMax= 5.70D-04 EMaxC= 1.00D-01 BMatC= 9.14D-05 BMatP= 9.14D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.02D-04 MaxDP=4.81D-03 OVMax= 4.98D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67520731297 Delta-E= -0.000293218643 Rises=F Damp=F DIIS: error= 8.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67520731297 IErMin= 2 ErrMin= 8.60D-05 ErrMax= 8.60D-05 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 9.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-01 0.106D+01 Coeff: -0.642D-01 0.106D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.10D-05 MaxDP=8.96D-04 DE=-2.93D-04 OVMax= 1.38D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67521030266 Delta-E= -0.000002989691 Rises=F Damp=F DIIS: error= 5.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67521030266 IErMin= 3 ErrMin= 5.48D-05 ErrMax= 5.48D-05 EMaxC= 1.00D-01 BMatC= 7.82D-07 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-01 0.534D+00 0.504D+00 Coeff: -0.385D-01 0.534D+00 0.504D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=4.78D-04 DE=-2.99D-06 OVMax= 7.62D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67521170849 Delta-E= -0.000001405831 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67521170849 IErMin= 4 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 7.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.142D+00 0.296D+00 0.575D+00 Coeff: -0.122D-01 0.142D+00 0.296D+00 0.575D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=7.33D-05 DE=-1.41D-06 OVMax= 1.02D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67521184616 Delta-E= -0.000000137672 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67521184616 IErMin= 5 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-02 0.158D-01 0.117D+00 0.292D+00 0.577D+00 Coeff: -0.231D-02 0.158D-01 0.117D+00 0.292D+00 0.577D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=4.62D-05 DE=-1.38D-07 OVMax= 6.14D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67521186271 Delta-E= -0.000000016550 Rises=F Damp=F DIIS: error= 7.93D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67521186271 IErMin= 6 ErrMin= 7.93D-06 ErrMax= 7.93D-06 EMaxC= 1.00D-01 BMatC= 5.67D-09 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-03-0.119D-01 0.385D-01 0.112D+00 0.403D+00 0.458D+00 Coeff: 0.303D-03-0.119D-01 0.385D-01 0.112D+00 0.403D+00 0.458D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.07D-07 MaxDP=2.09D-05 DE=-1.65D-08 OVMax= 2.05D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67521186868 Delta-E= -0.000000005967 Rises=F Damp=F DIIS: error= 7.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67521186868 IErMin= 7 ErrMin= 7.49D-07 ErrMax= 7.49D-07 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 5.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-03-0.600D-02 0.184D-02 0.158D-01 0.107D+00 0.184D+00 Coeff-Com: 0.696D+00 Coeff: 0.321D-03-0.600D-02 0.184D-02 0.158D-01 0.107D+00 0.184D+00 Coeff: 0.696D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=2.94D-06 DE=-5.97D-09 OVMax= 8.53D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67521186886 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 3.60D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67521186886 IErMin= 8 ErrMin= 3.60D-07 ErrMax= 3.60D-07 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.222D-02-0.157D-02 0.235D-02 0.265D-01 0.585D-01 Coeff-Com: 0.351D+00 0.565D+00 Coeff: 0.137D-03-0.222D-02-0.157D-02 0.235D-02 0.265D-01 0.585D-01 Coeff: 0.351D+00 0.565D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.95D-08 MaxDP=1.60D-06 DE=-1.86D-10 OVMax= 2.49D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67521186889 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67521186889 IErMin= 9 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 9.51D-13 BMatP= 1.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-04-0.334D-03-0.104D-02-0.981D-03-0.546D-03 0.503D-02 Coeff-Com: 0.787D-01 0.253D+00 0.666D+00 Coeff: 0.279D-04-0.334D-03-0.104D-02-0.981D-03-0.546D-03 0.503D-02 Coeff: 0.787D-01 0.253D+00 0.666D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=4.40D-07 DE=-2.32D-11 OVMax= 6.62D-07 Cycle 10 Pass 1 IDiag 1: E= -1268.67521186887 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 1.05D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.67521186889 IErMin=10 ErrMin= 1.05D-08 ErrMax= 1.05D-08 EMaxC= 1.00D-01 BMatC= 4.98D-14 BMatP= 9.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-05 0.869D-04-0.184D-03-0.640D-03-0.233D-02-0.293D-02 Coeff-Com: -0.408D-02 0.375D-01 0.214D+00 0.759D+00 Coeff: -0.258D-05 0.869D-04-0.184D-03-0.640D-03-0.233D-02-0.293D-02 Coeff: -0.408D-02 0.375D-01 0.214D+00 0.759D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.79D-09 MaxDP=1.07D-07 DE= 1.77D-11 OVMax= 3.04D-07 SCF Done: E(RB+HF-LYP) = -1268.67521187 A.U. after 10 cycles Convg = 0.3791D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246954343778D+02 PE=-6.073207284431D+03 EE= 2.518280245097D+03 Leave Link 502 at Fri Jul 18 03:45:11 2008, MaxMem= 1009254400 cpu: 389.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4212 LenP2D= 17051. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 03:45:29 2008, MaxMem= 1009254400 cpu: 29.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 03:45:40 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 03:46:36 2008, MaxMem= 1009254400 cpu: 178.7 (Enter /share/apps//g03/l716.exe) Dipole = 9.70282750D+00 4.43483281D-02-5.08167383D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550120 -0.000497519 0.000601376 2 6 -0.000033714 -0.000337747 -0.000273768 3 6 0.000004082 0.000405253 0.000227291 4 6 0.000121928 -0.000114540 -0.000197447 5 6 -0.000139211 0.000024844 -0.000041555 6 7 0.000443024 0.000518211 -0.000100650 7 1 0.000090830 -0.000024641 -0.000121513 8 1 0.000044021 0.000014656 -0.000017802 9 1 0.000103262 0.000104044 -0.000082792 10 1 -0.000023311 -0.000058195 0.000020709 11 1 -0.000042065 -0.000146896 0.000120581 12 47 0.000080428 0.000160161 -0.000350371 13 47 -0.000073782 0.000011359 0.000137579 14 47 -0.000306925 0.000082003 -0.000106922 15 47 0.000232593 -0.000282138 0.000558096 16 47 -0.000144847 0.000186571 -0.000073426 17 47 0.000056338 -0.000040634 -0.000100690 18 47 0.000137469 -0.000004792 -0.000198696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601376 RMS 0.000229720 Leave Link 716 at Fri Jul 18 03:46:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000724559 RMS 0.000163834 Search for a local minimum. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 33 Trust test= 1.91D+00 RLast= 1.80D-01 DXMaxT set to 2.86D-01 Eigenvalues --- 0.00015 0.00113 0.00214 0.00237 0.00271 Eigenvalues --- 0.00716 0.01351 0.01581 0.01977 0.02006 Eigenvalues --- 0.02025 0.02056 0.02087 0.02112 0.02187 Eigenvalues --- 0.02267 0.02741 0.03962 0.06132 0.07290 Eigenvalues --- 0.07664 0.08856 0.08990 0.09828 0.10101 Eigenvalues --- 0.16000 0.16001 0.16032 0.16043 0.16236 Eigenvalues --- 0.16494 0.22019 0.22049 0.22802 0.23691 Eigenvalues --- 0.24127 0.35409 0.35547 0.35665 0.35830 Eigenvalues --- 0.37577 0.39966 0.41800 0.43311 0.46111 Eigenvalues --- 0.47785 0.51139 0.671951000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.45625862D-06. Quartic linear search produced a step of 0.70136. Iteration 1 RMS(Cart)= 0.03718773 RMS(Int)= 0.00293333 Iteration 2 RMS(Cart)= 0.00115563 RMS(Int)= 0.00069467 Iteration 3 RMS(Cart)= 0.00005174 RMS(Int)= 0.00069441 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00069441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65254 -0.00028 0.00007 -0.00015 -0.00008 2.65246 R2 2.57470 0.00068 -0.00022 0.00029 0.00007 2.57478 R3 2.05034 0.00000 0.00000 -0.00001 -0.00001 2.05033 R4 2.65921 0.00028 -0.00010 0.00016 0.00006 2.65927 R5 2.05086 -0.00017 0.00008 -0.00009 -0.00002 2.05085 R6 2.66072 -0.00011 0.00006 -0.00010 -0.00004 2.66068 R7 2.05272 -0.00015 0.00007 -0.00008 -0.00002 2.05271 R8 2.65185 -0.00023 0.00005 -0.00010 -0.00005 2.65180 R9 2.05057 -0.00005 0.00003 -0.00002 0.00001 2.05058 R10 2.57720 -0.00021 0.00011 -0.00008 0.00003 2.57723 R11 2.05075 -0.00018 0.00008 -0.00009 -0.00001 2.05073 R12 4.24862 0.00007 -0.00006 0.00016 0.00010 4.24872 R13 5.08859 -0.00017 0.00200 -0.00162 0.00201 5.09060 R14 5.40415 -0.00014 -0.00296 0.00201 -0.00442 5.39972 R15 9.38226 0.00014 0.02529 0.02061 0.04850 9.43076 R16 5.21586 0.00002 -0.00037 0.00067 -0.00014 5.21573 R17 5.20533 0.00026 -0.00199 0.00431 0.00004 5.20537 R18 5.13509 0.00025 0.00087 0.00321 0.00409 5.13918 R19 10.13974 0.00012 0.00929 -0.00023 0.00904 10.14878 R20 5.37189 0.00016 0.00174 0.00167 0.00343 5.37533 R21 5.03735 0.00003 0.00097 0.00066 0.00162 5.03897 A1 2.13181 -0.00007 0.00002 -0.00003 -0.00002 2.13179 A2 2.11179 0.00008 -0.00002 0.00020 0.00018 2.11197 A3 2.03959 -0.00001 0.00000 -0.00017 -0.00016 2.03942 A4 2.07631 -0.00004 0.00001 0.00001 0.00002 2.07633 A5 2.08975 -0.00001 0.00000 -0.00004 -0.00004 2.08971 A6 2.11712 0.00006 -0.00001 0.00003 0.00002 2.11715 A7 2.07577 0.00001 0.00002 -0.00001 0.00000 2.07577 A8 2.10378 0.00000 0.00001 0.00000 0.00001 2.10379 A9 2.10363 -0.00001 -0.00002 0.00001 -0.00001 2.10362 A10 2.07615 0.00009 -0.00004 0.00003 -0.00002 2.07614 A11 2.11758 -0.00009 0.00004 -0.00010 -0.00006 2.11752 A12 2.08946 0.00000 0.00001 0.00007 0.00008 2.08953 A13 2.13136 0.00006 -0.00003 0.00007 0.00004 2.13140 A14 2.11317 -0.00003 0.00002 -0.00008 -0.00006 2.11312 A15 2.03865 -0.00003 0.00000 0.00001 0.00001 2.03866 A16 2.07498 -0.00005 0.00003 -0.00006 -0.00003 2.07495 A17 2.10161 0.00016 0.00011 0.00085 0.00096 2.10257 A18 2.10642 -0.00011 -0.00012 -0.00080 -0.00092 2.10549 A19 2.83816 -0.00001 -0.00141 -0.00023 -0.00132 2.83684 A20 2.40606 -0.00003 0.00130 0.00010 0.00080 2.40686 A21 1.93304 -0.00005 0.00754 0.00292 0.01134 1.94438 A22 1.51091 0.00006 -0.00653 -0.00297 -0.01086 1.50005 A23 3.02082 0.00010 -0.01590 -0.00406 -0.01942 3.00140 A24 1.59623 -0.00039 -0.00673 -0.00606 -0.01384 1.58239 A25 1.69205 0.00024 -0.01013 -0.00562 -0.01679 1.67527 A26 1.11271 -0.00034 0.00062 -0.00146 0.00032 1.11303 A27 1.25065 0.00027 -0.00205 0.00059 -0.00027 1.25038 A28 1.29328 0.00044 -0.00277 0.00134 -0.00142 1.29186 A29 1.07931 0.00072 -0.00018 0.00074 0.00055 1.07986 D1 0.00102 -0.00003 0.00000 -0.00022 -0.00022 0.00080 D2 3.13998 -0.00002 0.00004 -0.00007 -0.00003 3.13995 D3 -3.13831 0.00000 0.00011 -0.00005 0.00007 -3.13824 D4 0.00066 0.00001 0.00016 0.00010 0.00026 0.00091 D5 -0.00072 0.00003 -0.00004 0.00022 0.00018 -0.00054 D6 -3.12230 0.00006 -0.00090 0.00088 -0.00002 -3.12232 D7 3.13870 0.00001 -0.00015 0.00005 -0.00010 3.13860 D8 0.01711 0.00003 -0.00101 0.00071 -0.00029 0.01682 D9 -0.00058 0.00000 0.00005 0.00002 0.00007 -0.00051 D10 3.13901 0.00002 0.00007 0.00015 0.00021 3.13923 D11 -3.13950 -0.00001 0.00000 -0.00013 -0.00013 -3.13963 D12 0.00009 0.00001 0.00002 0.00000 0.00002 0.00011 D13 -0.00011 0.00002 -0.00005 0.00017 0.00012 0.00001 D14 3.13935 0.00002 -0.00009 0.00006 -0.00003 3.13932 D15 -3.13970 0.00001 -0.00007 0.00004 -0.00003 -3.13973 D16 -0.00024 0.00000 -0.00011 -0.00007 -0.00017 -0.00041 D17 0.00043 -0.00002 0.00001 -0.00018 -0.00017 0.00026 D18 3.13775 0.00002 -0.00006 0.00011 0.00005 3.13780 D19 -3.13907 -0.00002 0.00004 -0.00007 -0.00003 -3.13909 D20 -0.00174 0.00002 -0.00002 0.00021 0.00019 -0.00155 D21 -0.00002 0.00000 0.00004 -0.00002 0.00002 0.00000 D22 3.12151 -0.00003 0.00090 -0.00066 0.00024 3.12175 D23 -3.13752 -0.00004 0.00010 -0.00029 -0.00019 -3.13770 D24 -0.01599 -0.00006 0.00097 -0.00093 0.00003 -0.01596 D25 1.49980 -0.00004 -0.00325 -0.00862 -0.01161 1.48818 D26 -1.61921 0.00003 0.01012 0.00330 0.01444 -1.60477 D27 -1.55398 -0.00004 0.01580 0.00285 0.01736 -1.53662 D28 -1.62142 -0.00001 -0.00413 -0.00796 -0.01182 -1.63325 D29 1.54275 0.00006 0.00924 0.00396 0.01423 1.55699 D30 1.60798 -0.00001 0.01493 0.00352 0.01715 1.62514 D31 -2.83124 0.00008 0.02142 0.01253 0.03373 -2.79751 D32 -2.57658 -0.00005 0.01988 0.01417 0.03383 -2.54274 D33 0.33661 0.00008 0.02720 0.01598 0.04254 0.37914 D34 0.59127 -0.00005 0.02566 0.01762 0.04264 0.63391 D35 1.62360 0.00013 -0.07499 -0.02272 -0.09703 1.52657 D36 1.87657 -0.00013 -0.07634 -0.02173 -0.09752 1.77906 D37 -1.79394 -0.00007 -0.01261 -0.00576 -0.01828 -1.81223 D38 -1.56526 -0.00008 -0.01006 -0.00063 -0.01076 -1.57602 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.200119 0.001800 NO RMS Displacement 0.037654 0.001200 NO Predicted change in Energy=-7.272632D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 03:46:58 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780993 -0.187836 0.152427 2 6 0 0.058095 0.013142 1.338676 3 6 0 0.158925 1.253106 1.996401 4 6 0 0.982447 2.252403 1.443596 5 6 0 1.676253 1.980058 0.254630 6 7 0 1.578398 0.778506 -0.383083 7 1 0 -0.391073 1.437021 2.914881 8 1 0 0.725181 -1.129651 -0.383363 9 1 0 -0.566703 -0.783414 1.729725 10 1 0 1.086973 3.223108 1.917195 11 1 0 2.317510 2.726301 -0.203163 12 47 0 2.682687 0.408904 -2.306336 13 47 0 3.291409 0.212605 -4.923137 14 47 0 5.240533 -0.563021 -3.129492 15 47 0 7.132013 -1.693664 -1.476746 16 47 0 7.997975 -0.904297 -3.930905 17 47 0 9.670741 0.750351 -5.529396 18 47 0 9.236370 -1.753098 -6.338308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403623 0.000000 3 C 2.421470 1.407224 0.000000 4 C 2.768116 2.424815 1.407969 0.000000 5 C 2.347701 2.768095 2.421675 1.403274 0.000000 6 N 1.362514 2.421065 2.811066 2.421628 1.363811 7 H 3.412484 2.171085 1.086246 2.171656 3.412575 8 H 1.084990 2.171727 3.414887 3.852565 3.313889 9 H 2.158440 1.085262 2.178316 3.420222 3.852730 10 H 3.852605 3.420111 2.179095 1.085122 2.157904 11 H 3.313536 3.852720 3.415827 2.172277 1.085202 12 Ag 3.165131 4.509015 5.059209 4.511240 3.168593 13 Ag 5.676610 7.050135 7.666492 7.073002 5.704550 14 Ag 5.549707 6.866887 7.442837 6.853541 5.533861 15 Ag 6.727346 7.802570 8.328875 7.868736 6.801413 16 Ag 8.322965 9.573498 10.061712 9.384436 8.111866 17 Ag 10.592022 11.837096 12.139399 11.241228 9.943791 18 Ag 10.773723 12.095306 12.684820 12.030350 10.703208 6 7 8 9 10 6 N 0.000000 7 H 3.897310 0.000000 8 H 2.090226 4.325765 0.000000 9 H 3.391904 2.523048 2.500797 0.000000 10 H 3.392471 2.523907 4.936595 4.338433 0.000000 11 H 2.091067 4.326762 4.175685 4.936885 2.501392 12 Ag 2.248324 6.145416 3.145918 5.316949 5.320175 13 Ag 4.885360 8.746108 5.384860 7.754847 7.791843 14 Ag 4.770082 8.499976 5.315138 7.575259 7.553534 15 Ag 6.176598 9.256588 6.523886 8.389294 8.499177 16 Ag 7.525279 11.078027 8.095021 10.266988 9.949759 17 Ag 9.590169 13.153609 10.489952 12.643280 11.629588 18 Ag 10.025880 13.729022 10.406267 12.733173 12.622545 11 12 13 14 15 11 H 0.000000 12 Ag 3.150717 0.000000 13 Ag 5.435558 2.693831 0.000000 14 Ag 5.284609 2.857411 2.760043 0.000000 15 Ag 6.658645 4.990542 5.501064 2.754564 0.000000 16 Ag 7.703569 5.711042 4.937991 2.891750 2.719538 17 Ag 9.292101 7.703090 6.430598 5.206844 5.370504 18 Ag 10.275001 7.992610 6.419444 5.261132 5.297795 16 17 18 16 Ag 0.000000 17 Ag 2.844500 0.000000 18 Ag 2.837195 2.666509 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2227511 0.0498899 0.0450663 Leave Link 202 at Fri Jul 18 03:47:09 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.2435857996 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 03:47:19 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4211 LenP2D= 17055. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1151 NPtTot= 220180 NUsed= 228310 NTot= 228342 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 03:47:35 2008, MaxMem= 1009254400 cpu: 17.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 03:47:46 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10284.0212889202 Leave Link 401 at Fri Jul 18 03:48:04 2008, MaxMem= 1009254400 cpu: 31.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228309 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850745. IEnd= 436273 IEndB= 436273 NGot=1009254400 MDV= 643618904 LenX= 643618904 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67482466256 DIIS: error= 7.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67482466256 IErMin= 1 ErrMin= 7.66D-04 ErrMax= 7.66D-04 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.27D-04 MaxDP=5.51D-03 OVMax= 6.04D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67521743910 Delta-E= -0.000392776534 Rises=F Damp=F DIIS: error= 8.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67521743910 IErMin= 2 ErrMin= 8.92D-05 ErrMax= 8.92D-05 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 1.29D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-01 0.106D+01 Coeff: -0.583D-01 0.106D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.67D-05 MaxDP=1.01D-03 DE=-3.93D-04 OVMax= 1.81D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67522068245 Delta-E= -0.000003243352 Rises=F Damp=F DIIS: error= 7.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67522068245 IErMin= 3 ErrMin= 7.70D-05 ErrMax= 7.70D-05 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-01 0.570D+00 0.468D+00 Coeff: -0.387D-01 0.570D+00 0.468D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=5.94D-04 DE=-3.24D-06 OVMax= 9.29D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67522337843 Delta-E= -0.000002695984 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67522337843 IErMin= 4 ErrMin= 2.34D-05 ErrMax= 2.34D-05 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.154D+00 0.239D+00 0.619D+00 Coeff: -0.122D-01 0.154D+00 0.239D+00 0.619D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=6.05D-05 DE=-2.70D-06 OVMax= 9.43D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.67522350761 Delta-E= -0.000000129176 Rises=F Damp=F DIIS: error= 6.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67522350761 IErMin= 5 ErrMin= 6.58D-06 ErrMax= 6.58D-06 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.230D-02 0.674D-01 0.262D+00 0.670D+00 Coeff: -0.109D-02 0.230D-02 0.674D-01 0.262D+00 0.670D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=3.44D-05 DE=-1.29D-07 OVMax= 6.27D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67522352223 Delta-E= -0.000000014625 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67522352223 IErMin= 5 ErrMin= 6.58D-06 ErrMax= 6.61D-06 EMaxC= 1.00D-01 BMatC= 4.37D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-03-0.122D-01 0.232D-01 0.113D+00 0.437D+00 0.439D+00 Coeff: 0.372D-03-0.122D-01 0.232D-01 0.113D+00 0.437D+00 0.439D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.04D-07 MaxDP=2.00D-05 DE=-1.46D-08 OVMax= 2.48D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67522352692 Delta-E= -0.000000004686 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67522352692 IErMin= 7 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 2.87D-10 BMatP= 4.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-03-0.667D-02 0.140D-02 0.214D-01 0.137D+00 0.242D+00 Coeff-Com: 0.604D+00 Coeff: 0.343D-03-0.667D-02 0.140D-02 0.214D-01 0.137D+00 0.242D+00 Coeff: 0.604D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=4.94D-06 DE=-4.69D-09 OVMax= 8.44D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67522352723 Delta-E= -0.000000000312 Rises=F Damp=F DIIS: error= 6.98D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67522352723 IErMin= 8 ErrMin= 6.98D-07 ErrMax= 6.98D-07 EMaxC= 1.00D-01 BMatC= 4.01D-11 BMatP= 2.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03-0.276D-02-0.162D-02 0.310D-02 0.387D-01 0.102D+00 Coeff-Com: 0.360D+00 0.500D+00 Coeff: 0.163D-03-0.276D-02-0.162D-02 0.310D-02 0.387D-01 0.102D+00 Coeff: 0.360D+00 0.500D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.60D-08 MaxDP=1.55D-06 DE=-3.12D-10 OVMax= 3.27D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67522352729 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67522352729 IErMin= 9 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 2.35D-12 BMatP= 4.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-04-0.510D-03-0.104D-02-0.108D-02-0.343D-04 0.177D-01 Coeff-Com: 0.101D+00 0.244D+00 0.641D+00 Coeff: 0.383D-04-0.510D-03-0.104D-02-0.108D-02-0.343D-04 0.177D-01 Coeff: 0.101D+00 0.244D+00 0.641D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=5.45D-07 DE=-5.41D-11 OVMax= 1.00D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67522352729 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.33D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67522352729 IErMin=10 ErrMin= 5.33D-08 ErrMax= 5.33D-08 EMaxC= 1.00D-01 BMatC= 3.99D-13 BMatP= 2.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D-05-0.247D-04-0.410D-03-0.106D-02-0.310D-02 0.725D-03 Coeff-Com: 0.210D-01 0.837D-01 0.352D+00 0.547D+00 Coeff: 0.609D-05-0.247D-04-0.410D-03-0.106D-02-0.310D-02 0.725D-03 Coeff: 0.210D-01 0.837D-01 0.352D+00 0.547D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.29D-09 MaxDP=2.39D-07 DE=-4.55D-12 OVMax= 4.13D-07 SCF Done: E(RB+HF-LYP) = -1268.67522353 A.U. after 10 cycles Convg = 0.6288D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246954110072D+02 PE=-6.072587298365D+03 EE= 2.517973078031D+03 Leave Link 502 at Fri Jul 18 03:49:53 2008, MaxMem= 1009254400 cpu: 389.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4211 LenP2D= 17055. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 03:50:11 2008, MaxMem= 1009254400 cpu: 29.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 03:50:22 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 03:51:17 2008, MaxMem= 1009254400 cpu: 177.3 (Enter /share/apps//g03/l716.exe) Dipole = 9.70201481D+00 6.84729474D-02-5.08163149D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000519961 -0.000459956 0.000509688 2 6 -0.000033074 -0.000328575 -0.000230097 3 6 0.000008489 0.000366817 0.000213631 4 6 0.000098052 -0.000100140 -0.000190393 5 6 -0.000129158 0.000010335 -0.000024594 6 7 0.000462756 0.000549106 -0.000059935 7 1 0.000082974 -0.000025455 -0.000117932 8 1 0.000043977 0.000006623 -0.000005894 9 1 0.000096849 0.000102925 -0.000079082 10 1 -0.000015943 -0.000060866 0.000017573 11 1 -0.000044067 -0.000141807 0.000114332 12 47 -0.000038654 0.000130154 -0.000390806 13 47 -0.000115407 0.000041633 0.000231198 14 47 -0.000097638 0.000050699 -0.000247197 15 47 0.000284115 -0.000256824 0.000391537 16 47 -0.000151806 0.000173307 -0.000007010 17 47 -0.000025954 -0.000138008 -0.000040200 18 47 0.000094450 0.000080032 -0.000084819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549106 RMS 0.000214105 Leave Link 716 at Fri Jul 18 03:51:28 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000638467 RMS 0.000137446 Search for a local minimum. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 33 34 Trust test= 1.60D+00 RLast= 1.74D-01 DXMaxT set to 4.04D-01 Eigenvalues --- 0.00014 0.00111 0.00224 0.00248 0.00305 Eigenvalues --- 0.00693 0.01350 0.01580 0.01977 0.02006 Eigenvalues --- 0.02024 0.02056 0.02085 0.02113 0.02167 Eigenvalues --- 0.02257 0.02614 0.04092 0.06080 0.07224 Eigenvalues --- 0.07643 0.08683 0.09172 0.09662 0.10345 Eigenvalues --- 0.16000 0.16000 0.16024 0.16074 0.16227 Eigenvalues --- 0.17142 0.22013 0.22048 0.22773 0.23674 Eigenvalues --- 0.24088 0.35409 0.35546 0.35666 0.35830 Eigenvalues --- 0.36972 0.38228 0.41800 0.43447 0.44700 Eigenvalues --- 0.47463 0.51148 0.600461000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.20045120D-05. Quartic linear search produced a step of 1.12124. Iteration 1 RMS(Cart)= 0.06888698 RMS(Int)= 0.00519065 Iteration 2 RMS(Cart)= 0.00298268 RMS(Int)= 0.00102946 Iteration 3 RMS(Cart)= 0.00012040 RMS(Int)= 0.00102811 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00102811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65246 -0.00024 -0.00009 -0.00018 -0.00026 2.65220 R2 2.57478 0.00064 0.00008 0.00042 0.00050 2.57528 R3 2.05033 0.00000 -0.00001 -0.00001 -0.00002 2.05031 R4 2.65927 0.00026 0.00007 0.00022 0.00029 2.65956 R5 2.05085 -0.00016 -0.00002 -0.00012 -0.00014 2.05071 R6 2.66068 -0.00010 -0.00005 -0.00013 -0.00018 2.66050 R7 2.05271 -0.00015 -0.00002 -0.00011 -0.00013 2.05258 R8 2.65180 -0.00022 -0.00006 -0.00015 -0.00020 2.65160 R9 2.05058 -0.00005 0.00001 -0.00002 -0.00001 2.05057 R10 2.57723 -0.00021 0.00003 -0.00011 -0.00008 2.57715 R11 2.05073 -0.00017 -0.00002 -0.00012 -0.00013 2.05060 R12 4.24872 0.00007 0.00011 0.00015 0.00026 4.24898 R13 5.09060 -0.00020 0.00226 -0.00186 0.00242 5.09302 R14 5.39972 -0.00006 -0.00496 0.00269 -0.00641 5.39332 R15 9.43076 0.00015 0.05438 0.02639 0.08389 9.51464 R16 5.21573 0.00002 -0.00015 0.00053 -0.00021 5.21552 R17 5.20537 0.00023 0.00004 0.00478 0.00201 5.20738 R18 5.13918 0.00010 0.00459 0.00252 0.00713 5.14631 R19 10.14878 0.00000 0.01014 -0.00610 0.00402 10.15280 R20 5.37533 0.00007 0.00385 -0.00025 0.00362 5.37895 R21 5.03897 -0.00007 0.00182 0.00001 0.00183 5.04080 A1 2.13179 -0.00007 -0.00002 -0.00006 -0.00008 2.13171 A2 2.11197 0.00007 0.00020 0.00025 0.00045 2.11242 A3 2.03942 0.00000 -0.00018 -0.00019 -0.00037 2.03906 A4 2.07633 -0.00005 0.00002 0.00001 0.00003 2.07636 A5 2.08971 0.00000 -0.00005 -0.00004 -0.00009 2.08962 A6 2.11715 0.00005 0.00003 0.00003 0.00006 2.11720 A7 2.07577 0.00001 0.00000 -0.00001 -0.00001 2.07576 A8 2.10379 0.00000 0.00001 0.00001 0.00002 2.10381 A9 2.10362 -0.00001 -0.00001 0.00000 -0.00001 2.10361 A10 2.07614 0.00009 -0.00002 0.00003 0.00001 2.07615 A11 2.11752 -0.00008 -0.00007 -0.00012 -0.00019 2.11733 A12 2.08953 -0.00001 0.00009 0.00009 0.00017 2.08970 A13 2.13140 0.00006 0.00005 0.00010 0.00015 2.13155 A14 2.11312 -0.00003 -0.00006 -0.00009 -0.00016 2.11296 A15 2.03866 -0.00003 0.00002 -0.00001 0.00001 2.03867 A16 2.07495 -0.00004 -0.00004 -0.00007 -0.00011 2.07484 A17 2.10257 0.00011 0.00108 0.00106 0.00214 2.10471 A18 2.10549 -0.00007 -0.00104 -0.00101 -0.00205 2.10345 A19 2.83684 0.00002 -0.00147 -0.00002 -0.00114 2.83571 A20 2.40686 -0.00005 0.00090 -0.00009 -0.00002 2.40684 A21 1.94438 -0.00007 0.01272 0.00368 0.01742 1.96180 A22 1.50005 0.00006 -0.01217 -0.00398 -0.01775 1.48230 A23 3.00140 0.00015 -0.02178 -0.00386 -0.02452 2.97688 A24 1.58239 -0.00043 -0.01552 -0.00875 -0.02615 1.55624 A25 1.67527 0.00013 -0.01882 -0.00824 -0.02899 1.64627 A26 1.11303 -0.00039 0.00036 -0.00162 0.00086 1.11389 A27 1.25038 0.00016 -0.00030 0.00187 0.00376 1.25414 A28 1.29186 0.00018 -0.00160 0.00220 0.00056 1.29241 A29 1.07986 0.00046 0.00062 0.00121 0.00187 1.08174 D1 0.00080 -0.00002 -0.00025 -0.00016 -0.00041 0.00039 D2 3.13995 -0.00001 -0.00003 -0.00005 -0.00008 3.13987 D3 -3.13824 -0.00001 0.00007 -0.00008 0.00000 -3.13824 D4 0.00091 0.00000 0.00029 0.00004 0.00032 0.00124 D5 -0.00054 0.00002 0.00020 0.00020 0.00040 -0.00014 D6 -3.12232 0.00005 -0.00002 0.00149 0.00147 -3.12084 D7 3.13860 0.00001 -0.00011 0.00012 0.00001 3.13861 D8 0.01682 0.00004 -0.00033 0.00141 0.00108 0.01790 D9 -0.00051 0.00000 0.00008 -0.00003 0.00005 -0.00047 D10 3.13923 0.00001 0.00024 0.00010 0.00034 3.13956 D11 -3.13963 -0.00001 -0.00014 -0.00014 -0.00028 -3.13991 D12 0.00011 0.00000 0.00002 -0.00001 0.00001 0.00012 D13 0.00001 0.00002 0.00013 0.00017 0.00030 0.00031 D14 3.13932 0.00001 -0.00003 0.00011 0.00008 3.13940 D15 -3.13973 0.00001 -0.00003 0.00004 0.00001 -3.13972 D16 -0.00041 0.00000 -0.00019 -0.00002 -0.00022 -0.00063 D17 0.00026 -0.00001 -0.00019 -0.00013 -0.00032 -0.00006 D18 3.13780 0.00002 0.00005 0.00016 0.00021 3.13801 D19 -3.13909 -0.00001 -0.00003 -0.00007 -0.00010 -3.13919 D20 -0.00155 0.00002 0.00021 0.00022 0.00043 -0.00112 D21 0.00000 -0.00001 0.00002 -0.00005 -0.00003 -0.00003 D22 3.12175 -0.00003 0.00027 -0.00132 -0.00105 3.12069 D23 -3.13770 -0.00003 -0.00021 -0.00033 -0.00054 -3.13824 D24 -0.01596 -0.00006 0.00004 -0.00160 -0.00156 -0.01752 D25 1.48818 -0.00001 -0.01302 -0.00596 -0.01847 1.46971 D26 -1.60477 0.00004 0.01619 0.00503 0.02352 -1.58125 D27 -1.53662 -0.00005 0.01947 0.00378 0.02044 -1.51617 D28 -1.63325 0.00002 -0.01326 -0.00466 -0.01741 -1.65065 D29 1.55699 0.00007 0.01596 0.00633 0.02458 1.58157 D30 1.62514 -0.00002 0.01923 0.00508 0.02151 1.64665 D31 -2.79751 0.00010 0.03782 0.02256 0.06011 -2.73740 D32 -2.54274 -0.00004 0.03793 0.02547 0.06320 -2.47954 D33 0.37914 0.00009 0.04769 0.02549 0.07195 0.45109 D34 0.63391 -0.00005 0.04781 0.02839 0.07504 0.70895 D35 1.52657 0.00015 -0.10879 -0.01823 -0.12593 1.40065 D36 1.77906 -0.00010 -0.10934 -0.01667 -0.12518 1.65388 D37 -1.81223 -0.00007 -0.02050 -0.01056 -0.03092 -1.84315 D38 -1.57602 -0.00005 -0.01207 -0.00089 -0.01309 -1.58911 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.328657 0.001800 NO RMS Displacement 0.069998 0.001200 NO Predicted change in Energy=-1.090415D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 03:51:39 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775378 -0.184879 0.165603 2 6 0 0.053972 0.038113 1.348656 3 6 0 0.165752 1.285740 1.990247 4 6 0 0.998365 2.270211 1.424842 5 6 0 1.689751 1.976290 0.239738 6 7 0 1.581445 0.767542 -0.382405 7 1 0 -0.382620 1.486486 2.906091 8 1 0 0.711558 -1.132912 -0.358173 9 1 0 -0.577837 -0.747688 1.749860 10 1 0 1.111398 3.245956 1.885950 11 1 0 2.337912 2.710699 -0.227211 12 47 0 2.682896 0.368380 -2.301534 13 47 0 3.282799 0.125826 -4.917811 14 47 0 5.212699 -0.673478 -3.113973 15 47 0 7.128221 -1.867582 -1.533348 16 47 0 7.978999 -0.912937 -3.937770 17 47 0 9.633642 0.865315 -5.421706 18 47 0 9.274396 -1.600559 -6.373455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403484 0.000000 3 C 2.421506 1.407376 0.000000 4 C 2.768189 2.424859 1.407875 0.000000 5 C 2.347812 2.768032 2.421511 1.403166 0.000000 6 N 1.362777 2.421118 2.811084 2.421597 1.363768 7 H 3.412433 2.171175 1.086177 2.171507 3.412340 8 H 1.084980 2.171861 3.415092 3.852615 3.313834 9 H 2.158198 1.085187 2.178426 3.420199 3.852594 10 H 3.852678 3.420101 2.178892 1.085116 2.157906 11 H 3.313637 3.852591 3.415540 2.172026 1.085132 12 Ag 3.167251 4.510455 5.059343 4.510042 3.166982 13 Ag 5.676688 7.049938 7.666985 7.074339 5.706342 14 Ag 5.539328 6.858124 7.440649 6.857605 5.538935 15 Ag 6.787969 7.872904 8.416361 7.965384 6.891744 16 Ag 8.322252 9.573758 10.050990 9.360517 8.084172 17 Ag 10.525671 11.759768 12.031407 11.109318 9.817923 18 Ag 10.816503 12.138058 12.698411 12.012035 10.679655 6 7 8 9 10 6 N 0.000000 7 H 3.897260 0.000000 8 H 2.090220 4.325955 0.000000 9 H 3.391899 2.523195 2.500948 0.000000 10 H 3.392478 2.523591 4.936643 4.338344 0.000000 11 H 2.090977 4.326381 4.175587 4.936684 2.501257 12 Ag 2.248462 6.145479 3.149080 5.319002 5.318371 13 Ag 4.886340 8.746436 5.383865 7.754056 7.793674 14 Ag 4.766970 8.497894 5.297715 7.562584 7.561868 15 Ag 6.247821 9.347252 6.564628 8.450855 8.604767 16 Ag 7.509549 11.068529 8.104172 10.275986 9.918470 17 Ag 9.499579 13.040842 10.451597 12.582029 11.475972 18 Ag 10.034046 13.744009 10.474947 12.797740 12.583363 11 12 13 14 15 11 H 0.000000 12 Ag 3.147744 0.000000 13 Ag 5.438392 2.695111 0.000000 14 Ag 5.296267 2.854019 2.759933 0.000000 15 Ag 6.753792 5.034933 5.496865 2.755627 0.000000 16 Ag 7.662953 5.689266 4.908543 2.896273 2.723310 17 Ag 9.144173 7.635136 6.413576 5.219029 5.372633 18 Ag 10.221452 7.994069 6.403010 5.289716 5.301321 16 17 18 16 Ag 0.000000 17 Ag 2.846417 0.000000 18 Ag 2.843139 2.667475 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2185050 0.0499436 0.0453952 Leave Link 202 at Fri Jul 18 03:51:50 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1660.7533183511 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 03:52:01 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4213 LenP2D= 17065. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 226 227 227 227. Leave Link 302 at Fri Jul 18 03:52:16 2008, MaxMem= 1009254400 cpu: 18.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 03:52:27 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10284.5958208134 Leave Link 401 at Fri Jul 18 03:52:46 2008, MaxMem= 1009254400 cpu: 32.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67384505687 DIIS: error= 1.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67384505687 IErMin= 1 ErrMin= 1.69D-03 ErrMax= 1.69D-03 EMaxC= 1.00D-01 BMatC= 4.73D-04 BMatP= 4.73D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.149 Goal= None Shift= 0.000 GapD= 0.149 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.04D-04 MaxDP=9.16D-03 OVMax= 1.04D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.67521317796 Delta-E= -0.001368121085 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67521317796 IErMin= 2 ErrMin= 1.93D-04 ErrMax= 1.93D-04 EMaxC= 1.00D-01 BMatC= 5.87D-06 BMatP= 4.73D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: -0.564D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.563D-01 0.106D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.73D-05 MaxDP=1.92D-03 DE=-1.37D-03 OVMax= 3.49D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67522276934 Delta-E= -0.000009591380 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67522276934 IErMin= 3 ErrMin= 1.86D-04 ErrMax= 1.86D-04 EMaxC= 1.00D-01 BMatC= 6.41D-06 BMatP= 5.87D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: -0.392D-01 0.585D+00 0.454D+00 Coeff-En: 0.000D+00 0.203D+00 0.797D+00 Coeff: -0.391D-01 0.584D+00 0.455D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=1.14D-03 DE=-9.59D-06 OVMax= 1.74D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67523361537 Delta-E= -0.000010846037 Rises=F Damp=F DIIS: error= 4.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67523361537 IErMin= 4 ErrMin= 4.31D-05 ErrMax= 4.31D-05 EMaxC= 1.00D-01 BMatC= 3.96D-07 BMatP= 5.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-01 0.163D+00 0.220D+00 0.630D+00 Coeff: -0.126D-01 0.163D+00 0.220D+00 0.630D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.69D-06 MaxDP=1.07D-04 DE=-1.08D-05 OVMax= 1.95D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67523401263 Delta-E= -0.000000397262 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67523401263 IErMin= 5 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 3.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.865D-03 0.542D-03 0.522D-01 0.257D+00 0.691D+00 Coeff: -0.865D-03 0.542D-03 0.522D-01 0.257D+00 0.691D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=5.44D-05 DE=-3.97D-07 OVMax= 1.12D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.67523406426 Delta-E= -0.000000051626 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67523406426 IErMin= 6 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 8.05D-09 BMatP= 3.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-03-0.121D-01 0.143D-01 0.999D-01 0.398D+00 0.500D+00 Coeff: 0.454D-03-0.121D-01 0.143D-01 0.999D-01 0.398D+00 0.500D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.37D-07 MaxDP=2.68D-05 DE=-5.16D-08 OVMax= 5.61D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67523407375 Delta-E= -0.000000009491 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67523407375 IErMin= 7 ErrMin= 3.15D-06 ErrMax= 3.15D-06 EMaxC= 1.00D-01 BMatC= 6.60D-10 BMatP= 8.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-03-0.570D-02-0.840D-03 0.145D-01 0.108D+00 0.262D+00 Coeff-Com: 0.622D+00 Coeff: 0.310D-03-0.570D-02-0.840D-03 0.145D-01 0.108D+00 0.262D+00 Coeff: 0.622D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=5.25D-06 DE=-9.49D-09 OVMax= 1.30D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.67523407454 Delta-E= -0.000000000793 Rises=F Damp=F DIIS: error= 8.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67523407454 IErMin= 8 ErrMin= 8.08D-07 ErrMax= 8.08D-07 EMaxC= 1.00D-01 BMatC= 8.82D-11 BMatP= 6.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-03-0.244D-02-0.164D-02 0.222D-02 0.315D-01 0.113D+00 Coeff-Com: 0.371D+00 0.486D+00 Coeff: 0.148D-03-0.244D-02-0.164D-02 0.222D-02 0.315D-01 0.113D+00 Coeff: 0.371D+00 0.486D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.90D-08 MaxDP=2.82D-06 DE=-7.93D-10 OVMax= 4.48D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67523407466 Delta-E= -0.000000000117 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67523407466 IErMin= 9 ErrMin= 3.25D-07 ErrMax= 3.25D-07 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 8.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-04-0.512D-03-0.948D-03-0.133D-02-0.389D-03 0.236D-01 Coeff-Com: 0.123D+00 0.293D+00 0.564D+00 Coeff: 0.383D-04-0.512D-03-0.948D-03-0.133D-02-0.389D-03 0.236D-01 Coeff: 0.123D+00 0.293D+00 0.564D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=9.74D-07 DE=-1.17D-10 OVMax= 1.26D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67523407467 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 9.69D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67523407467 IErMin=10 ErrMin= 9.69D-08 ErrMax= 9.69D-08 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 1.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-05-0.346D-04-0.377D-03-0.120D-02-0.339D-02 0.199D-02 Coeff-Com: 0.311D-01 0.121D+00 0.339D+00 0.512D+00 Coeff: 0.657D-05-0.346D-04-0.377D-03-0.120D-02-0.339D-02 0.199D-02 Coeff: 0.311D-01 0.121D+00 0.339D+00 0.512D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=4.04D-07 DE=-1.41D-11 OVMax= 6.68D-07 Cycle 11 Pass 1 IDiag 1: E= -1268.67523407468 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.57D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.67523407468 IErMin=11 ErrMin= 2.57D-08 ErrMax= 2.57D-08 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 1.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-05 0.659D-04-0.338D-04-0.430D-03-0.170D-02-0.262D-02 Coeff-Com: -0.295D-02 0.202D-01 0.824D-01 0.248D+00 0.657D+00 Coeff: -0.274D-05 0.659D-04-0.338D-04-0.430D-03-0.170D-02-0.262D-02 Coeff: -0.295D-02 0.202D-01 0.824D-01 0.248D+00 0.657D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.69D-09 MaxDP=7.91D-08 DE=-1.36D-12 OVMax= 2.40D-07 SCF Done: E(RB+HF-LYP) = -1268.67523407 A.U. after 11 cycles Convg = 0.3687D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246956720701D+02 PE=-6.071616412194D+03 EE= 2.517492187698D+03 Leave Link 502 at Fri Jul 18 03:54:42 2008, MaxMem= 1009254400 cpu: 415.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4213 LenP2D= 17065. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 03:55:00 2008, MaxMem= 1009254400 cpu: 29.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 03:55:11 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 03:56:06 2008, MaxMem= 1009254400 cpu: 178.2 (Enter /share/apps//g03/l716.exe) Dipole = 9.70090318D+00 1.19714385D-01-5.07202417D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000352688 -0.000296257 0.000258261 2 6 -0.000021018 -0.000230221 -0.000120561 3 6 0.000017431 0.000217284 0.000140044 4 6 0.000031034 -0.000052985 -0.000123583 5 6 -0.000091199 -0.000024081 -0.000004602 6 7 0.000397523 0.000477556 0.000009272 7 1 0.000049572 -0.000023879 -0.000080410 8 1 0.000037136 -0.000006340 0.000011907 9 1 0.000061630 0.000073177 -0.000052647 10 1 -0.000000230 -0.000052060 0.000011994 11 1 -0.000029871 -0.000098790 0.000080137 12 47 -0.000232440 0.000042323 -0.000384151 13 47 -0.000184392 0.000059173 0.000345813 14 47 0.000375726 0.000065188 -0.000448176 15 47 0.000285087 -0.000160604 0.000080195 16 47 -0.000166521 0.000111944 0.000104492 17 47 -0.000165386 -0.000424498 -0.000000879 18 47 -0.000011395 0.000323069 0.000172894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477556 RMS 0.000196468 Leave Link 716 at Fri Jul 18 03:56:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000501950 RMS 0.000125052 Search for a local minimum. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 Trust test= 9.67D-01 RLast= 2.52D-01 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00043 0.00110 0.00225 0.00249 0.00296 Eigenvalues --- 0.00668 0.01348 0.01563 0.01977 0.02006 Eigenvalues --- 0.02023 0.02056 0.02079 0.02113 0.02146 Eigenvalues --- 0.02254 0.02505 0.04227 0.05846 0.06752 Eigenvalues --- 0.07635 0.08542 0.09018 0.09916 0.11016 Eigenvalues --- 0.15986 0.16000 0.16004 0.16068 0.16223 Eigenvalues --- 0.17125 0.22011 0.22047 0.22717 0.23660 Eigenvalues --- 0.24118 0.35408 0.35547 0.35668 0.35830 Eigenvalues --- 0.37187 0.39079 0.41800 0.43581 0.44410 Eigenvalues --- 0.47417 0.51170 0.578551000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.01915176D-05. Quartic linear search produced a step of -0.18430. Iteration 1 RMS(Cart)= 0.00632052 RMS(Int)= 0.00013236 Iteration 2 RMS(Cart)= 0.00016625 RMS(Int)= 0.00008975 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65220 -0.00014 0.00005 -0.00025 -0.00020 2.65200 R2 2.57528 0.00042 -0.00009 0.00058 0.00049 2.57576 R3 2.05031 0.00000 0.00000 -0.00001 -0.00001 2.05031 R4 2.65956 0.00015 -0.00005 0.00027 0.00022 2.65977 R5 2.05071 -0.00011 0.00003 -0.00019 -0.00017 2.05054 R6 2.66050 -0.00006 0.00003 -0.00016 -0.00013 2.66037 R7 2.05258 -0.00010 0.00002 -0.00017 -0.00015 2.05243 R8 2.65160 -0.00014 0.00004 -0.00020 -0.00016 2.65143 R9 2.05057 -0.00004 0.00000 -0.00005 -0.00005 2.05052 R10 2.57715 -0.00017 0.00002 -0.00019 -0.00017 2.57697 R11 2.05060 -0.00012 0.00002 -0.00019 -0.00017 2.05043 R12 4.24898 0.00004 -0.00005 0.00017 0.00012 4.24910 R13 5.09302 -0.00022 -0.00045 -0.00327 -0.00388 5.08914 R14 5.39332 0.00010 0.00118 0.00445 0.00593 5.39925 R15 9.51464 0.00014 -0.01546 0.01371 -0.00197 9.51267 R16 5.21552 0.00001 0.00004 0.00103 0.00111 5.21663 R17 5.20738 0.00011 -0.00037 0.00588 0.00571 5.21310 R18 5.14631 -0.00019 -0.00131 0.00193 0.00063 5.14693 R19 10.15280 -0.00019 -0.00074 -0.00324 -0.00399 10.14881 R20 5.37895 -0.00009 -0.00067 0.00085 0.00020 5.37914 R21 5.04080 -0.00035 -0.00034 -0.00159 -0.00193 5.03887 A1 2.13171 -0.00005 0.00002 -0.00005 -0.00003 2.13167 A2 2.11242 0.00004 -0.00008 0.00024 0.00016 2.11258 A3 2.03906 0.00001 0.00007 -0.00019 -0.00013 2.03893 A4 2.07636 -0.00004 -0.00001 -0.00002 -0.00003 2.07633 A5 2.08962 0.00001 0.00002 -0.00005 -0.00003 2.08959 A6 2.11720 0.00003 -0.00001 0.00007 0.00006 2.11727 A7 2.07576 0.00001 0.00000 -0.00001 -0.00001 2.07575 A8 2.10381 0.00000 0.00000 0.00000 -0.00001 2.10380 A9 2.10361 -0.00001 0.00000 0.00002 0.00002 2.10363 A10 2.07615 0.00006 0.00000 0.00008 0.00008 2.07623 A11 2.11733 -0.00005 0.00003 -0.00017 -0.00013 2.11720 A12 2.08970 -0.00001 -0.00003 0.00008 0.00005 2.08976 A13 2.13155 0.00004 -0.00003 0.00009 0.00006 2.13162 A14 2.11296 -0.00001 0.00003 -0.00009 -0.00007 2.11289 A15 2.03867 -0.00002 0.00000 0.00001 0.00000 2.03867 A16 2.07484 -0.00002 0.00002 -0.00009 -0.00007 2.07477 A17 2.10471 -0.00001 -0.00039 0.00087 0.00048 2.10519 A18 2.10345 0.00003 0.00038 -0.00081 -0.00044 2.10301 A19 2.83571 0.00005 0.00021 0.00019 0.00038 2.83609 A20 2.40684 -0.00006 0.00000 -0.00032 -0.00025 2.40659 A21 1.96180 -0.00008 -0.00321 0.00036 -0.00293 1.95887 A22 1.48230 0.00003 0.00327 -0.00068 0.00271 1.48501 A23 2.97688 0.00016 0.00452 0.00137 0.00588 2.98276 A24 1.55624 -0.00050 0.00482 -0.00588 -0.00086 1.55538 A25 1.64627 -0.00014 0.00534 -0.00154 0.00399 1.65027 A26 1.11389 -0.00048 -0.00016 -0.00318 -0.00355 1.11034 A27 1.25414 -0.00013 -0.00069 0.00232 0.00140 1.25554 A28 1.29241 -0.00032 -0.00010 0.00186 0.00178 1.29419 A29 1.08174 -0.00006 -0.00035 0.00112 0.00075 1.08249 D1 0.00039 0.00000 0.00008 -0.00031 -0.00023 0.00015 D2 3.13987 0.00000 0.00002 -0.00012 -0.00011 3.13976 D3 -3.13824 -0.00001 0.00000 -0.00020 -0.00020 -3.13845 D4 0.00124 -0.00001 -0.00006 -0.00002 -0.00008 0.00116 D5 -0.00014 0.00001 -0.00007 0.00031 0.00023 0.00010 D6 -3.12084 0.00004 -0.00027 0.00205 0.00178 -3.11907 D7 3.13861 0.00001 0.00000 0.00021 0.00020 3.13881 D8 0.01790 0.00004 -0.00020 0.00195 0.00175 0.01965 D9 -0.00047 -0.00001 -0.00001 0.00000 -0.00001 -0.00047 D10 3.13956 0.00000 -0.00006 0.00020 0.00014 3.13971 D11 -3.13991 0.00000 0.00005 -0.00019 -0.00014 -3.14005 D12 0.00012 0.00000 0.00000 0.00002 0.00001 0.00013 D13 0.00031 0.00000 -0.00006 0.00029 0.00024 0.00055 D14 3.13940 0.00001 -0.00001 0.00025 0.00024 3.13964 D15 -3.13972 0.00000 0.00000 0.00009 0.00009 -3.13963 D16 -0.00063 0.00001 0.00004 0.00005 0.00009 -0.00054 D17 -0.00006 0.00000 0.00006 -0.00031 -0.00025 -0.00031 D18 3.13801 0.00001 -0.00004 0.00029 0.00025 3.13826 D19 -3.13919 0.00000 0.00002 -0.00026 -0.00024 -3.13944 D20 -0.00112 0.00000 -0.00008 0.00034 0.00026 -0.00086 D21 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00002 D22 3.12069 -0.00004 0.00019 -0.00171 -0.00152 3.11918 D23 -3.13824 -0.00002 0.00010 -0.00057 -0.00047 -3.13871 D24 -0.01752 -0.00005 0.00029 -0.00229 -0.00200 -0.01952 D25 1.46971 0.00002 0.00340 -0.00613 -0.00277 1.46694 D26 -1.58125 0.00003 -0.00433 -0.00106 -0.00562 -1.58687 D27 -1.51617 -0.00005 -0.00377 -0.00303 -0.00653 -1.52270 D28 -1.65065 0.00005 0.00321 -0.00437 -0.00121 -1.65186 D29 1.58157 0.00006 -0.00453 0.00070 -0.00406 1.57751 D30 1.64665 -0.00002 -0.00396 -0.00127 -0.00496 1.64168 D31 -2.73740 0.00008 -0.01108 0.00814 -0.00291 -2.74031 D32 -2.47954 -0.00008 -0.01165 0.00889 -0.00277 -2.48231 D33 0.45109 0.00005 -0.01326 0.00904 -0.00409 0.44700 D34 0.70895 -0.00011 -0.01383 0.00979 -0.00396 0.70500 D35 1.40065 0.00020 0.02321 0.00271 0.02584 1.42649 D36 1.65388 -0.00003 0.02307 0.00193 0.02492 1.67880 D37 -1.84315 0.00003 0.00570 0.00851 0.01415 -1.82900 D38 -1.58911 0.00006 0.00241 0.01261 0.01507 -1.57404 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.030710 0.001800 NO RMS Displacement 0.006462 0.001200 NO Predicted change in Energy=-6.187553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 03:56:28 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773636 -0.186004 0.164967 2 6 0 0.052025 0.037891 1.347597 3 6 0 0.165729 1.285225 1.989673 4 6 0 1.000416 2.268288 1.425041 5 6 0 1.691699 1.973668 0.240155 6 7 0 1.581661 0.765441 -0.382494 7 1 0 -0.382642 1.486629 2.905279 8 1 0 0.708657 -1.133755 -0.359166 9 1 0 -0.581273 -0.746894 1.748199 10 1 0 1.115050 3.243553 1.886705 11 1 0 2.341547 2.706991 -0.225947 12 47 0 2.681300 0.367173 -2.302922 13 47 0 3.279087 0.125442 -4.917646 14 47 0 5.215673 -0.669864 -3.118311 15 47 0 7.132391 -1.851331 -1.524422 16 47 0 7.977620 -0.906095 -3.934885 17 47 0 9.646044 0.856893 -5.421801 18 47 0 9.260107 -1.602727 -6.376421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403376 0.000000 3 C 2.421491 1.407492 0.000000 4 C 2.768170 2.424895 1.407808 0.000000 5 C 2.347909 2.768066 2.421436 1.403078 0.000000 6 N 1.363035 2.421225 2.811088 2.421483 1.363676 7 H 3.412329 2.171209 1.086098 2.171393 3.412182 8 H 1.084975 2.171857 3.415155 3.852586 3.313855 9 H 2.158009 1.085098 2.178493 3.420160 3.852539 10 H 3.852637 3.420077 2.178729 1.085088 2.157837 11 H 3.313696 3.852538 3.415344 2.171832 1.085042 12 Ag 3.167911 4.510853 5.059376 4.509691 3.166603 13 Ag 5.675142 7.048040 7.664800 7.072044 5.704266 14 Ag 5.544882 6.863564 7.444179 6.858803 5.539489 15 Ag 6.786834 7.870784 8.409591 7.954352 6.880805 16 Ag 8.320139 9.571352 10.046289 9.353443 8.076930 17 Ag 10.536566 11.770331 12.041170 11.118370 9.827336 18 Ag 10.808194 12.130163 12.690134 12.002919 10.670074 6 7 8 9 10 6 N 0.000000 7 H 3.897185 0.000000 8 H 2.090365 4.325962 0.000000 9 H 3.391946 2.523274 2.500914 0.000000 10 H 3.392349 2.523363 4.936590 4.338245 0.000000 11 H 2.090825 4.326092 4.175573 4.936543 2.501099 12 Ag 2.248525 6.145427 3.149967 5.319503 5.317864 13 Ag 4.884512 8.744098 5.382604 7.752215 7.791333 14 Ag 4.769784 8.501484 5.304834 7.569243 7.561754 15 Ag 6.241963 9.340233 6.567884 8.451654 8.590810 16 Ag 7.504786 11.063768 8.104037 10.275089 9.909862 17 Ag 9.509850 13.050340 10.462783 12.592817 11.484261 18 Ag 10.024665 13.735963 10.466832 12.790413 12.574086 11 12 13 14 15 11 H 0.000000 12 Ag 3.147063 0.000000 13 Ag 5.436489 2.693059 0.000000 14 Ag 5.294291 2.857158 2.760522 0.000000 15 Ag 6.739178 5.033889 5.501778 2.758651 0.000000 16 Ag 7.653491 5.686433 4.909796 2.889802 2.723641 17 Ag 9.152892 7.646887 6.428634 5.221613 5.370520 18 Ag 10.211193 7.984648 6.394309 5.276643 5.303855 16 17 18 16 Ag 0.000000 17 Ag 2.846521 0.000000 18 Ag 2.844497 2.666455 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2184962 0.0499664 0.0453864 Leave Link 202 at Fri Jul 18 03:56:39 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1660.8386713466 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 03:56:50 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4212 LenP2D= 17063. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 03:57:05 2008, MaxMem= 1009254400 cpu: 17.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 03:57:16 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10284.5082076708 Leave Link 401 at Fri Jul 18 03:57:35 2008, MaxMem= 1009254400 cpu: 32.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67522199002 DIIS: error= 1.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67522199002 IErMin= 1 ErrMin= 1.93D-04 ErrMax= 1.93D-04 EMaxC= 1.00D-01 BMatC= 6.32D-06 BMatP= 6.32D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.77D-05 MaxDP=1.62D-03 OVMax= 1.26D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67524170949 Delta-E= -0.000019719470 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67524170949 IErMin= 2 ErrMin= 2.87D-05 ErrMax= 2.87D-05 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 6.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-01 0.105D+01 Coeff: -0.505D-01 0.105D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.42D-06 MaxDP=1.93D-04 DE=-1.97D-05 OVMax= 5.08D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67524174192 Delta-E= -0.000000032431 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67524174192 IErMin= 2 ErrMin= 2.87D-05 ErrMax= 3.70D-05 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-01 0.654D+00 0.391D+00 Coeff: -0.449D-01 0.654D+00 0.391D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=1.25D-04 DE=-3.24D-08 OVMax= 2.52D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67524207633 Delta-E= -0.000000334414 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67524207633 IErMin= 4 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.197D+00 0.212D+00 0.607D+00 Coeff: -0.164D-01 0.197D+00 0.212D+00 0.607D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=3.63D-05 DE=-3.34D-07 OVMax= 6.81D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.67524208896 Delta-E= -0.000000012625 Rises=F Damp=F DIIS: error= 4.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67524208896 IErMin= 5 ErrMin= 4.27D-06 ErrMax= 4.27D-06 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 1.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-02 0.461D-01 0.881D-01 0.348D+00 0.523D+00 Coeff: -0.483D-02 0.461D-01 0.881D-01 0.348D+00 0.523D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.94D-07 MaxDP=1.48D-05 DE=-1.26D-08 OVMax= 3.28D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67524209270 Delta-E= -0.000000003743 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67524209270 IErMin= 6 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 4.42D-10 BMatP= 2.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03-0.113D-01 0.198D-01 0.116D+00 0.320D+00 0.556D+00 Coeff: 0.115D-03-0.113D-01 0.198D-01 0.116D+00 0.320D+00 0.556D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=4.52D-06 DE=-3.74D-09 OVMax= 6.53D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.67524209317 Delta-E= -0.000000000466 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67524209317 IErMin= 7 ErrMin= 3.79D-07 ErrMax= 3.79D-07 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 4.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-03-0.724D-02 0.297D-02 0.319D-01 0.107D+00 0.227D+00 Coeff-Com: 0.638D+00 Coeff: 0.295D-03-0.724D-02 0.297D-02 0.319D-01 0.107D+00 0.227D+00 Coeff: 0.638D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.33D-08 MaxDP=1.11D-06 DE=-4.66D-10 OVMax= 2.49D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67524209318 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67524209318 IErMin= 8 ErrMin= 2.88D-07 ErrMax= 2.88D-07 EMaxC= 1.00D-01 BMatC= 4.85D-12 BMatP= 1.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.305D-02-0.128D-02 0.306D-02 0.246D-01 0.676D-01 Coeff-Com: 0.402D+00 0.507D+00 Coeff: 0.172D-03-0.305D-02-0.128D-02 0.306D-02 0.246D-01 0.676D-01 Coeff: 0.402D+00 0.507D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=3.74D-07 DE=-1.36D-11 OVMax= 1.04D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67524209320 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 3.46D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67524209320 IErMin= 9 ErrMin= 3.46D-08 ErrMax= 3.46D-08 EMaxC= 1.00D-01 BMatC= 1.12D-13 BMatP= 4.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-04-0.584D-03-0.655D-03-0.103D-02 0.113D-02 0.633D-02 Coeff-Com: 0.105D+00 0.198D+00 0.691D+00 Coeff: 0.409D-04-0.584D-03-0.655D-03-0.103D-02 0.113D-02 0.633D-02 Coeff: 0.105D+00 0.198D+00 0.691D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.46D-09 MaxDP=1.07D-07 DE=-2.36D-11 OVMax= 2.51D-07 SCF Done: E(RB+HF-LYP) = -1268.67524209 A.U. after 9 cycles Convg = 0.4462D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246960529376D+02 PE=-6.071786541264D+03 EE= 2.517576574886D+03 Leave Link 502 at Fri Jul 18 03:59:17 2008, MaxMem= 1009254400 cpu: 363.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4212 LenP2D= 17063. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 03:59:35 2008, MaxMem= 1009254400 cpu: 29.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 03:59:46 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 04:00:41 2008, MaxMem= 1009254400 cpu: 178.7 (Enter /share/apps//g03/l716.exe) Dipole = 9.70037047D+00 1.16765963D-01-5.06641802D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214007 -0.000166674 0.000114424 2 6 0.000008587 -0.000122892 -0.000071168 3 6 0.000024273 0.000116029 0.000077914 4 6 -0.000018386 -0.000022038 -0.000047737 5 6 -0.000048150 -0.000056356 -0.000007646 6 7 0.000278996 0.000311054 0.000043161 7 1 0.000018744 -0.000015363 -0.000036119 8 1 0.000031151 -0.000005418 0.000010159 9 1 0.000022830 0.000033896 -0.000021558 10 1 0.000004171 -0.000029631 0.000011615 11 1 -0.000006721 -0.000046971 0.000039360 12 47 -0.000165337 -0.000000521 -0.000250029 13 47 -0.000111517 0.000026523 0.000204012 14 47 0.000167986 0.000075171 -0.000228135 15 47 0.000153993 -0.000076508 -0.000054789 16 47 0.000046711 0.000051136 0.000010530 17 47 -0.000163477 -0.000325235 0.000021595 18 47 -0.000029845 0.000253798 0.000184411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325235 RMS 0.000123408 Leave Link 716 at Fri Jul 18 04:00:52 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298584 RMS 0.000077211 Search for a local minimum. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 36 Trust test= 1.30D+00 RLast= 4.58D-02 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00041 0.00114 0.00206 0.00250 0.00273 Eigenvalues --- 0.00688 0.01307 0.01392 0.01976 0.02003 Eigenvalues --- 0.02021 0.02053 0.02058 0.02112 0.02120 Eigenvalues --- 0.02254 0.02712 0.04003 0.05406 0.06712 Eigenvalues --- 0.07542 0.08005 0.08914 0.09923 0.10457 Eigenvalues --- 0.15909 0.16000 0.16001 0.16064 0.16127 Eigenvalues --- 0.17172 0.22013 0.22046 0.22913 0.23650 Eigenvalues --- 0.24108 0.35408 0.35547 0.35667 0.35830 Eigenvalues --- 0.37532 0.41799 0.42143 0.43288 0.46027 Eigenvalues --- 0.47341 0.51244 0.554581000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.16465369D-06. Quartic linear search produced a step of 0.52438. Iteration 1 RMS(Cart)= 0.02251178 RMS(Int)= 0.00028089 Iteration 2 RMS(Cart)= 0.00027315 RMS(Int)= 0.00002241 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65200 -0.00007 -0.00011 -0.00029 -0.00040 2.65160 R2 2.57576 0.00023 0.00026 0.00058 0.00083 2.57660 R3 2.05031 0.00000 0.00000 -0.00002 -0.00002 2.05028 R4 2.65977 0.00008 0.00011 0.00028 0.00039 2.66017 R5 2.05054 -0.00005 -0.00009 -0.00004 -0.00013 2.05040 R6 2.66037 -0.00004 -0.00007 -0.00018 -0.00024 2.66013 R7 2.05243 -0.00004 -0.00008 -0.00006 -0.00014 2.05229 R8 2.65143 -0.00005 -0.00009 0.00002 -0.00007 2.65137 R9 2.05052 -0.00002 -0.00003 -0.00001 -0.00003 2.05049 R10 2.57697 -0.00011 -0.00009 -0.00021 -0.00030 2.57667 R11 2.05043 -0.00005 -0.00009 -0.00003 -0.00012 2.05031 R12 4.24910 0.00003 0.00006 0.00029 0.00035 4.24945 R13 5.08914 -0.00013 -0.00203 -0.00187 -0.00387 5.08527 R14 5.39925 0.00002 0.00311 0.00118 0.00424 5.40349 R15 9.51267 0.00010 -0.00103 0.02486 0.02386 9.53653 R16 5.21663 0.00001 0.00058 0.00050 0.00108 5.21771 R17 5.21310 0.00007 0.00300 0.00417 0.00713 5.22023 R18 5.14693 -0.00015 0.00033 0.00023 0.00057 5.14750 R19 10.14881 -0.00012 -0.00209 -0.00240 -0.00450 10.14431 R20 5.37914 -0.00017 0.00010 -0.00324 -0.00312 5.37602 R21 5.03887 -0.00029 -0.00101 -0.00314 -0.00415 5.03472 A1 2.13167 -0.00003 -0.00002 -0.00004 -0.00006 2.13161 A2 2.11258 0.00002 0.00008 0.00037 0.00045 2.11303 A3 2.03893 0.00001 -0.00007 -0.00033 -0.00039 2.03854 A4 2.07633 -0.00001 -0.00002 0.00006 0.00004 2.07637 A5 2.08959 0.00001 -0.00002 -0.00002 -0.00003 2.08955 A6 2.11727 0.00000 0.00003 -0.00004 -0.00001 2.11726 A7 2.07575 0.00000 -0.00001 -0.00004 -0.00005 2.07570 A8 2.10380 0.00000 0.00000 -0.00003 -0.00003 2.10377 A9 2.10363 0.00000 0.00001 0.00007 0.00008 2.10371 A10 2.07623 0.00003 0.00004 0.00003 0.00007 2.07630 A11 2.11720 -0.00002 -0.00007 -0.00016 -0.00023 2.11697 A12 2.08976 -0.00001 0.00003 0.00013 0.00016 2.08991 A13 2.13162 0.00002 0.00003 0.00013 0.00017 2.13178 A14 2.11289 -0.00001 -0.00003 -0.00011 -0.00014 2.11275 A15 2.03867 -0.00002 0.00000 -0.00002 -0.00002 2.03865 A16 2.07477 -0.00001 -0.00004 -0.00013 -0.00017 2.07460 A17 2.10519 -0.00004 0.00025 0.00049 0.00074 2.10592 A18 2.10301 0.00005 -0.00023 -0.00041 -0.00064 2.10237 A19 2.83609 0.00005 0.00020 0.00010 0.00031 2.83640 A20 2.40659 -0.00007 -0.00013 -0.00045 -0.00059 2.40600 A21 1.95887 -0.00006 -0.00154 0.00353 0.00201 1.96088 A22 1.48501 0.00001 0.00142 -0.00398 -0.00258 1.48243 A23 2.98276 0.00004 0.00308 -0.00532 -0.00222 2.98053 A24 1.55538 -0.00006 -0.00045 -0.00753 -0.00805 1.54733 A25 1.65027 -0.00015 0.00209 -0.00966 -0.00763 1.64263 A26 1.11034 -0.00004 -0.00186 0.00019 -0.00158 1.10876 A27 1.25554 -0.00013 0.00074 0.00019 0.00099 1.25652 A28 1.29419 -0.00030 0.00093 -0.00040 0.00053 1.29472 A29 1.08249 -0.00028 0.00040 0.00099 0.00138 1.08387 D1 0.00015 0.00001 -0.00012 -0.00002 -0.00014 0.00001 D2 3.13976 0.00000 -0.00006 -0.00006 -0.00011 3.13965 D3 -3.13845 0.00000 -0.00011 -0.00011 -0.00022 -3.13866 D4 0.00116 -0.00001 -0.00004 -0.00015 -0.00019 0.00097 D5 0.00010 0.00000 0.00012 0.00012 0.00024 0.00033 D6 -3.11907 0.00003 0.00093 0.00278 0.00371 -3.11536 D7 3.13881 0.00001 0.00011 0.00021 0.00031 3.13913 D8 0.01965 0.00004 0.00092 0.00287 0.00378 0.02343 D9 -0.00047 -0.00001 0.00000 -0.00008 -0.00009 -0.00056 D10 3.13971 -0.00001 0.00007 -0.00005 0.00003 3.13973 D11 -3.14005 0.00000 -0.00007 -0.00004 -0.00012 -3.14016 D12 0.00013 0.00000 0.00001 -0.00001 0.00000 0.00013 D13 0.00055 0.00000 0.00012 0.00009 0.00021 0.00076 D14 3.13964 0.00001 0.00012 0.00020 0.00033 3.13996 D15 -3.13963 0.00000 0.00005 0.00005 0.00010 -3.13953 D16 -0.00054 0.00001 0.00004 0.00017 0.00021 -0.00033 D17 -0.00031 0.00001 -0.00013 0.00001 -0.00012 -0.00043 D18 3.13826 0.00001 0.00013 0.00026 0.00039 3.13866 D19 -3.13944 0.00000 -0.00013 -0.00010 -0.00023 -3.13967 D20 -0.00086 0.00000 0.00013 0.00015 0.00028 -0.00058 D21 -0.00002 -0.00001 0.00001 -0.00011 -0.00010 -0.00012 D22 3.11918 -0.00004 -0.00080 -0.00275 -0.00355 3.11563 D23 -3.13871 -0.00001 -0.00025 -0.00035 -0.00060 -3.13931 D24 -0.01952 -0.00003 -0.00105 -0.00300 -0.00404 -0.02356 D25 1.46694 0.00001 -0.00145 -0.00029 -0.00173 1.46520 D26 -1.58687 0.00000 -0.00295 0.00886 0.00596 -1.58092 D27 -1.52270 -0.00002 -0.00342 0.00805 0.00458 -1.51812 D28 -1.65186 0.00004 -0.00063 0.00241 0.00179 -1.65008 D29 1.57751 0.00003 -0.00213 0.01156 0.00948 1.58699 D30 1.64168 0.00001 -0.00260 0.01075 0.00810 1.64978 D31 -2.74031 0.00005 -0.00152 0.02224 0.02072 -2.71959 D32 -2.48231 0.00000 -0.00145 0.02265 0.02120 -2.46111 D33 0.44700 0.00003 -0.00215 0.02473 0.02257 0.46956 D34 0.70500 -0.00001 -0.00207 0.02515 0.02305 0.72804 D35 1.42649 0.00006 0.01355 -0.01172 0.00187 1.42835 D36 1.67880 0.00004 0.01307 -0.01208 0.00099 1.67978 D37 -1.82900 0.00001 0.00742 -0.01489 -0.00742 -1.83642 D38 -1.57404 0.00003 0.00791 -0.00766 0.00020 -1.57384 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.097194 0.001800 NO RMS Displacement 0.022554 0.001200 NO Predicted change in Energy=-4.579714D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 04:01:03 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773788 -0.186575 0.170176 2 6 0 0.053287 0.045102 1.351735 3 6 0 0.170259 1.295595 1.987505 4 6 0 1.007130 2.273580 1.417634 5 6 0 1.697133 1.971350 0.233960 6 7 0 1.584033 0.760495 -0.382659 7 1 0 -0.377243 1.502927 2.902219 8 1 0 0.706768 -1.136732 -0.349298 9 1 0 -0.581697 -0.736053 1.756552 10 1 0 1.124403 3.250730 1.874583 11 1 0 2.348839 2.700640 -0.235710 12 47 0 2.677211 0.353898 -2.305248 13 47 0 3.266978 0.102539 -4.918776 14 47 0 5.203762 -0.705250 -3.124347 15 47 0 7.126201 -1.902763 -1.542834 16 47 0 7.969180 -0.905545 -3.933397 17 47 0 9.636924 0.889397 -5.379109 18 47 0 9.271770 -1.552810 -6.379385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403167 0.000000 3 C 2.421521 1.407700 0.000000 4 C 2.768205 2.424927 1.407680 0.000000 5 C 2.348036 2.768046 2.421344 1.403043 0.000000 6 N 1.363476 2.421383 2.811187 2.421424 1.363518 7 H 3.412235 2.171316 1.086023 2.171264 3.412046 8 H 1.084962 2.171930 3.415363 3.852595 3.313787 9 H 2.157743 1.085027 2.178617 3.420106 3.852451 10 H 3.852661 3.420046 2.178462 1.085071 2.157886 11 H 3.313841 3.852457 3.415121 2.171660 1.084977 12 Ag 3.169046 4.511524 5.059578 4.509345 3.166114 13 Ag 5.674241 7.046305 7.662230 7.068975 5.701540 14 Ag 5.545049 6.864818 7.447856 6.864017 5.544264 15 Ag 6.799474 7.886622 8.430772 7.978047 6.902212 16 Ag 8.314439 9.565444 10.036198 9.338656 8.061140 17 Ag 10.512253 11.741516 12.002073 11.071812 9.783530 18 Ag 10.815685 12.136884 12.686834 11.989121 10.655101 6 7 8 9 10 6 N 0.000000 7 H 3.897208 0.000000 8 H 2.090497 4.326111 0.000000 9 H 3.392089 2.523368 2.501057 0.000000 10 H 3.392296 2.523052 4.936586 4.338104 0.000000 11 H 2.090618 4.325810 4.175491 4.936396 2.501035 12 Ag 2.248712 6.145540 3.151248 5.320403 5.317314 13 Ag 4.882782 8.741246 5.382434 7.750841 7.787904 14 Ag 4.771551 8.505478 5.301889 7.569389 7.568371 15 Ag 6.257362 9.362632 6.574226 8.465155 8.617355 16 Ag 7.493566 11.053921 8.101965 10.272378 9.892331 17 Ag 9.477878 13.009241 10.447578 12.569008 11.430439 18 Ag 10.020648 13.732776 10.483049 12.804349 12.553149 11 12 13 14 15 11 H 0.000000 12 Ag 3.146111 0.000000 13 Ag 5.433619 2.691010 0.000000 14 Ag 5.300462 2.859402 2.761093 0.000000 15 Ag 6.761885 5.046515 5.505618 2.762425 0.000000 16 Ag 7.633197 5.678205 4.908963 2.888290 2.723940 17 Ag 9.102271 7.627122 6.434848 5.223005 5.368138 18 Ag 10.186440 7.982627 6.397741 5.278477 5.302656 16 17 18 16 Ag 0.000000 17 Ag 2.844868 0.000000 18 Ag 2.845795 2.664257 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2168610 0.0500038 0.0455057 Leave Link 202 at Fri Jul 18 04:01:14 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1660.8357000635 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 04:01:25 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4216 LenP2D= 17065. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 04:01:40 2008, MaxMem= 1009254400 cpu: 17.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 04:01:51 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10284.5458021301 Leave Link 401 at Fri Jul 18 04:02:11 2008, MaxMem= 1009254400 cpu: 32.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67509898351 DIIS: error= 6.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67509898351 IErMin= 1 ErrMin= 6.06D-04 ErrMax= 6.06D-04 EMaxC= 1.00D-01 BMatC= 5.32D-05 BMatP= 5.32D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=2.80D-03 OVMax= 3.63D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67524592743 Delta-E= -0.000146943918 Rises=F Damp=F DIIS: error= 6.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67524592743 IErMin= 2 ErrMin= 6.76D-05 ErrMax= 6.76D-05 EMaxC= 1.00D-01 BMatC= 7.28D-07 BMatP= 5.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-01 0.105D+01 Coeff: -0.536D-01 0.105D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=5.74D-04 DE=-1.47D-04 OVMax= 1.12D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67524663855 Delta-E= -0.000000711125 Rises=F Damp=F DIIS: error= 6.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67524663855 IErMin= 2 ErrMin= 6.76D-05 ErrMax= 6.79D-05 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 7.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-01 0.610D+00 0.430D+00 Coeff: -0.406D-01 0.610D+00 0.430D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.37D-06 MaxDP=3.22D-04 DE=-7.11D-07 OVMax= 5.33D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67524808008 Delta-E= -0.000001441530 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67524808008 IErMin= 4 ErrMin= 2.11D-05 ErrMax= 2.11D-05 EMaxC= 1.00D-01 BMatC= 6.40D-08 BMatP= 7.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.218D+00 0.231D+00 0.567D+00 Coeff: -0.160D-01 0.218D+00 0.231D+00 0.567D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=7.43D-05 DE=-1.44D-06 OVMax= 9.29D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.67524813847 Delta-E= -0.000000058388 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67524813847 IErMin= 5 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 6.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-02 0.403D-01 0.789D-01 0.340D+00 0.545D+00 Coeff: -0.370D-02 0.403D-01 0.789D-01 0.340D+00 0.545D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.51D-07 MaxDP=3.38D-05 DE=-5.84D-08 OVMax= 3.81D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67524815239 Delta-E= -0.000000013915 Rises=F Damp=F DIIS: error= 4.48D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67524815239 IErMin= 6 ErrMin= 4.48D-06 ErrMax= 4.48D-06 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-03-0.116D-01 0.137D-01 0.123D+00 0.344D+00 0.531D+00 Coeff: 0.344D-03-0.116D-01 0.137D-01 0.123D+00 0.344D+00 0.531D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=1.18D-05 DE=-1.39D-08 OVMax= 1.30D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67524815503 Delta-E= -0.000000002643 Rises=F Damp=F DIIS: error= 9.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67524815503 IErMin= 7 ErrMin= 9.98D-07 ErrMax= 9.98D-07 EMaxC= 1.00D-01 BMatC= 8.68D-11 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-03-0.746D-02 0.249D-03 0.311D-01 0.112D+00 0.239D+00 Coeff-Com: 0.625D+00 Coeff: 0.379D-03-0.746D-02 0.249D-03 0.311D-01 0.112D+00 0.239D+00 Coeff: 0.625D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.28D-08 MaxDP=3.16D-06 DE=-2.64D-09 OVMax= 6.49D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67524815514 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 6.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67524815514 IErMin= 8 ErrMin= 6.82D-07 ErrMax= 6.82D-07 EMaxC= 1.00D-01 BMatC= 2.33D-11 BMatP= 8.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-03-0.298D-02-0.185D-02 0.305D-02 0.239D-01 0.757D-01 Coeff-Com: 0.389D+00 0.513D+00 Coeff: 0.178D-03-0.298D-02-0.185D-02 0.305D-02 0.239D-01 0.757D-01 Coeff: 0.389D+00 0.513D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=1.32D-06 DE=-1.13D-10 OVMax= 2.61D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67524815514 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.76D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67524815514 IErMin= 9 ErrMin= 9.76D-08 ErrMax= 9.76D-08 EMaxC= 1.00D-01 BMatC= 7.89D-13 BMatP= 2.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-04-0.593D-03-0.818D-03-0.148D-02-0.463D-03 0.735D-02 Coeff-Com: 0.111D+00 0.218D+00 0.667D+00 Coeff: 0.430D-04-0.593D-03-0.818D-03-0.148D-02-0.463D-03 0.735D-02 Coeff: 0.111D+00 0.218D+00 0.667D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=4.68D-07 DE=-4.55D-13 OVMax= 6.43D-07 Cycle 10 Pass 1 IDiag 1: E= -1268.67524815517 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 3.41D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67524815517 IErMin=10 ErrMin= 3.41D-08 ErrMax= 3.41D-08 EMaxC= 1.00D-01 BMatC= 1.80D-13 BMatP= 7.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.597D-05-0.264D-04-0.280D-03-0.129D-02-0.270D-02-0.293D-02 Coeff-Com: 0.230D-01 0.668D-01 0.377D+00 0.540D+00 Coeff: 0.597D-05-0.264D-04-0.280D-03-0.129D-02-0.270D-02-0.293D-02 Coeff: 0.230D-01 0.668D-01 0.377D+00 0.540D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.78D-09 MaxDP=1.48D-07 DE=-2.73D-11 OVMax= 2.27D-07 SCF Done: E(RB+HF-LYP) = -1268.67524816 A.U. after 10 cycles Convg = 0.3783D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246962816498D+02 PE=-6.071780523899D+03 EE= 2.517573294030D+03 Leave Link 502 at Fri Jul 18 04:04:00 2008, MaxMem= 1009254400 cpu: 390.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4216 LenP2D= 17065. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 04:04:18 2008, MaxMem= 1009254400 cpu: 29.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 04:04:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 04:05:25 2008, MaxMem= 1009254400 cpu: 178.1 (Enter /share/apps//g03/l716.exe) Dipole = 9.69787072D+00 1.32124691D-01-5.05580327D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054668 0.000040193 -0.000141451 2 6 -0.000004040 0.000008548 0.000047844 3 6 0.000015096 -0.000053744 -0.000014713 4 6 -0.000044286 0.000016781 0.000028117 5 6 0.000006247 -0.000036283 0.000010596 6 7 0.000060944 0.000069082 0.000099833 7 1 -0.000007696 -0.000007707 0.000006823 8 1 0.000005608 -0.000013300 0.000020725 9 1 -0.000006406 0.000001995 0.000006496 10 1 0.000015859 -0.000008609 -0.000003637 11 1 0.000004681 -0.000001702 0.000005019 12 47 -0.000135417 -0.000057039 -0.000055674 13 47 -0.000048829 -0.000013841 0.000061969 14 47 0.000227856 0.000075349 -0.000079759 15 47 -0.000036770 0.000029391 -0.000208398 16 47 0.000075032 -0.000030895 0.000019208 17 47 -0.000104433 -0.000131592 0.000035307 18 47 -0.000078113 0.000113373 0.000161695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227856 RMS 0.000071594 Leave Link 716 at Fri Jul 18 04:05:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000425415 RMS 0.000077976 Search for a local minimum. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 36 37 Trust test= 1.32D+00 RLast= 5.57D-02 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00039 0.00119 0.00187 0.00249 0.00272 Eigenvalues --- 0.00676 0.01233 0.01383 0.01976 0.01999 Eigenvalues --- 0.02018 0.02041 0.02057 0.02112 0.02117 Eigenvalues --- 0.02253 0.02824 0.03724 0.05624 0.06766 Eigenvalues --- 0.07390 0.07789 0.08917 0.09912 0.10104 Eigenvalues --- 0.15989 0.16000 0.16002 0.16084 0.16102 Eigenvalues --- 0.16980 0.22016 0.22046 0.23025 0.23658 Eigenvalues --- 0.24224 0.35408 0.35547 0.35666 0.35829 Eigenvalues --- 0.37554 0.41799 0.42540 0.43068 0.47130 Eigenvalues --- 0.49573 0.51392 0.570861000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.97715970D-06. Quartic linear search produced a step of 0.11667. Iteration 1 RMS(Cart)= 0.01366510 RMS(Int)= 0.00019806 Iteration 2 RMS(Cart)= 0.00045995 RMS(Int)= 0.00004910 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00004910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65160 0.00004 -0.00005 -0.00009 -0.00014 2.65147 R2 2.57660 -0.00007 0.00010 0.00021 0.00031 2.57691 R3 2.05028 0.00000 0.00000 0.00000 -0.00001 2.05027 R4 2.66017 -0.00004 0.00005 0.00008 0.00013 2.66030 R5 2.05040 0.00000 -0.00002 -0.00003 -0.00005 2.05035 R6 2.66013 0.00001 -0.00003 -0.00006 -0.00009 2.66004 R7 2.05229 0.00001 -0.00002 -0.00003 -0.00005 2.05223 R8 2.65137 0.00002 -0.00001 0.00004 0.00003 2.65139 R9 2.05049 -0.00001 0.00000 -0.00002 -0.00003 2.05046 R10 2.57667 -0.00002 -0.00003 -0.00015 -0.00019 2.57649 R11 2.05031 0.00000 -0.00001 -0.00004 -0.00005 2.05026 R12 4.24945 0.00000 0.00004 0.00012 0.00016 4.24961 R13 5.08527 0.00000 -0.00045 -0.00267 -0.00304 5.08223 R14 5.40349 0.00001 0.00049 0.00362 0.00394 5.40743 R15 9.53653 0.00002 0.00278 -0.02240 -0.01949 9.51704 R16 5.21771 0.00000 0.00013 0.00077 0.00087 5.21858 R17 5.22023 -0.00008 0.00083 0.00204 0.00276 5.22299 R18 5.14750 -0.00018 0.00007 -0.00326 -0.00319 5.14431 R19 10.14431 -0.00009 -0.00053 0.00135 0.00082 10.14513 R20 5.37602 -0.00015 -0.00036 -0.00251 -0.00287 5.37315 R21 5.03472 -0.00015 -0.00048 -0.00227 -0.00276 5.03196 A1 2.13161 0.00000 -0.00001 -0.00001 -0.00002 2.13159 A2 2.11303 -0.00002 0.00005 0.00001 0.00007 2.11310 A3 2.03854 0.00002 -0.00005 0.00000 -0.00005 2.03849 A4 2.07637 0.00000 0.00000 -0.00001 -0.00001 2.07637 A5 2.08955 0.00002 0.00000 0.00004 0.00004 2.08959 A6 2.11726 -0.00001 0.00000 -0.00003 -0.00004 2.11722 A7 2.07570 0.00000 -0.00001 -0.00001 -0.00001 2.07569 A8 2.10377 0.00000 0.00000 -0.00004 -0.00004 2.10373 A9 2.10371 0.00000 0.00001 0.00004 0.00005 2.10377 A10 2.07630 -0.00001 0.00001 0.00003 0.00003 2.07634 A11 2.11697 0.00002 -0.00003 0.00001 -0.00002 2.11695 A12 2.08991 -0.00001 0.00002 -0.00003 -0.00001 2.08990 A13 2.13178 -0.00001 0.00002 0.00001 0.00003 2.13181 A14 2.11275 0.00001 -0.00002 -0.00001 -0.00003 2.11272 A15 2.03865 0.00000 0.00000 0.00000 -0.00001 2.03865 A16 2.07460 0.00002 -0.00002 -0.00001 -0.00003 2.07457 A17 2.10592 -0.00011 0.00009 -0.00073 -0.00065 2.10528 A18 2.10237 0.00009 -0.00008 0.00071 0.00064 2.10301 A19 2.83640 0.00007 0.00004 0.00074 0.00079 2.83719 A20 2.40600 -0.00006 -0.00007 -0.00045 -0.00056 2.40545 A21 1.96088 -0.00004 0.00023 -0.00595 -0.00567 1.95521 A22 1.48243 -0.00003 -0.00030 0.00570 0.00533 1.48775 A23 2.98053 -0.00009 -0.00026 0.00712 0.00683 2.98736 A24 1.54733 0.00009 -0.00094 0.00658 0.00555 1.55288 A25 1.64263 -0.00018 -0.00089 0.00612 0.00513 1.64776 A26 1.10876 0.00008 -0.00018 -0.00130 -0.00138 1.10738 A27 1.25652 -0.00019 0.00011 -0.00313 -0.00291 1.25362 A28 1.29472 -0.00034 0.00006 -0.00238 -0.00232 1.29240 A29 1.08387 -0.00043 0.00016 -0.00046 -0.00030 1.08358 D1 0.00001 0.00001 -0.00002 0.00012 0.00011 0.00012 D2 3.13965 0.00000 -0.00001 -0.00001 -0.00002 3.13963 D3 -3.13866 0.00000 -0.00003 -0.00017 -0.00020 -3.13886 D4 0.00097 -0.00001 -0.00002 -0.00030 -0.00032 0.00065 D5 0.00033 0.00000 0.00003 -0.00001 0.00002 0.00035 D6 -3.11536 0.00001 0.00043 0.00135 0.00178 -3.11358 D7 3.13913 0.00001 0.00004 0.00027 0.00031 3.13944 D8 0.02343 0.00002 0.00044 0.00163 0.00207 0.02550 D9 -0.00056 -0.00001 -0.00001 -0.00010 -0.00011 -0.00068 D10 3.13973 -0.00001 0.00000 -0.00017 -0.00017 3.13957 D11 -3.14016 0.00000 -0.00001 0.00003 0.00001 -3.14015 D12 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00009 D13 0.00076 -0.00001 0.00003 -0.00002 0.00000 0.00076 D14 3.13996 0.00000 0.00004 0.00013 0.00017 3.14013 D15 -3.13953 0.00000 0.00001 0.00004 0.00005 -3.13948 D16 -0.00033 0.00000 0.00002 0.00020 0.00022 -0.00011 D17 -0.00043 0.00001 -0.00001 0.00014 0.00013 -0.00030 D18 3.13866 0.00000 0.00005 0.00014 0.00018 3.13884 D19 -3.13967 0.00001 -0.00003 -0.00001 -0.00004 -3.13970 D20 -0.00058 -0.00001 0.00003 -0.00002 0.00002 -0.00057 D21 -0.00012 -0.00001 -0.00001 -0.00013 -0.00014 -0.00026 D22 3.11563 -0.00002 -0.00041 -0.00150 -0.00192 3.11371 D23 -3.13931 0.00000 -0.00007 -0.00012 -0.00019 -3.13950 D24 -0.02356 -0.00001 -0.00047 -0.00149 -0.00197 -0.02553 D25 1.46520 0.00002 -0.00020 0.00877 0.00859 1.47380 D26 -1.58092 -0.00003 0.00070 -0.00470 -0.00388 -1.58479 D27 -1.51812 0.00003 0.00053 -0.00246 -0.00209 -1.52021 D28 -1.65008 0.00003 0.00021 0.01015 0.01039 -1.63969 D29 1.58699 -0.00001 0.00111 -0.00332 -0.00208 1.58491 D30 1.64978 0.00004 0.00095 -0.00108 -0.00029 1.64949 D31 -2.71959 0.00000 0.00242 -0.01098 -0.00857 -2.72816 D32 -2.46111 0.00001 0.00247 -0.01344 -0.01098 -2.47209 D33 0.46956 0.00000 0.00263 -0.01446 -0.01189 0.45767 D34 0.72804 0.00000 0.00269 -0.01693 -0.01430 0.71375 D35 1.42835 0.00000 0.00022 0.05013 0.05040 1.47875 D36 1.67978 0.00008 0.00012 0.04839 0.04853 1.72832 D37 -1.83642 0.00005 -0.00087 0.00089 0.00002 -1.83640 D38 -1.57384 0.00002 0.00002 -0.00203 -0.00201 -1.57585 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.061471 0.001800 NO RMS Displacement 0.014090 0.001200 NO Predicted change in Energy=-2.764977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 04:05:47 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777295 -0.187992 0.168608 2 6 0 0.056707 0.039310 1.350878 3 6 0 0.170176 1.289056 1.988902 4 6 0 1.003858 2.270539 1.420484 5 6 0 1.694318 1.972554 0.235985 6 7 0 1.584554 0.762648 -0.382875 7 1 0 -0.377628 1.493055 2.904151 8 1 0 0.713112 -1.137435 -0.352519 9 1 0 -0.575772 -0.744436 1.754536 10 1 0 1.118488 3.247138 1.879244 11 1 0 2.343749 2.704609 -0.232474 12 47 0 2.674820 0.362844 -2.308638 13 47 0 3.263837 0.125066 -4.921949 14 47 0 5.206972 -0.683574 -3.134070 15 47 0 7.120130 -1.873476 -1.533126 16 47 0 7.971467 -0.902406 -3.929561 17 47 0 9.641592 0.868362 -5.399147 18 47 0 9.271050 -1.585340 -6.364826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403095 0.000000 3 C 2.421514 1.407769 0.000000 4 C 2.768193 2.424937 1.407634 0.000000 5 C 2.348069 2.768067 2.421342 1.403057 0.000000 6 N 1.363641 2.421454 2.811209 2.421373 1.363418 7 H 3.412178 2.171331 1.085996 2.171233 3.412037 8 H 1.084959 2.171902 3.415390 3.852578 3.313779 9 H 2.157681 1.085001 2.178636 3.420072 3.852447 10 H 3.852635 3.420045 2.178395 1.085056 2.157879 11 H 3.313877 3.852452 3.415073 2.171635 1.084951 12 Ag 3.168717 4.511236 5.059640 4.509741 3.166647 13 Ag 5.674035 7.045666 7.660644 7.066613 5.699200 14 Ag 5.547550 6.867499 7.450196 6.865632 5.545360 15 Ag 6.779993 7.865633 8.408814 7.956472 6.881942 16 Ag 8.310324 9.561030 10.034483 9.340136 8.063483 17 Ag 10.521005 11.752455 12.019483 11.094320 9.804749 18 Ag 10.806582 12.127477 12.683565 11.992720 10.660027 6 7 8 9 10 6 N 0.000000 7 H 3.897204 0.000000 8 H 2.090609 4.326094 0.000000 9 H 3.392173 2.523339 2.501070 0.000000 10 H 3.392210 2.523016 4.936555 4.338056 0.000000 11 H 2.090505 4.325757 4.175487 4.936368 2.500990 12 Ag 2.248796 6.145566 3.150481 5.319943 5.317863 13 Ag 4.881567 8.739537 5.383289 7.750747 7.784991 14 Ag 4.773105 8.507972 5.304506 7.572470 7.569643 15 Ag 6.238175 9.340200 6.556330 8.444546 8.595618 16 Ag 7.492932 11.051934 8.095318 10.265924 9.895668 17 Ag 9.491576 13.027654 10.450332 12.576598 11.457611 18 Ag 10.018932 13.729073 10.468369 12.790272 12.561122 11 12 13 14 15 11 H 0.000000 12 Ag 3.147051 0.000000 13 Ag 5.430634 2.689401 0.000000 14 Ag 5.300668 2.861489 2.761555 0.000000 15 Ag 6.742727 5.036201 5.509019 2.763885 0.000000 16 Ag 7.638732 5.681788 4.919584 2.884983 2.722251 17 Ag 9.128243 7.638240 6.438631 5.215835 5.368572 18 Ag 10.197887 7.984881 6.410459 5.269506 5.296679 16 17 18 16 Ag 0.000000 17 Ag 2.843347 0.000000 18 Ag 2.843559 2.662798 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2176759 0.0500072 0.0454452 Leave Link 202 at Fri Jul 18 04:05:58 2008, MaxMem= 1009254400 cpu: 3.8 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.1154359428 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 04:06:09 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4215 LenP2D= 17067. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 04:06:25 2008, MaxMem= 1009254400 cpu: 17.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 04:06:36 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10284.2121088826 Leave Link 401 at Fri Jul 18 04:06:55 2008, MaxMem= 1009254400 cpu: 32.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67518727961 DIIS: error= 3.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67518727961 IErMin= 1 ErrMin= 3.35D-04 ErrMax= 3.35D-04 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 2.12D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=8.89D-05 MaxDP=2.42D-03 OVMax= 2.11D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67524855243 Delta-E= -0.000061272826 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67524855243 IErMin= 2 ErrMin= 3.85D-05 ErrMax= 3.85D-05 EMaxC= 1.00D-01 BMatC= 3.62D-07 BMatP= 2.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-01 0.105D+01 Coeff: -0.499D-01 0.105D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=4.33D-04 DE=-6.13D-05 OVMax= 8.12D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67524882397 Delta-E= -0.000000271537 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67524882397 IErMin= 3 ErrMin= 3.64D-05 ErrMax= 3.64D-05 EMaxC= 1.00D-01 BMatC= 5.17D-07 BMatP= 3.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-01 0.605D+00 0.436D+00 Coeff: -0.409D-01 0.605D+00 0.436D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.88D-06 MaxDP=2.54D-04 DE=-2.72D-07 OVMax= 4.24D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67524962716 Delta-E= -0.000000803191 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67524962716 IErMin= 4 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 3.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.222D+00 0.228D+00 0.567D+00 Coeff: -0.170D-01 0.222D+00 0.228D+00 0.567D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=4.93D-05 DE=-8.03D-07 OVMax= 5.09D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.67524965470 Delta-E= -0.000000027546 Rises=F Damp=F DIIS: error= 8.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67524965470 IErMin= 5 ErrMin= 8.01D-06 ErrMax= 8.01D-06 EMaxC= 1.00D-01 BMatC= 6.43D-09 BMatP= 3.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-02 0.468D-01 0.806D-01 0.333D+00 0.544D+00 Coeff: -0.444D-02 0.468D-01 0.806D-01 0.333D+00 0.544D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.85D-07 MaxDP=2.94D-05 DE=-2.75D-08 OVMax= 2.81D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67524966096 Delta-E= -0.000000006251 Rises=F Damp=F DIIS: error= 3.87D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67524966096 IErMin= 6 ErrMin= 3.87D-06 ErrMax= 3.87D-06 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 6.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.108D-01 0.146D-01 0.115D+00 0.358D+00 0.524D+00 Coeff: 0.206D-03-0.108D-01 0.146D-01 0.115D+00 0.358D+00 0.524D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=9.20D-06 DE=-6.25D-09 OVMax= 9.74D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.67524966255 Delta-E= -0.000000001590 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67524966255 IErMin= 7 ErrMin= 3.36D-07 ErrMax= 3.36D-07 EMaxC= 1.00D-01 BMatC= 3.75D-11 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-03-0.730D-02-0.410D-03 0.205D-01 0.106D+00 0.219D+00 Coeff-Com: 0.662D+00 Coeff: 0.372D-03-0.730D-02-0.410D-03 0.205D-01 0.106D+00 0.219D+00 Coeff: 0.662D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.72D-08 MaxDP=2.23D-06 DE=-1.59D-09 OVMax= 3.75D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67524966258 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67524966258 IErMin= 8 ErrMin= 3.06D-07 ErrMax= 3.06D-07 EMaxC= 1.00D-01 BMatC= 6.68D-12 BMatP= 3.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-03-0.289D-02-0.173D-02 0.212D-02 0.240D-01 0.650D-01 Coeff-Com: 0.360D+00 0.554D+00 Coeff: 0.173D-03-0.289D-02-0.173D-02 0.212D-02 0.240D-01 0.650D-01 Coeff: 0.360D+00 0.554D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=6.66D-07 DE=-3.55D-11 OVMax= 1.43D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67524966261 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 9.23D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67524966261 IErMin= 9 ErrMin= 9.23D-08 ErrMax= 9.23D-08 EMaxC= 1.00D-01 BMatC= 5.08D-13 BMatP= 6.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.547D-04-0.789D-03-0.893D-03-0.794D-03 0.179D-02 0.105D-01 Coeff-Com: 0.122D+00 0.284D+00 0.584D+00 Coeff: 0.547D-04-0.789D-03-0.893D-03-0.794D-03 0.179D-02 0.105D-01 Coeff: 0.122D+00 0.284D+00 0.584D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.15D-09 MaxDP=2.32D-07 DE=-3.23D-11 OVMax= 4.14D-07 SCF Done: E(RB+HF-LYP) = -1268.67524966 A.U. after 9 cycles Convg = 0.7149D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246963908941D+02 PE=-6.072335380256D+03 EE= 2.517848303756D+03 Leave Link 502 at Fri Jul 18 04:08:37 2008, MaxMem= 1009254400 cpu: 363.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4215 LenP2D= 17067. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 04:08:55 2008, MaxMem= 1009254400 cpu: 29.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 04:09:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 04:10:01 2008, MaxMem= 1009254400 cpu: 177.8 (Enter /share/apps//g03/l716.exe) Dipole = 9.69721378D+00 1.20534628D-01-5.05407208D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147972 0.000106443 -0.000180919 2 6 -0.000010911 0.000059760 0.000074721 3 6 0.000005734 -0.000097049 -0.000045034 4 6 -0.000031033 0.000017369 0.000049175 5 6 0.000018387 -0.000006016 0.000009961 6 7 -0.000046094 -0.000081241 0.000094212 7 1 -0.000013156 -0.000002908 0.000023783 8 1 -0.000007844 -0.000009132 0.000014252 9 1 -0.000015236 -0.000013477 0.000015184 10 1 0.000014538 0.000003281 -0.000003880 11 1 0.000011551 0.000015227 -0.000007461 12 47 -0.000053440 -0.000033901 0.000059749 13 47 0.000015897 -0.000041927 -0.000059333 14 47 0.000046892 0.000066677 0.000072213 15 47 -0.000125043 0.000029575 -0.000168737 16 47 0.000108247 -0.000038568 -0.000006790 17 47 -0.000018943 0.000084304 0.000058544 18 47 -0.000047518 -0.000058415 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180919 RMS 0.000062454 Leave Link 716 at Fri Jul 18 04:10:12 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000233142 RMS 0.000058849 Search for a local minimum. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 Trust test= 5.45D-01 RLast= 7.93D-02 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00048 0.00079 0.00132 0.00240 0.00276 Eigenvalues --- 0.00705 0.01277 0.01440 0.01975 0.01995 Eigenvalues --- 0.02017 0.02040 0.02057 0.02112 0.02116 Eigenvalues --- 0.02255 0.02635 0.03963 0.05944 0.06814 Eigenvalues --- 0.07583 0.07964 0.09013 0.09711 0.10054 Eigenvalues --- 0.16000 0.16001 0.16037 0.16080 0.16205 Eigenvalues --- 0.18525 0.22020 0.22045 0.23303 0.23682 Eigenvalues --- 0.24195 0.35408 0.35547 0.35666 0.35829 Eigenvalues --- 0.37543 0.41740 0.41802 0.43082 0.46686 Eigenvalues --- 0.48141 0.51148 0.573141000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.30159749D-06. Quartic linear search produced a step of -0.31602. Iteration 1 RMS(Cart)= 0.03266235 RMS(Int)= 0.00084445 Iteration 2 RMS(Cart)= 0.00060915 RMS(Int)= 0.00005966 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00005966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65147 0.00008 0.00004 -0.00031 -0.00027 2.65120 R2 2.57691 -0.00016 -0.00010 0.00064 0.00054 2.57745 R3 2.05027 0.00000 0.00000 -0.00002 -0.00002 2.05026 R4 2.66030 -0.00006 -0.00004 0.00031 0.00027 2.66056 R5 2.05035 0.00002 0.00002 -0.00012 -0.00011 2.05025 R6 2.66004 0.00002 0.00003 -0.00021 -0.00018 2.65986 R7 2.05223 0.00002 0.00002 -0.00012 -0.00010 2.05213 R8 2.65139 0.00003 -0.00001 -0.00004 -0.00005 2.65134 R9 2.05046 0.00000 0.00001 -0.00004 -0.00003 2.05042 R10 2.57649 0.00002 0.00006 -0.00031 -0.00025 2.57624 R11 2.05026 0.00002 0.00002 -0.00012 -0.00010 2.05016 R12 4.24961 -0.00001 -0.00005 0.00030 0.00025 4.24986 R13 5.08223 0.00008 0.00096 -0.00267 -0.00159 5.08064 R14 5.40743 -0.00004 -0.00125 0.00163 0.00016 5.40759 R15 9.51704 -0.00001 0.00616 0.02821 0.03453 9.55157 R16 5.21858 -0.00001 -0.00028 0.00127 0.00096 5.21955 R17 5.22299 -0.00009 -0.00087 0.00462 0.00360 5.22658 R18 5.14431 -0.00006 0.00101 -0.00174 -0.00073 5.14357 R19 10.14513 0.00001 -0.00026 -0.00070 -0.00096 10.14417 R20 5.37315 -0.00008 0.00091 -0.00355 -0.00264 5.37051 R21 5.03196 0.00007 0.00087 -0.00403 -0.00316 5.02880 A1 2.13159 0.00001 0.00000 -0.00007 -0.00007 2.13153 A2 2.11310 -0.00002 -0.00002 0.00032 0.00029 2.11339 A3 2.03849 0.00002 0.00002 -0.00024 -0.00023 2.03826 A4 2.07637 0.00000 0.00000 0.00002 0.00002 2.07638 A5 2.08959 0.00001 -0.00001 0.00004 0.00003 2.08962 A6 2.11722 -0.00001 0.00001 -0.00006 -0.00005 2.11717 A7 2.07569 0.00000 0.00000 -0.00001 -0.00001 2.07568 A8 2.10373 0.00000 0.00001 -0.00006 -0.00005 2.10368 A9 2.10377 0.00000 -0.00002 0.00007 0.00005 2.10382 A10 2.07634 -0.00002 -0.00001 0.00003 0.00002 2.07635 A11 2.11695 0.00003 0.00001 -0.00007 -0.00006 2.11688 A12 2.08990 -0.00001 0.00000 0.00004 0.00005 2.08995 A13 2.13181 -0.00001 -0.00001 0.00013 0.00012 2.13193 A14 2.11272 0.00001 0.00001 -0.00012 -0.00011 2.11261 A15 2.03865 0.00000 0.00000 -0.00001 -0.00001 2.03864 A16 2.07457 0.00002 0.00001 -0.00009 -0.00008 2.07449 A17 2.10528 -0.00005 0.00020 0.00012 0.00032 2.10560 A18 2.10301 0.00003 -0.00020 -0.00013 -0.00034 2.10267 A19 2.83719 0.00005 -0.00025 0.00015 -0.00007 2.83712 A20 2.40545 -0.00005 0.00018 -0.00061 -0.00047 2.40497 A21 1.95521 -0.00001 0.00179 0.00416 0.00601 1.96123 A22 1.48775 -0.00004 -0.00168 -0.00462 -0.00640 1.48135 A23 2.98736 -0.00016 -0.00216 -0.00922 -0.01129 2.97607 A24 1.55288 0.00023 -0.00175 -0.00953 -0.01143 1.54145 A25 1.64776 -0.00009 -0.00162 -0.01092 -0.01266 1.63510 A26 1.10738 0.00023 0.00044 -0.00099 -0.00039 1.10698 A27 1.25362 -0.00009 0.00092 -0.00067 0.00038 1.25399 A28 1.29240 -0.00004 0.00073 -0.00238 -0.00165 1.29075 A29 1.08358 -0.00020 0.00009 0.00092 0.00102 1.08459 D1 0.00012 0.00001 -0.00003 -0.00002 -0.00005 0.00007 D2 3.13963 0.00000 0.00001 -0.00005 -0.00004 3.13958 D3 -3.13886 0.00000 0.00006 -0.00030 -0.00023 -3.13909 D4 0.00065 0.00000 0.00010 -0.00033 -0.00023 0.00042 D5 0.00035 0.00000 -0.00001 0.00025 0.00025 0.00060 D6 -3.11358 0.00000 -0.00056 0.00439 0.00382 -3.10976 D7 3.13944 0.00000 -0.00010 0.00052 0.00042 3.13986 D8 0.02550 0.00001 -0.00065 0.00466 0.00400 0.02950 D9 -0.00068 0.00000 0.00004 -0.00020 -0.00017 -0.00084 D10 3.13957 -0.00001 0.00005 -0.00012 -0.00007 3.13950 D11 -3.14015 0.00000 0.00000 -0.00017 -0.00018 -3.14033 D12 0.00009 0.00000 0.00001 -0.00009 -0.00007 0.00002 D13 0.00076 0.00000 0.00000 0.00019 0.00019 0.00095 D14 3.14013 0.00000 -0.00005 0.00031 0.00026 3.14039 D15 -3.13948 0.00000 -0.00002 0.00010 0.00008 -3.13939 D16 -0.00011 0.00000 -0.00007 0.00023 0.00016 0.00005 D17 -0.00030 0.00001 -0.00004 0.00005 0.00001 -0.00029 D18 3.13884 0.00000 -0.00006 0.00044 0.00039 3.13922 D19 -3.13970 0.00001 0.00001 -0.00007 -0.00006 -3.13977 D20 -0.00057 0.00000 -0.00001 0.00032 0.00031 -0.00025 D21 -0.00026 -0.00001 0.00004 -0.00027 -0.00023 -0.00049 D22 3.11371 -0.00001 0.00061 -0.00439 -0.00379 3.10992 D23 -3.13950 0.00001 0.00006 -0.00065 -0.00059 -3.14008 D24 -0.02553 0.00000 0.00062 -0.00477 -0.00415 -0.02967 D25 1.47380 0.00001 -0.00272 0.01043 0.00774 1.48154 D26 -1.58479 -0.00003 0.00122 0.01596 0.01731 -1.56749 D27 -1.52021 0.00006 0.00066 0.01819 0.01871 -1.50150 D28 -1.63969 0.00001 -0.00328 0.01463 0.01137 -1.62831 D29 1.58491 -0.00002 0.00066 0.02016 0.02094 1.60585 D30 1.64949 0.00007 0.00009 0.02239 0.02234 1.67183 D31 -2.72816 0.00000 0.00271 0.02810 0.03079 -2.69737 D32 -2.47209 0.00007 0.00347 0.02675 0.03022 -2.44187 D33 0.45767 0.00001 0.00376 0.03041 0.03409 0.49177 D34 0.71375 0.00008 0.00452 0.02906 0.03352 0.74726 D35 1.47875 -0.00006 -0.01593 -0.00204 -0.01791 1.46084 D36 1.72832 0.00008 -0.01534 -0.00431 -0.01959 1.70873 D37 -1.83640 0.00004 -0.00001 -0.01466 -0.01458 -1.85098 D38 -1.57585 0.00000 0.00063 -0.00796 -0.00741 -1.58325 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.169231 0.001800 NO RMS Displacement 0.032785 0.001200 NO Predicted change in Energy=-2.417651D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 04:10:23 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784415 -0.188792 0.177691 2 6 0 0.064371 0.046615 1.358539 3 6 0 0.175159 1.302124 1.985940 4 6 0 1.005874 2.280792 1.408636 5 6 0 1.696024 1.974636 0.226073 6 7 0 1.588806 0.759511 -0.382638 7 1 0 -0.372398 1.512388 2.899853 8 1 0 0.722604 -1.142735 -0.335426 9 1 0 -0.565674 -0.735266 1.769401 10 1 0 1.118516 3.261410 1.859197 11 1 0 2.343461 2.704268 -0.248755 12 47 0 2.673027 0.349664 -2.309855 13 47 0 3.255037 0.103188 -4.923065 14 47 0 5.190937 -0.729155 -3.137428 15 47 0 7.105885 -1.963029 -1.568950 16 47 0 7.959428 -0.908404 -3.928562 17 47 0 9.628206 0.910672 -5.336690 18 47 0 9.285051 -1.517364 -6.370362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402954 0.000000 3 C 2.421526 1.407910 0.000000 4 C 2.768233 2.424971 1.407537 0.000000 5 C 2.348147 2.768038 2.421247 1.403030 0.000000 6 N 1.363926 2.421533 2.811226 2.421315 1.363287 7 H 3.412096 2.171384 1.085940 2.171131 3.411912 8 H 1.084950 2.171944 3.415519 3.852600 3.313734 9 H 2.157525 1.084943 2.178687 3.420017 3.852364 10 H 3.852660 3.420057 2.178254 1.085038 2.157869 11 H 3.313952 3.852371 3.414880 2.171500 1.084896 12 Ag 3.169333 4.511544 5.059682 4.509526 3.166385 13 Ag 5.675116 7.045714 7.658815 7.063365 5.696179 14 Ag 5.540708 6.862741 7.452049 6.873225 5.553201 15 Ag 6.794089 7.886176 8.445912 8.005383 6.927764 16 Ag 8.298191 9.549734 10.023104 9.327838 8.050040 17 Ag 10.479974 11.706392 11.963873 11.032735 9.746582 18 Ag 10.812165 12.132719 12.679410 11.978462 10.644263 6 7 8 9 10 6 N 0.000000 7 H 3.897165 0.000000 8 H 2.090712 4.326169 0.000000 9 H 3.392258 2.523336 2.501197 0.000000 10 H 3.392123 2.522869 4.936559 4.337970 0.000000 11 H 2.090337 4.325529 4.175419 4.936234 2.500871 12 Ag 2.248927 6.145535 3.151154 5.320393 5.317496 13 Ag 4.880836 8.737401 5.386276 7.751770 7.780628 14 Ag 4.772876 8.510228 5.290394 7.564098 7.581259 15 Ag 6.265598 9.379416 6.552918 8.456051 8.654221 16 Ag 7.479328 11.041142 8.083141 10.255444 9.883501 17 Ag 9.444439 12.969764 10.418199 12.534785 11.389538 18 Ag 10.013450 13.725254 10.482189 12.802507 12.540121 11 12 13 14 15 11 H 0.000000 12 Ag 3.146571 0.000000 13 Ag 5.426395 2.688560 0.000000 14 Ag 5.314222 2.861573 2.762065 0.000000 15 Ag 6.797592 5.054475 5.508935 2.765789 0.000000 16 Ag 7.624400 5.670008 4.913619 2.884886 2.721862 17 Ag 9.064854 7.605983 6.437422 5.216814 5.368065 18 Ag 10.172607 7.980750 6.409518 5.275879 5.291591 16 17 18 16 Ag 0.000000 17 Ag 2.841951 0.000000 18 Ag 2.844380 2.661127 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2155033 0.0500662 0.0456384 Leave Link 202 at Fri Jul 18 04:10:34 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.2735818716 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 04:10:45 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4217 LenP2D= 17073. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 04:11:00 2008, MaxMem= 1009254400 cpu: 18.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 04:11:11 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10284.0028149860 Leave Link 401 at Fri Jul 18 04:11:30 2008, MaxMem= 1009254400 cpu: 32.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67489656850 DIIS: error= 7.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67489656850 IErMin= 1 ErrMin= 7.58D-04 ErrMax= 7.58D-04 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=4.13D-03 OVMax= 5.21D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67524622578 Delta-E= -0.000349657279 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67524622578 IErMin= 2 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.649D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.649D-01 0.106D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.23D-05 MaxDP=8.75D-04 DE=-3.50D-04 OVMax= 1.63D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67524942075 Delta-E= -0.000003194973 Rises=F Damp=F DIIS: error= 6.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67524942075 IErMin= 3 ErrMin= 6.98D-05 ErrMax= 6.98D-05 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-01 0.564D+00 0.477D+00 Coeff: -0.418D-01 0.564D+00 0.477D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=5.40D-04 DE=-3.19D-06 OVMax= 8.63D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67525155158 Delta-E= -0.000002130829 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67525155158 IErMin= 4 ErrMin= 2.31D-05 ErrMax= 2.31D-05 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.149D+00 0.252D+00 0.612D+00 Coeff: -0.129D-01 0.149D+00 0.252D+00 0.612D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=6.83D-05 DE=-2.13D-06 OVMax= 1.04D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67525167613 Delta-E= -0.000000124548 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67525167613 IErMin= 5 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-02 0.136D-01 0.889D-01 0.317D+00 0.582D+00 Coeff: -0.208D-02 0.136D-01 0.889D-01 0.317D+00 0.582D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=4.56D-05 DE=-1.25D-07 OVMax= 5.82D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67525169517 Delta-E= -0.000000019048 Rises=F Damp=F DIIS: error= 8.17D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67525169517 IErMin= 6 ErrMin= 8.17D-06 ErrMax= 8.17D-06 EMaxC= 1.00D-01 BMatC= 6.03D-09 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-03-0.116D-01 0.283D-01 0.133D+00 0.397D+00 0.453D+00 Coeff: 0.341D-03-0.116D-01 0.283D-01 0.133D+00 0.397D+00 0.453D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.38D-07 MaxDP=2.14D-05 DE=-1.90D-08 OVMax= 2.19D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67525170145 Delta-E= -0.000000006272 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67525170145 IErMin= 7 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 6.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-03-0.626D-02 0.119D-02 0.215D-01 0.108D+00 0.206D+00 Coeff-Com: 0.669D+00 Coeff: 0.349D-03-0.626D-02 0.119D-02 0.215D-01 0.108D+00 0.206D+00 Coeff: 0.669D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=3.47D-06 DE=-6.27D-09 OVMax= 8.89D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67525170170 Delta-E= -0.000000000249 Rises=F Damp=F DIIS: error= 7.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67525170170 IErMin= 8 ErrMin= 7.05D-07 ErrMax= 7.05D-07 EMaxC= 1.00D-01 BMatC= 3.20D-11 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-03-0.275D-02-0.155D-02 0.357D-02 0.331D-01 0.823D-01 Coeff-Com: 0.392D+00 0.494D+00 Coeff: 0.173D-03-0.275D-02-0.155D-02 0.357D-02 0.331D-01 0.823D-01 Coeff: 0.392D+00 0.494D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.17D-08 MaxDP=1.71D-06 DE=-2.49D-10 OVMax= 3.17D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67525170175 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67525170175 IErMin= 9 ErrMin= 1.84D-07 ErrMax= 1.84D-07 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 3.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-04-0.564D-03-0.980D-03-0.950D-03 0.171D-02 0.123D-01 Coeff-Com: 0.110D+00 0.236D+00 0.642D+00 Coeff: 0.427D-04-0.564D-03-0.980D-03-0.950D-03 0.171D-02 0.123D-01 Coeff: 0.110D+00 0.236D+00 0.642D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=4.89D-07 DE=-5.68D-11 OVMax= 8.41D-07 Cycle 10 Pass 1 IDiag 1: E= -1268.67525170173 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 4.96D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.67525170175 IErMin=10 ErrMin= 4.96D-08 ErrMax= 4.96D-08 EMaxC= 1.00D-01 BMatC= 3.05D-13 BMatP= 1.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.629D-05-0.342D-04-0.376D-03-0.990D-03-0.204D-02-0.576D-03 Coeff-Com: 0.208D-01 0.768D-01 0.346D+00 0.561D+00 Coeff: 0.629D-05-0.342D-04-0.376D-03-0.990D-03-0.204D-02-0.576D-03 Coeff: 0.208D-01 0.768D-01 0.346D+00 0.561D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.11D-09 MaxDP=2.07D-07 DE= 1.96D-11 OVMax= 3.33D-07 SCF Done: E(RB+HF-LYP) = -1268.67525170 A.U. after 10 cycles Convg = 0.5106D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246967497120D+02 PE=-6.072650534199D+03 EE= 2.518004950914D+03 Leave Link 502 at Fri Jul 18 04:13:19 2008, MaxMem= 1009254400 cpu: 389.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4217 LenP2D= 17073. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 04:13:37 2008, MaxMem= 1009254400 cpu: 29.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 04:13:48 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 04:14:43 2008, MaxMem= 1009254400 cpu: 178.0 (Enter /share/apps//g03/l716.exe) Dipole = 9.69320546D+00 1.39712536D-01-5.04360684D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324398 0.000238416 -0.000335929 2 6 -0.000012960 0.000154459 0.000150628 3 6 -0.000004324 -0.000209559 -0.000095775 4 6 -0.000040538 0.000042756 0.000092312 5 6 0.000052921 0.000013851 0.000026784 6 7 -0.000200903 -0.000257702 0.000109756 7 1 -0.000031612 0.000003515 0.000056985 8 1 -0.000028789 -0.000010155 0.000014082 9 1 -0.000038492 -0.000041544 0.000033415 10 1 0.000018818 0.000017580 -0.000005272 11 1 0.000020946 0.000050545 -0.000038094 12 47 -0.000064871 -0.000057387 0.000180333 13 47 0.000041306 -0.000064771 -0.000100680 14 47 0.000156220 0.000057799 0.000070563 15 47 -0.000255786 0.000073118 -0.000168422 16 47 0.000124519 -0.000082807 -0.000045397 17 47 0.000024430 0.000225860 0.000063899 18 47 -0.000085285 -0.000153974 -0.000009185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335929 RMS 0.000123470 Leave Link 716 at Fri Jul 18 04:14:54 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000358781 RMS 0.000091170 Search for a local minimum. Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 Trust test= 8.43D-01 RLast= 9.32D-02 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00055 0.00078 0.00163 0.00244 0.00294 Eigenvalues --- 0.00694 0.01299 0.01432 0.01975 0.01992 Eigenvalues --- 0.02017 0.02037 0.02058 0.02111 0.02118 Eigenvalues --- 0.02255 0.02421 0.03942 0.06071 0.06709 Eigenvalues --- 0.07671 0.08176 0.09038 0.09808 0.10057 Eigenvalues --- 0.16000 0.16001 0.16038 0.16078 0.16239 Eigenvalues --- 0.18672 0.22019 0.22048 0.23150 0.23687 Eigenvalues --- 0.24225 0.35408 0.35547 0.35665 0.35830 Eigenvalues --- 0.37522 0.40459 0.41800 0.43162 0.46070 Eigenvalues --- 0.47882 0.51098 0.591981000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.44319770D-06. Quartic linear search produced a step of -0.24648. Iteration 1 RMS(Cart)= 0.00909826 RMS(Int)= 0.00002763 Iteration 2 RMS(Cart)= 0.00003212 RMS(Int)= 0.00001853 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65120 0.00015 0.00007 0.00007 0.00014 2.65133 R2 2.57745 -0.00036 -0.00013 -0.00014 -0.00028 2.57717 R3 2.05026 0.00000 0.00000 0.00000 0.00001 2.05027 R4 2.66056 -0.00014 -0.00007 -0.00007 -0.00013 2.66043 R5 2.05025 0.00006 0.00003 0.00003 0.00005 2.05030 R6 2.65986 0.00005 0.00005 0.00003 0.00007 2.65993 R7 2.05213 0.00006 0.00003 0.00003 0.00006 2.05219 R8 2.65134 0.00009 0.00001 0.00005 0.00007 2.65141 R9 2.05042 0.00002 0.00001 0.00000 0.00001 2.05043 R10 2.57624 0.00010 0.00006 -0.00001 0.00005 2.57629 R11 2.05016 0.00007 0.00003 0.00002 0.00005 2.05020 R12 4.24986 -0.00003 -0.00006 -0.00003 -0.00010 4.24976 R13 5.08064 0.00015 0.00039 0.00002 0.00037 5.08101 R14 5.40759 0.00000 -0.00004 -0.00027 -0.00022 5.40737 R15 9.55157 -0.00005 -0.00851 -0.00298 -0.01155 9.54002 R16 5.21955 -0.00003 -0.00024 0.00032 0.00009 5.21964 R17 5.22658 -0.00017 -0.00089 -0.00080 -0.00164 5.22495 R18 5.14357 -0.00004 0.00018 -0.00188 -0.00170 5.14188 R19 10.14417 0.00004 0.00024 0.00286 0.00309 10.14726 R20 5.37051 -0.00007 0.00065 -0.00092 -0.00026 5.37025 R21 5.02880 0.00016 0.00078 -0.00044 0.00033 5.02914 A1 2.13153 0.00003 0.00002 0.00001 0.00002 2.13155 A2 2.11339 -0.00005 -0.00007 -0.00011 -0.00018 2.11321 A3 2.03826 0.00002 0.00006 0.00011 0.00016 2.03842 A4 2.07638 0.00001 0.00000 -0.00001 -0.00002 2.07637 A5 2.08962 0.00001 -0.00001 0.00006 0.00005 2.08967 A6 2.11717 -0.00002 0.00001 -0.00004 -0.00003 2.11714 A7 2.07568 -0.00001 0.00000 0.00001 0.00002 2.07570 A8 2.10368 0.00000 0.00001 -0.00002 -0.00001 2.10368 A9 2.10382 0.00000 -0.00001 0.00000 -0.00001 2.10381 A10 2.07635 -0.00004 0.00000 -0.00002 -0.00003 2.07632 A11 2.11688 0.00005 0.00002 0.00010 0.00012 2.11700 A12 2.08995 -0.00001 -0.00001 -0.00008 -0.00009 2.08986 A13 2.13193 -0.00003 -0.00003 -0.00003 -0.00006 2.13188 A14 2.11261 0.00002 0.00003 0.00003 0.00006 2.11267 A15 2.03864 0.00001 0.00000 -0.00001 0.00000 2.03863 A16 2.07449 0.00003 0.00002 0.00004 0.00006 2.07455 A17 2.10560 -0.00010 -0.00008 -0.00061 -0.00069 2.10491 A18 2.10267 0.00007 0.00008 0.00055 0.00063 2.10330 A19 2.83712 0.00007 0.00002 0.00021 0.00022 2.83733 A20 2.40497 -0.00004 0.00012 -0.00022 -0.00009 2.40489 A21 1.96123 0.00000 -0.00148 -0.00036 -0.00187 1.95936 A22 1.48135 -0.00006 0.00158 0.00023 0.00184 1.48319 A23 2.97607 -0.00020 0.00278 -0.00247 0.00027 2.97635 A24 1.54145 0.00030 0.00282 0.00102 0.00388 1.54533 A25 1.63510 -0.00012 0.00312 -0.00142 0.00173 1.63683 A26 1.10698 0.00027 0.00010 0.00054 0.00060 1.10758 A27 1.25399 -0.00014 -0.00009 -0.00213 -0.00226 1.25173 A28 1.29075 -0.00010 0.00041 -0.00232 -0.00191 1.28884 A29 1.08459 -0.00033 -0.00025 -0.00049 -0.00075 1.08384 D1 0.00007 0.00001 0.00001 0.00011 0.00013 0.00019 D2 3.13958 0.00001 0.00001 0.00002 0.00003 3.13961 D3 -3.13909 0.00000 0.00006 -0.00006 0.00000 -3.13910 D4 0.00042 0.00000 0.00006 -0.00016 -0.00010 0.00032 D5 0.00060 -0.00001 -0.00006 -0.00003 -0.00009 0.00051 D6 -3.10976 -0.00002 -0.00094 0.00079 -0.00015 -3.10990 D7 3.13986 0.00000 -0.00010 0.00014 0.00003 3.13989 D8 0.02950 -0.00001 -0.00099 0.00096 -0.00003 0.02948 D9 -0.00084 0.00000 0.00004 -0.00006 -0.00002 -0.00086 D10 3.13950 -0.00001 0.00002 -0.00015 -0.00013 3.13937 D11 -3.14033 0.00000 0.00004 0.00004 0.00008 -3.14025 D12 0.00002 0.00000 0.00002 -0.00005 -0.00003 -0.00002 D13 0.00095 -0.00001 -0.00005 -0.00007 -0.00012 0.00083 D14 3.14039 -0.00001 -0.00006 0.00000 -0.00006 3.14033 D15 -3.13939 0.00000 -0.00002 0.00002 0.00000 -3.13939 D16 0.00005 0.00000 -0.00004 0.00009 0.00005 0.00010 D17 -0.00029 0.00001 0.00000 0.00016 0.00016 -0.00013 D18 3.13922 -0.00001 -0.00009 0.00008 -0.00002 3.13921 D19 -3.13977 0.00001 0.00002 0.00009 0.00011 -3.13966 D20 -0.00025 -0.00001 -0.00008 0.00001 -0.00007 -0.00032 D21 -0.00049 0.00000 0.00006 -0.00011 -0.00006 -0.00054 D22 3.10992 0.00001 0.00093 -0.00095 -0.00002 3.10990 D23 -3.14008 0.00002 0.00014 -0.00003 0.00011 -3.13997 D24 -0.02967 0.00002 0.00102 -0.00087 0.00015 -0.02953 D25 1.48154 0.00001 -0.00191 0.01261 0.01069 1.49223 D26 -1.56749 -0.00004 -0.00427 0.00831 0.00402 -1.56347 D27 -1.50150 0.00007 -0.00461 0.01098 0.00640 -1.49510 D28 -1.62831 0.00000 -0.00280 0.01345 0.01064 -1.61768 D29 1.60585 -0.00005 -0.00516 0.00915 0.00396 1.60981 D30 1.67183 0.00006 -0.00551 0.01182 0.00635 1.67818 D31 -2.69737 -0.00005 -0.00759 0.00388 -0.00370 -2.70107 D32 -2.44187 0.00005 -0.00745 0.00261 -0.00484 -2.44671 D33 0.49177 -0.00004 -0.00840 0.00337 -0.00502 0.48675 D34 0.74726 0.00006 -0.00826 0.00209 -0.00615 0.74111 D35 1.46084 -0.00008 0.00441 0.01602 0.02043 1.48127 D36 1.70873 0.00012 0.00483 0.01534 0.02015 1.72887 D37 -1.85098 0.00006 0.00359 -0.00830 -0.00473 -1.85570 D38 -1.58325 0.00001 0.00183 -0.00845 -0.00661 -1.58986 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.034211 0.001800 NO RMS Displacement 0.009105 0.001200 NO Predicted change in Energy=-2.123073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 04:15:05 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790085 -0.189451 0.178021 2 6 0 0.070156 0.041984 1.359808 3 6 0 0.175200 1.297850 1.987329 4 6 0 1.000240 2.280937 1.409298 5 6 0 1.690731 1.978513 0.225932 6 7 0 1.588968 0.762944 -0.382892 7 1 0 -0.372492 1.505139 2.901875 8 1 0 0.732479 -1.143654 -0.335111 9 1 0 -0.555481 -0.743184 1.771210 10 1 0 1.108377 3.262077 1.859836 11 1 0 2.333896 2.711532 -0.249542 12 47 0 2.672639 0.357569 -2.311305 13 47 0 3.255888 0.120865 -4.925345 14 47 0 5.191454 -0.716655 -3.141691 15 47 0 7.096980 -1.957577 -1.568834 16 47 0 7.960715 -0.912431 -3.927919 17 47 0 9.629953 0.899534 -5.344366 18 47 0 9.288937 -1.535468 -6.362703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403026 0.000000 3 C 2.421517 1.407840 0.000000 4 C 2.768217 2.424957 1.407577 0.000000 5 C 2.348089 2.768046 2.421292 1.403065 0.000000 6 N 1.363779 2.421482 2.811194 2.421332 1.363316 7 H 3.412126 2.171343 1.085970 2.171185 3.411985 8 H 1.084954 2.171902 3.415439 3.852594 3.313750 9 H 2.157642 1.084971 2.178628 3.420023 3.852400 10 H 3.852643 3.420077 2.178363 1.085041 2.157850 11 H 3.313889 3.852403 3.414975 2.171589 1.084921 12 Ag 3.168593 4.511051 5.059603 4.509894 3.166887 13 Ag 5.676338 7.046862 7.659046 7.062687 5.695281 14 Ag 5.538093 6.860519 7.451703 6.874833 5.555167 15 Ag 6.778989 7.870924 8.435351 8.000282 6.923982 16 Ag 8.294539 9.546302 10.024457 9.334436 8.057589 17 Ag 10.479785 11.707735 11.970996 11.045007 9.758261 18 Ag 10.808483 12.128951 12.681124 11.986302 10.653211 6 7 8 9 10 6 N 0.000000 7 H 3.897162 0.000000 8 H 2.090687 4.326100 0.000000 9 H 3.392232 2.523261 2.501160 0.000000 10 H 3.392118 2.523024 4.936553 4.338018 0.000000 11 H 2.090381 4.325662 4.175442 4.936294 2.500895 12 Ag 2.248877 6.145485 3.150117 5.319713 5.318035 13 Ag 4.881062 8.737661 5.388585 7.753513 7.779312 14 Ag 4.772639 8.509909 5.285989 7.560725 7.584003 15 Ag 6.256668 9.368600 6.533867 8.437465 8.652395 16 Ag 7.481528 11.042331 8.075217 10.248625 9.893390 17 Ag 9.449461 12.977525 10.413083 12.532877 11.406112 18 Ag 10.016504 13.726649 10.473698 12.794562 12.551818 11 12 13 14 15 11 H 0.000000 12 Ag 3.147499 0.000000 13 Ag 5.424459 2.688757 0.000000 14 Ag 5.318141 2.861455 2.762114 0.000000 15 Ag 6.799123 5.048362 5.508183 2.764923 0.000000 16 Ag 7.637058 5.673631 4.919143 2.885358 2.720965 17 Ag 9.081465 7.609034 6.435107 5.211921 5.369700 18 Ag 10.187263 7.985788 6.419277 5.275864 5.288103 16 17 18 16 Ag 0.000000 17 Ag 2.841812 0.000000 18 Ag 2.842626 2.661304 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2159780 0.0500540 0.0456033 Leave Link 202 at Fri Jul 18 04:15:16 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.3551968083 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 04:15:27 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4217 LenP2D= 17077. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 226 227 227 227. Leave Link 302 at Fri Jul 18 04:15:42 2008, MaxMem= 1009254400 cpu: 17.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 04:15:53 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10283.9115013713 Leave Link 401 at Fri Jul 18 04:16:12 2008, MaxMem= 1009254400 cpu: 32.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67519712930 DIIS: error= 4.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67519712930 IErMin= 1 ErrMin= 4.80D-04 ErrMax= 4.80D-04 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 2.09D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.87D-05 MaxDP=1.65D-03 OVMax= 2.19D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67525357194 Delta-E= -0.000056442640 Rises=F Damp=F DIIS: error= 7.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67525357194 IErMin= 2 ErrMin= 7.20D-05 ErrMax= 7.20D-05 EMaxC= 1.00D-01 BMatC= 2.83D-07 BMatP= 2.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.807D-01 0.108D+01 Coeff: -0.807D-01 0.108D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.22D-06 MaxDP=1.77D-04 DE=-5.64D-05 OVMax= 3.03D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67525416236 Delta-E= -0.000000590422 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67525416236 IErMin= 3 ErrMin= 3.89D-05 ErrMax= 3.89D-05 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 2.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-01 0.555D+00 0.493D+00 Coeff: -0.471D-01 0.555D+00 0.493D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=1.27D-04 DE=-5.90D-07 OVMax= 2.05D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67525437825 Delta-E= -0.000000215889 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67525437825 IErMin= 4 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.884D-02 0.868D-01 0.262D+00 0.660D+00 Coeff: -0.884D-02 0.868D-01 0.262D+00 0.660D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=2.61D-05 DE=-2.16D-07 OVMax= 7.95D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.67525440157 Delta-E= -0.000000023320 Rises=F Damp=F DIIS: error= 4.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67525440157 IErMin= 5 ErrMin= 4.99D-06 ErrMax= 4.99D-06 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.720D-02 0.110D+00 0.364D+00 0.520D+00 Coeff: -0.152D-02 0.720D-02 0.110D+00 0.364D+00 0.520D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.30D-07 MaxDP=1.13D-05 DE=-2.33D-08 OVMax= 2.41D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67525440475 Delta-E= -0.000000003179 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67525440475 IErMin= 6 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 3.49D-10 BMatP= 2.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.850D-02 0.290D-01 0.124D+00 0.300D+00 0.556D+00 Coeff: 0.353D-03-0.850D-02 0.290D-01 0.124D+00 0.300D+00 0.556D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=5.54D-06 DE=-3.18D-09 OVMax= 6.39D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.67525440508 Delta-E= -0.000000000334 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67525440508 IErMin= 7 ErrMin= 7.09D-07 ErrMax= 7.09D-07 EMaxC= 1.00D-01 BMatC= 5.83D-11 BMatP= 3.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-03-0.635D-02 0.120D-02 0.241D-01 0.112D+00 0.339D+00 Coeff-Com: 0.529D+00 Coeff: 0.429D-03-0.635D-02 0.120D-02 0.241D-01 0.112D+00 0.339D+00 Coeff: 0.529D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.22D-08 MaxDP=2.07D-06 DE=-3.34D-10 OVMax= 2.82D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67525440513 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67525440513 IErMin= 8 ErrMin= 2.48D-07 ErrMax= 2.48D-07 EMaxC= 1.00D-01 BMatC= 7.44D-12 BMatP= 5.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-03-0.330D-02-0.199D-02 0.426D-02 0.450D-01 0.164D+00 Coeff-Com: 0.339D+00 0.453D+00 Coeff: 0.241D-03-0.330D-02-0.199D-02 0.426D-02 0.450D-01 0.164D+00 Coeff: 0.339D+00 0.453D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=6.80D-07 DE=-4.91D-11 OVMax= 1.11D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67525440513 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.63D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67525440513 IErMin= 9 ErrMin= 3.63D-08 ErrMax= 3.63D-08 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 7.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D-04-0.707D-03-0.799D-03-0.294D-03 0.699D-02 0.320D-01 Coeff-Com: 0.859D-01 0.179D+00 0.697D+00 Coeff: 0.557D-04-0.707D-03-0.799D-03-0.294D-03 0.699D-02 0.320D-01 Coeff: 0.859D-01 0.179D+00 0.697D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.87D-09 MaxDP=1.82D-07 DE=-3.18D-12 OVMax= 2.64D-07 SCF Done: E(RB+HF-LYP) = -1268.67525441 A.U. after 9 cycles Convg = 0.4866D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246966949405D+02 PE=-6.072812244037D+03 EE= 2.518085097883D+03 Leave Link 502 at Fri Jul 18 04:17:54 2008, MaxMem= 1009254400 cpu: 363.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4217 LenP2D= 17077. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 04:18:12 2008, MaxMem= 1009254400 cpu: 29.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 04:18:23 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 04:19:19 2008, MaxMem= 1009254400 cpu: 178.5 (Enter /share/apps//g03/l716.exe) Dipole = 9.69388397D+00 1.33635349D-01-5.04438376D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233019 0.000165543 -0.000221914 2 6 -0.000011675 0.000108035 0.000107294 3 6 -0.000007636 -0.000144247 -0.000065262 4 6 -0.000012931 0.000021882 0.000059569 5 6 0.000034843 0.000023448 0.000024659 6 7 -0.000153893 -0.000204975 0.000067362 7 1 -0.000017934 0.000000882 0.000041687 8 1 -0.000025244 -0.000004305 0.000005093 9 1 -0.000024595 -0.000031874 0.000021189 10 1 0.000011674 0.000011328 0.000001983 11 1 0.000013106 0.000034488 -0.000026139 12 47 -0.000034957 -0.000022541 0.000153836 13 47 0.000044346 -0.000062449 -0.000084561 14 47 0.000108193 0.000050338 0.000049884 15 47 -0.000225228 0.000035129 -0.000089293 16 47 0.000080781 -0.000041957 -0.000031110 17 47 0.000037609 0.000223735 0.000062263 18 47 -0.000049480 -0.000162459 -0.000076541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233019 RMS 0.000094054 Leave Link 716 at Fri Jul 18 04:19:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000249168 RMS 0.000063772 Search for a local minimum. Step number 40 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 Trust test= 1.27D+00 RLast= 3.89D-02 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00037 0.00071 0.00164 0.00244 0.00330 Eigenvalues --- 0.00703 0.01319 0.01405 0.01976 0.02001 Eigenvalues --- 0.02021 0.02055 0.02058 0.02112 0.02116 Eigenvalues --- 0.02234 0.02260 0.03970 0.05239 0.06369 Eigenvalues --- 0.07581 0.08220 0.08865 0.09384 0.10047 Eigenvalues --- 0.15505 0.16000 0.16001 0.16060 0.16095 Eigenvalues --- 0.16416 0.22007 0.22048 0.22280 0.23656 Eigenvalues --- 0.24085 0.35408 0.35547 0.35667 0.35829 Eigenvalues --- 0.37529 0.41799 0.42387 0.43229 0.45933 Eigenvalues --- 0.47383 0.51172 0.555311000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.10398338D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.02616209 RMS(Int)= 0.00037321 Iteration 2 RMS(Cart)= 0.00035594 RMS(Int)= 0.00005351 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00005351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65133 0.00011 0.00000 0.00038 0.00038 2.65172 R2 2.57717 -0.00025 0.00000 -0.00068 -0.00068 2.57648 R3 2.05027 0.00000 0.00000 0.00002 0.00002 2.05028 R4 2.66043 -0.00010 0.00000 -0.00030 -0.00030 2.66013 R5 2.05030 0.00004 0.00000 0.00008 0.00008 2.05038 R6 2.65993 0.00004 0.00000 0.00018 0.00018 2.66011 R7 2.05219 0.00004 0.00000 0.00010 0.00010 2.05229 R8 2.65141 0.00005 0.00000 0.00007 0.00007 2.65148 R9 2.05043 0.00001 0.00000 0.00001 0.00001 2.05044 R10 2.57629 0.00008 0.00000 0.00013 0.00013 2.57642 R11 2.05020 0.00005 0.00000 0.00007 0.00007 2.05027 R12 4.24976 -0.00002 0.00000 -0.00021 -0.00021 4.24955 R13 5.08101 0.00013 0.00000 0.00172 0.00160 5.08261 R14 5.40737 0.00000 0.00000 -0.00098 -0.00071 5.40666 R15 9.54002 -0.00004 0.00000 -0.01101 -0.01123 9.52879 R16 5.21964 -0.00004 0.00000 -0.00018 -0.00014 5.21950 R17 5.22495 -0.00013 0.00000 -0.00463 -0.00444 5.22051 R18 5.14188 0.00000 0.00000 -0.00364 -0.00362 5.13826 R19 10.14726 0.00005 0.00000 0.00517 0.00515 10.15241 R20 5.37025 -0.00002 0.00000 -0.00126 -0.00123 5.36901 R21 5.02914 0.00019 0.00000 0.00144 0.00144 5.03057 A1 2.13155 0.00002 0.00000 0.00002 0.00002 2.13157 A2 2.11321 -0.00003 0.00000 -0.00049 -0.00049 2.11272 A3 2.03842 0.00001 0.00000 0.00046 0.00046 2.03889 A4 2.07637 0.00001 0.00000 -0.00005 -0.00005 2.07631 A5 2.08967 0.00000 0.00000 0.00012 0.00012 2.08980 A6 2.11714 -0.00001 0.00000 -0.00007 -0.00007 2.11707 A7 2.07570 0.00000 0.00000 0.00004 0.00004 2.07574 A8 2.10368 0.00000 0.00000 0.00002 0.00002 2.10370 A9 2.10381 0.00000 0.00000 -0.00007 -0.00007 2.10374 A10 2.07632 -0.00003 0.00000 -0.00006 -0.00006 2.07626 A11 2.11700 0.00003 0.00000 0.00028 0.00028 2.11728 A12 2.08986 0.00000 0.00000 -0.00022 -0.00022 2.08964 A13 2.13188 -0.00002 0.00000 -0.00012 -0.00012 2.13175 A14 2.11267 0.00001 0.00000 0.00019 0.00019 2.11286 A15 2.03863 0.00001 0.00000 -0.00006 -0.00006 2.03857 A16 2.07455 0.00002 0.00000 0.00017 0.00017 2.07472 A17 2.10491 -0.00004 0.00000 -0.00155 -0.00155 2.10336 A18 2.10330 0.00002 0.00000 0.00136 0.00136 2.10466 A19 2.83733 0.00006 0.00000 0.00038 0.00036 2.83769 A20 2.40489 -0.00003 0.00000 -0.00007 -0.00005 2.40484 A21 1.95936 0.00000 0.00000 -0.00037 -0.00042 1.95894 A22 1.48319 -0.00006 0.00000 0.00012 0.00018 1.48337 A23 2.97635 -0.00017 0.00000 -0.00832 -0.00846 2.96789 A24 1.54533 0.00021 0.00000 0.00367 0.00374 1.54907 A25 1.63683 -0.00007 0.00000 -0.00235 -0.00229 1.63454 A26 1.10758 0.00019 0.00000 0.00217 0.00210 1.10968 A27 1.25173 -0.00009 0.00000 -0.00403 -0.00412 1.24760 A28 1.28884 0.00005 0.00000 -0.00387 -0.00386 1.28498 A29 1.08384 -0.00012 0.00000 -0.00136 -0.00138 1.08246 D1 0.00019 0.00001 0.00000 0.00039 0.00039 0.00058 D2 3.13961 0.00001 0.00000 0.00011 0.00011 3.13972 D3 -3.13910 0.00000 0.00000 -0.00002 -0.00002 -3.13912 D4 0.00032 0.00000 0.00000 -0.00031 -0.00031 0.00002 D5 0.00051 -0.00001 0.00000 -0.00019 -0.00019 0.00033 D6 -3.10990 -0.00002 0.00000 0.00038 0.00038 -3.10952 D7 3.13989 0.00000 0.00000 0.00021 0.00021 3.14011 D8 0.02948 -0.00001 0.00000 0.00078 0.00078 0.03026 D9 -0.00086 0.00000 0.00000 -0.00017 -0.00017 -0.00103 D10 3.13937 0.00000 0.00000 -0.00037 -0.00037 3.13900 D11 -3.14025 0.00000 0.00000 0.00012 0.00012 -3.14012 D12 -0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00010 D13 0.00083 0.00000 0.00000 -0.00024 -0.00024 0.00059 D14 3.14033 -0.00001 0.00000 -0.00011 -0.00011 3.14022 D15 -3.13939 0.00000 0.00000 -0.00004 -0.00004 -3.13943 D16 0.00010 0.00000 0.00000 0.00009 0.00009 0.00019 D17 -0.00013 0.00000 0.00000 0.00046 0.00046 0.00033 D18 3.13921 -0.00001 0.00000 0.00007 0.00007 3.13928 D19 -3.13966 0.00001 0.00000 0.00034 0.00034 -3.13932 D20 -0.00032 0.00000 0.00000 -0.00005 -0.00005 -0.00037 D21 -0.00054 0.00000 0.00000 -0.00025 -0.00025 -0.00079 D22 3.10990 0.00001 0.00000 -0.00087 -0.00087 3.10903 D23 -3.13997 0.00001 0.00000 0.00012 0.00012 -3.13985 D24 -0.02953 0.00002 0.00000 -0.00050 -0.00050 -0.03003 D25 1.49223 0.00001 0.00000 0.03656 0.03654 1.52877 D26 -1.56347 -0.00003 0.00000 0.02578 0.02573 -1.53774 D27 -1.49510 0.00007 0.00000 0.03372 0.03378 -1.46132 D28 -1.61768 0.00000 0.00000 0.03716 0.03714 -1.58053 D29 1.60981 -0.00004 0.00000 0.02638 0.02633 1.63615 D30 1.67818 0.00006 0.00000 0.03432 0.03438 1.71256 D31 -2.70107 -0.00002 0.00000 0.01164 0.01168 -2.68938 D32 -2.44671 0.00005 0.00000 0.00994 0.00994 -2.43677 D33 0.48675 -0.00001 0.00000 0.01074 0.01081 0.49756 D34 0.74111 0.00006 0.00000 0.00904 0.00907 0.75018 D35 1.48127 -0.00006 0.00000 0.04588 0.04584 1.52711 D36 1.72887 0.00009 0.00000 0.04554 0.04547 1.77434 D37 -1.85570 0.00005 0.00000 -0.01686 -0.01688 -1.87258 D38 -1.58986 0.00001 0.00000 -0.01657 -0.01656 -1.60642 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.092431 0.001800 NO RMS Displacement 0.026278 0.001200 NO Predicted change in Energy=-4.579485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 04:19:40 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811624 -0.191718 0.185773 2 6 0 0.093897 0.034168 1.370212 3 6 0 0.180429 1.295216 1.989756 4 6 0 0.985425 2.289048 1.401694 5 6 0 1.675206 1.991438 0.216649 6 7 0 1.591029 0.770660 -0.384544 7 1 0 -0.366238 1.498543 2.905869 8 1 0 0.767606 -1.149975 -0.321132 9 1 0 -0.516097 -0.759169 1.789471 10 1 0 1.078978 3.274669 1.845676 11 1 0 2.303297 2.732460 -0.266587 12 47 0 2.669437 0.369843 -2.316727 13 47 0 3.251565 0.152392 -4.933556 14 47 0 5.180258 -0.714615 -3.156674 15 47 0 7.057933 -2.006490 -1.595519 16 47 0 7.955562 -0.930686 -3.925787 17 47 0 9.633649 0.896562 -5.310479 18 47 0 9.305167 -1.531823 -6.350494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403229 0.000000 3 C 2.421515 1.407681 0.000000 4 C 2.768189 2.424932 1.407670 0.000000 5 C 2.347956 2.768059 2.421361 1.403104 0.000000 6 N 1.363417 2.421362 2.811094 2.421343 1.363385 7 H 3.412223 2.171258 1.086025 2.171274 3.412088 8 H 1.084964 2.171802 3.415251 3.852590 3.313823 9 H 2.157937 1.085014 2.178477 3.420024 3.852456 10 H 3.852609 3.420131 2.178619 1.085045 2.157753 11 H 3.313690 3.852446 3.415161 2.171765 1.084956 12 Ag 3.166910 4.509944 5.059374 4.510642 3.167974 13 Ag 5.681483 7.051406 7.659645 7.059467 5.691363 14 Ag 5.525426 6.850141 7.451406 6.884572 5.566635 15 Ag 6.744092 7.839493 8.429444 8.019369 6.945584 16 Ag 8.275678 9.528080 10.020029 9.345135 8.071026 17 Ag 10.450897 11.678279 11.950553 11.035581 9.751139 18 Ag 10.800876 12.120607 12.681196 11.996398 10.665694 6 7 8 9 10 6 N 0.000000 7 H 3.897118 0.000000 8 H 2.090666 4.325943 0.000000 9 H 3.392153 2.523107 2.501053 0.000000 10 H 3.392070 2.523347 4.936546 4.338119 0.000000 11 H 2.090431 4.325904 4.175479 4.936379 2.500920 12 Ag 2.248765 6.145306 3.147889 5.318191 5.319132 13 Ag 4.881920 8.738261 5.398209 7.760497 7.773463 14 Ag 4.772139 8.509766 5.263205 7.544190 7.599895 15 Ag 6.250286 9.363016 6.475021 8.389273 8.687944 16 Ag 7.479456 11.037437 8.044149 10.220695 9.913738 17 Ag 9.432095 12.956407 10.377312 12.496723 11.403874 18 Ag 10.020075 13.725867 10.458917 12.779407 12.567806 11 12 13 14 15 11 H 0.000000 12 Ag 3.149459 0.000000 13 Ag 5.416324 2.689601 0.000000 14 Ag 5.339648 2.861081 2.762040 0.000000 15 Ag 6.843265 5.042420 5.503790 2.762573 0.000000 16 Ag 7.665278 5.676581 4.931151 2.887998 2.719051 17 Ag 9.085451 7.598700 6.436370 5.202640 5.372424 18 Ag 10.209026 7.995031 6.441303 5.280453 5.280639 16 17 18 16 Ag 0.000000 17 Ag 2.841159 0.000000 18 Ag 2.839366 2.662064 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2155880 0.0500506 0.0456435 Leave Link 202 at Fri Jul 18 04:19:52 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.5275377334 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 04:20:02 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4217 LenP2D= 17077. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 226 226 226 226. Leave Link 302 at Fri Jul 18 04:20:18 2008, MaxMem= 1009254400 cpu: 17.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 04:20:29 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10283.7615048381 Leave Link 401 at Fri Jul 18 04:20:47 2008, MaxMem= 1009254400 cpu: 32.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67455905781 DIIS: error= 2.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67455905781 IErMin= 1 ErrMin= 2.03D-03 ErrMax= 2.03D-03 EMaxC= 1.00D-01 BMatC= 2.35D-04 BMatP= 2.35D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.03D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.091 Goal= None Shift= 0.000 GapD= 0.091 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.87D-04 MaxDP=5.75D-03 OVMax= 8.96D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67488825932 Delta-E= -0.000329201509 Rises=F Damp=T DIIS: error= 1.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67488825932 IErMin= 2 ErrMin= 1.17D-03 ErrMax= 1.17D-03 EMaxC= 1.00D-01 BMatC= 7.04D-05 BMatP= 2.35D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: -0.119D+01 0.219D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.118D+01 0.218D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=3.54D-03 DE=-3.29D-04 OVMax= 1.25D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67525919933 Delta-E= -0.000370940009 Rises=F Damp=F DIIS: error= 8.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67525919933 IErMin= 3 ErrMin= 8.00D-05 ErrMax= 8.00D-05 EMaxC= 1.00D-01 BMatC= 5.53D-07 BMatP= 7.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D+00 0.733D+00 0.669D+00 Coeff: -0.402D+00 0.733D+00 0.669D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.55D-06 MaxDP=3.16D-04 DE=-3.71D-04 OVMax= 5.39D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67525957034 Delta-E= -0.000000371009 Rises=F Damp=F DIIS: error= 7.87D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67525957034 IErMin= 4 ErrMin= 7.87D-05 ErrMax= 7.87D-05 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 5.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-01 0.117D+00 0.444D+00 0.504D+00 Coeff: -0.661D-01 0.117D+00 0.444D+00 0.504D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=1.09D-04 DE=-3.71D-07 OVMax= 3.01D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67526004875 Delta-E= -0.000000478414 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67526004875 IErMin= 5 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 8.33D-09 BMatP= 3.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-02-0.376D-02 0.138D+00 0.200D+00 0.664D+00 Coeff: 0.124D-02-0.376D-02 0.138D+00 0.200D+00 0.664D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.77D-07 MaxDP=2.68D-05 DE=-4.78D-07 OVMax= 5.26D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67526005774 Delta-E= -0.000000008992 Rises=F Damp=F DIIS: error= 4.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67526005774 IErMin= 6 ErrMin= 4.65D-06 ErrMax= 4.65D-06 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 8.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.980D-02-0.184D-01 0.191D-01 0.487D-01 0.380D+00 0.561D+00 Coeff: 0.980D-02-0.184D-01 0.191D-01 0.487D-01 0.380D+00 0.561D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.80D-07 MaxDP=1.14D-05 DE=-8.99D-09 OVMax= 2.17D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67526006057 Delta-E= -0.000000002829 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67526006057 IErMin= 7 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-02-0.104D-01-0.195D-02 0.112D-01 0.164D+00 0.316D+00 Coeff-Com: 0.516D+00 Coeff: 0.561D-02-0.104D-01-0.195D-02 0.112D-01 0.164D+00 0.316D+00 Coeff: 0.516D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=3.92D-06 DE=-2.83D-09 OVMax= 5.64D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67526006084 Delta-E= -0.000000000265 Rises=F Damp=F DIIS: error= 4.33D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67526006084 IErMin= 8 ErrMin= 4.33D-07 ErrMax= 4.33D-07 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 2.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-02-0.501D-02-0.208D-02 0.405D-02 0.737D-01 0.151D+00 Coeff-Com: 0.303D+00 0.473D+00 Coeff: 0.271D-02-0.501D-02-0.208D-02 0.405D-02 0.737D-01 0.151D+00 Coeff: 0.303D+00 0.473D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=1.34D-06 DE=-2.65D-10 OVMax= 1.39D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67526006086 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67526006086 IErMin= 9 ErrMin= 1.52D-07 ErrMax= 1.52D-07 EMaxC= 1.00D-01 BMatC= 2.52D-12 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-03-0.708D-03-0.813D-03-0.905D-04 0.738D-02 0.206D-01 Coeff-Com: 0.711D-01 0.292D+00 0.610D+00 Coeff: 0.387D-03-0.708D-03-0.813D-03-0.905D-04 0.738D-02 0.206D-01 Coeff: 0.711D-01 0.292D+00 0.610D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=4.40D-07 DE=-2.23D-11 OVMax= 5.37D-07 Cycle 10 Pass 1 IDiag 1: E= -1268.67526006085 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 2.53D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.67526006086 IErMin=10 ErrMin= 2.53D-08 ErrMax= 2.53D-08 EMaxC= 1.00D-01 BMatC= 2.72D-13 BMatP= 2.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.799D-04 0.152D-03-0.202D-03-0.483D-03-0.361D-02-0.485D-02 Coeff-Com: 0.182D-02 0.103D+00 0.337D+00 0.568D+00 Coeff: -0.799D-04 0.152D-03-0.202D-03-0.483D-03-0.361D-02-0.485D-02 Coeff: 0.182D-02 0.103D+00 0.337D+00 0.568D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.27D-09 MaxDP=2.02D-07 DE= 7.73D-12 OVMax= 3.51D-07 SCF Done: E(RB+HF-LYP) = -1268.67526006 A.U. after 10 cycles Convg = 0.5272D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246967169612D+02 PE=-6.073154433638D+03 EE= 2.518254918883D+03 Leave Link 502 at Fri Jul 18 04:22:36 2008, MaxMem= 1009254400 cpu: 389.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4217 LenP2D= 17077. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 04:22:58 2008, MaxMem= 1009254400 cpu: 39.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 04:23:08 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 04:24:04 2008, MaxMem= 1009254400 cpu: 179.0 (Enter /share/apps//g03/l716.exe) Dipole = 9.69466643D+00 1.32303847D-01-5.03808238D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010636 -0.000008208 0.000084579 2 6 0.000011003 0.000015590 -0.000019906 3 6 -0.000008955 0.000001000 0.000003359 4 6 0.000041577 -0.000018057 0.000002674 5 6 -0.000005017 0.000024688 0.000000310 6 7 -0.000052740 -0.000087198 -0.000053661 7 1 0.000006926 -0.000006853 0.000014127 8 1 -0.000016177 0.000014685 -0.000026459 9 1 -0.000001473 -0.000020122 -0.000002205 10 1 -0.000005412 -0.000001857 0.000023083 11 1 0.000002688 0.000011633 -0.000004488 12 47 0.000041504 0.000053289 0.000078725 13 47 0.000029152 -0.000051241 -0.000016452 14 47 0.000062881 0.000042404 -0.000048975 15 47 -0.000154900 -0.000069211 0.000129310 16 47 -0.000045031 0.000053078 -0.000021621 17 47 0.000058672 0.000170987 0.000018987 18 47 0.000024667 -0.000124607 -0.000161388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170987 RMS 0.000057002 Leave Link 716 at Fri Jul 18 04:24:15 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000270485 RMS 0.000052257 Search for a local minimum. Step number 41 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 Trust test= 1.24D+00 RLast= 1.09D-01 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00028 0.00045 0.00154 0.00244 0.00318 Eigenvalues --- 0.00712 0.01309 0.01395 0.01976 0.02006 Eigenvalues --- 0.02022 0.02051 0.02056 0.02107 0.02112 Eigenvalues --- 0.02262 0.02468 0.03834 0.05015 0.06329 Eigenvalues --- 0.07523 0.07996 0.08847 0.09246 0.10039 Eigenvalues --- 0.15670 0.16000 0.16001 0.16058 0.16087 Eigenvalues --- 0.16419 0.22012 0.22046 0.22317 0.23661 Eigenvalues --- 0.24208 0.35408 0.35547 0.35667 0.35830 Eigenvalues --- 0.37534 0.41799 0.42707 0.43450 0.47221 Eigenvalues --- 0.48862 0.51558 0.558031000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.70069632D-06. Quartic linear search produced a step of 0.29918. Iteration 1 RMS(Cart)= 0.02346830 RMS(Int)= 0.00033636 Iteration 2 RMS(Cart)= 0.00036117 RMS(Int)= 0.00001502 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65172 -0.00001 0.00011 0.00000 0.00011 2.65183 R2 2.57648 0.00001 -0.00020 -0.00001 -0.00021 2.57627 R3 2.05028 0.00000 0.00001 0.00000 0.00000 2.05029 R4 2.66013 0.00001 -0.00009 0.00000 -0.00009 2.66005 R5 2.05038 0.00001 0.00002 0.00001 0.00004 2.05042 R6 2.66011 0.00000 0.00005 0.00001 0.00006 2.66017 R7 2.05229 0.00001 0.00003 0.00000 0.00004 2.05233 R8 2.65148 0.00000 0.00002 -0.00003 -0.00001 2.65148 R9 2.05044 0.00001 0.00000 0.00001 0.00001 2.05045 R10 2.57642 0.00003 0.00004 0.00005 0.00009 2.57651 R11 2.05027 0.00001 0.00002 0.00001 0.00003 2.05030 R12 4.24955 0.00000 -0.00006 -0.00003 -0.00009 4.24946 R13 5.08261 0.00007 0.00048 0.00077 0.00121 5.08382 R14 5.40666 0.00000 -0.00021 -0.00060 -0.00073 5.40593 R15 9.52879 -0.00003 -0.00336 0.01005 0.00663 9.53542 R16 5.21950 -0.00005 -0.00004 -0.00051 -0.00054 5.21896 R17 5.22051 -0.00005 -0.00133 -0.00061 -0.00188 5.21863 R18 5.13826 0.00010 -0.00108 0.00210 0.00102 5.13928 R19 10.15241 0.00007 0.00154 0.00295 0.00448 10.15689 R20 5.36901 0.00007 -0.00037 0.00115 0.00079 5.36981 R21 5.03057 0.00018 0.00043 0.00102 0.00145 5.03202 A1 2.13157 0.00000 0.00001 0.00001 0.00001 2.13159 A2 2.11272 0.00001 -0.00015 0.00003 -0.00011 2.11261 A3 2.03889 -0.00001 0.00014 -0.00004 0.00010 2.03899 A4 2.07631 0.00001 -0.00002 0.00001 -0.00001 2.07631 A5 2.08980 -0.00001 0.00004 -0.00004 -0.00001 2.08979 A6 2.11707 0.00001 -0.00002 0.00003 0.00001 2.11708 A7 2.07574 0.00000 0.00001 -0.00001 0.00001 2.07575 A8 2.10370 0.00000 0.00001 0.00003 0.00004 2.10374 A9 2.10374 0.00000 -0.00002 -0.00002 -0.00004 2.10370 A10 2.07626 0.00000 -0.00002 0.00000 -0.00002 2.07624 A11 2.11728 -0.00002 0.00008 -0.00006 0.00002 2.11730 A12 2.08964 0.00001 -0.00007 0.00006 -0.00001 2.08963 A13 2.13175 0.00000 -0.00004 0.00001 -0.00003 2.13173 A14 2.11286 0.00000 0.00006 0.00002 0.00007 2.11293 A15 2.03857 0.00000 -0.00002 -0.00003 -0.00005 2.03852 A16 2.07472 -0.00001 0.00005 -0.00002 0.00003 2.07476 A17 2.10336 0.00009 -0.00046 0.00035 -0.00011 2.10324 A18 2.10466 -0.00007 0.00041 -0.00032 0.00009 2.10475 A19 2.83769 0.00003 0.00011 0.00002 0.00012 2.83780 A20 2.40484 -0.00001 -0.00001 -0.00002 -0.00003 2.40480 A21 1.95894 0.00000 -0.00013 0.00244 0.00231 1.96125 A22 1.48337 -0.00003 0.00006 -0.00280 -0.00274 1.48063 A23 2.96789 -0.00008 -0.00253 -0.00609 -0.00866 2.95923 A24 1.54907 -0.00007 0.00112 -0.00440 -0.00328 1.54580 A25 1.63454 0.00003 -0.00069 -0.00569 -0.00638 1.62816 A26 1.10968 -0.00008 0.00063 0.00000 0.00063 1.11031 A27 1.24760 0.00002 -0.00123 -0.00007 -0.00132 1.24628 A28 1.28498 0.00024 -0.00115 0.00000 -0.00115 1.28384 A29 1.08246 0.00027 -0.00041 0.00027 -0.00015 1.08231 D1 0.00058 -0.00001 0.00012 -0.00015 -0.00003 0.00056 D2 3.13972 0.00000 0.00003 -0.00005 -0.00002 3.13970 D3 -3.13912 0.00000 -0.00001 0.00006 0.00005 -3.13907 D4 0.00002 0.00001 -0.00009 0.00015 0.00006 0.00007 D5 0.00033 0.00000 -0.00006 0.00005 -0.00001 0.00032 D6 -3.10952 -0.00002 0.00011 -0.00035 -0.00024 -3.10976 D7 3.14011 -0.00001 0.00006 -0.00015 -0.00008 3.14002 D8 0.03026 -0.00003 0.00023 -0.00054 -0.00031 0.02995 D9 -0.00103 0.00000 -0.00005 0.00013 0.00008 -0.00095 D10 3.13900 0.00001 -0.00011 0.00012 0.00001 3.13901 D11 -3.14012 0.00000 0.00004 0.00003 0.00007 -3.14006 D12 -0.00010 0.00000 -0.00002 0.00003 0.00000 -0.00010 D13 0.00059 0.00000 -0.00007 -0.00002 -0.00009 0.00051 D14 3.14022 0.00000 -0.00003 -0.00006 -0.00010 3.14012 D15 -3.13943 0.00000 -0.00001 -0.00001 -0.00002 -3.13946 D16 0.00019 0.00000 0.00003 -0.00006 -0.00003 0.00016 D17 0.00033 -0.00001 0.00014 -0.00009 0.00005 0.00038 D18 3.13928 0.00000 0.00002 0.00009 0.00011 3.13939 D19 -3.13932 -0.00001 0.00010 -0.00004 0.00006 -3.13927 D20 -0.00037 0.00000 -0.00002 0.00014 0.00012 -0.00025 D21 -0.00079 0.00001 -0.00007 0.00007 0.00000 -0.00079 D22 3.10903 0.00003 -0.00026 0.00048 0.00022 3.10925 D23 -3.13985 0.00000 0.00004 -0.00010 -0.00006 -3.13991 D24 -0.03003 0.00002 -0.00015 0.00031 0.00016 -0.02987 D25 1.52877 0.00000 0.01093 0.00617 0.01709 1.54586 D26 -1.53774 0.00000 0.00770 0.01325 0.02094 -1.51680 D27 -1.46132 0.00004 0.01011 0.01440 0.02452 -1.43681 D28 -1.58053 -0.00002 0.01111 0.00576 0.01687 -1.56367 D29 1.63615 -0.00002 0.00788 0.01284 0.02071 1.65686 D30 1.71256 0.00002 0.01029 0.01399 0.02429 1.73685 D31 -2.68938 0.00001 0.00350 0.01507 0.01859 -2.67080 D32 -2.43677 0.00001 0.00297 0.01552 0.01849 -2.41828 D33 0.49756 0.00002 0.00323 0.01753 0.02078 0.51835 D34 0.75018 0.00002 0.00271 0.01798 0.02069 0.77087 D35 1.52711 0.00003 0.01372 0.00191 0.01562 1.54273 D36 1.77434 0.00001 0.01360 0.00202 0.01560 1.78994 D37 -1.87258 0.00002 -0.00505 -0.00666 -0.01170 -1.88428 D38 -1.60642 0.00000 -0.00495 -0.00256 -0.00753 -1.61395 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.112864 0.001800 NO RMS Displacement 0.023645 0.001200 NO Predicted change in Energy=-1.695617D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 04:24:26 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823884 -0.192673 0.192525 2 6 0 0.109263 0.034081 1.378744 3 6 0 0.187444 1.299495 1.990341 4 6 0 0.981155 2.296793 1.392808 5 6 0 1.668426 1.998055 0.206594 6 7 0 1.592327 0.772926 -0.386883 7 1 0 -0.357030 1.503602 2.907609 8 1 0 0.785948 -1.154334 -0.308393 9 1 0 -0.491985 -0.762023 1.805379 10 1 0 1.067948 3.285883 1.830422 11 1 0 2.288011 2.741534 -0.283836 12 47 0 2.666144 0.369505 -2.321024 13 47 0 3.244452 0.153549 -4.939483 14 47 0 5.166178 -0.734757 -3.166019 15 47 0 7.029820 -2.066215 -1.623173 16 47 0 7.946574 -0.942073 -3.923618 17 47 0 9.631597 0.914195 -5.261353 18 47 0 9.318571 -1.497020 -6.347041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403287 0.000000 3 C 2.421521 1.407636 0.000000 4 C 2.768186 2.424925 1.407703 0.000000 5 C 2.347922 2.768053 2.421374 1.403100 0.000000 6 N 1.363305 2.421324 2.811079 2.421363 1.363431 7 H 3.412270 2.171256 1.086044 2.171293 3.412102 8 H 1.084965 2.171788 3.415211 3.852593 3.313840 9 H 2.158001 1.085033 2.178460 3.420045 3.852469 10 H 3.852613 3.420133 2.178669 1.085052 2.157752 11 H 3.313633 3.852457 3.415222 2.171820 1.084974 12 Ag 3.166685 4.509815 5.059318 4.510673 3.168038 13 Ag 5.684763 7.054338 7.660350 7.057898 5.689303 14 Ag 5.516266 6.842395 7.450773 6.891125 5.574678 15 Ag 6.732054 7.830507 8.438222 8.044770 6.972150 16 Ag 8.260566 9.512694 10.010177 9.341932 8.069581 17 Ag 10.418529 11.642178 11.913335 11.000890 9.720353 18 Ag 10.799396 12.117894 12.677141 11.992113 10.662569 6 7 8 9 10 6 N 0.000000 7 H 3.897121 0.000000 8 H 2.090632 4.325932 0.000000 9 H 3.392114 2.523129 2.501011 0.000000 10 H 3.392103 2.523374 4.936555 4.338151 0.000000 11 H 2.090458 4.325973 4.175475 4.936407 2.500991 12 Ag 2.248718 6.145271 3.147683 5.318020 5.319209 13 Ag 4.882552 8.739003 5.403869 7.764819 7.770476 14 Ag 4.771699 8.509114 5.246759 7.531955 7.610877 15 Ag 6.257433 9.372146 6.445627 8.368598 8.724458 16 Ag 7.471692 11.027095 8.024305 10.201133 9.914639 17 Ag 9.402674 12.917120 10.346793 12.459347 11.369003 18 Ag 10.018532 13.721134 10.458889 12.776900 12.562636 11 12 13 14 15 11 H 0.000000 12 Ag 3.149546 0.000000 13 Ag 5.411792 2.690243 0.000000 14 Ag 5.354943 2.860696 2.761755 0.000000 15 Ag 6.884259 5.045929 5.500389 2.761579 0.000000 16 Ag 7.670483 5.671992 4.933794 2.889211 2.719592 17 Ag 9.057764 7.580221 6.440325 5.200907 5.374797 18 Ag 10.205712 7.996719 6.449846 5.286049 5.279895 16 17 18 16 Ag 0.000000 17 Ag 2.841579 0.000000 18 Ag 2.839598 2.662829 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2142319 0.0500774 0.0457577 Leave Link 202 at Fri Jul 18 04:24:37 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.5632289431 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 04:24:48 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4216 LenP2D= 17079. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 226 226 226 226. Leave Link 302 at Fri Jul 18 04:25:03 2008, MaxMem= 1009254400 cpu: 16.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 04:25:13 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10283.8018454102 Leave Link 401 at Fri Jul 18 04:25:32 2008, MaxMem= 1009254400 cpu: 32.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67493157856 DIIS: error= 1.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67493157856 IErMin= 1 ErrMin= 1.23D-03 ErrMax= 1.23D-03 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 1.05D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 GapD= 0.096 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.51D-04 MaxDP=3.22D-03 OVMax= 5.47D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67508696626 Delta-E= -0.000155387707 Rises=F Damp=T DIIS: error= 7.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67508696626 IErMin= 2 ErrMin= 7.08D-04 ErrMax= 7.08D-04 EMaxC= 1.00D-01 BMatC= 3.12D-05 BMatP= 1.05D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.08D-03 Coeff-Com: -0.118D+01 0.218D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.117D+01 0.217D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.33D-05 MaxDP=2.00D-03 DE=-1.55D-04 OVMax= 1.11D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.67526117094 Delta-E= -0.000174204679 Rises=F Damp=F DIIS: error= 3.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67526117094 IErMin= 3 ErrMin= 3.98D-05 ErrMax= 3.98D-05 EMaxC= 1.00D-01 BMatC= 4.13D-07 BMatP= 3.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D+00 0.875D+00 0.602D+00 Coeff: -0.478D+00 0.875D+00 0.602D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=4.95D-04 DE=-1.74D-04 OVMax= 7.74D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67526182903 Delta-E= -0.000000658091 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67526182903 IErMin= 4 ErrMin= 2.78D-05 ErrMax= 2.78D-05 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 4.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-01 0.175D+00 0.382D+00 0.540D+00 Coeff: -0.974D-01 0.175D+00 0.382D+00 0.540D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=1.28D-04 DE=-6.58D-07 OVMax= 1.60D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67526204922 Delta-E= -0.000000220185 Rises=F Damp=F DIIS: error= 3.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67526204922 IErMin= 5 ErrMin= 3.84D-06 ErrMax= 3.84D-06 EMaxC= 1.00D-01 BMatC= 5.42D-09 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-02-0.441D-02 0.129D+00 0.206D+00 0.668D+00 Coeff: 0.150D-02-0.441D-02 0.129D+00 0.206D+00 0.668D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.26D-07 MaxDP=2.59D-05 DE=-2.20D-07 OVMax= 6.32D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67526205785 Delta-E= -0.000000008629 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67526205785 IErMin= 6 ErrMin= 3.58D-06 ErrMax= 3.58D-06 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 5.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.894D-02-0.171D-01 0.411D-01 0.734D-01 0.385D+00 0.508D+00 Coeff: 0.894D-02-0.171D-01 0.411D-01 0.734D-01 0.385D+00 0.508D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=1.32D-05 DE=-8.63D-09 OVMax= 1.55D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67526205915 Delta-E= -0.000000001306 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67526205915 IErMin= 7 ErrMin= 1.84D-06 ErrMax= 1.84D-06 EMaxC= 1.00D-01 BMatC= 3.40D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-02-0.107D-01 0.302D-03 0.101D-01 0.126D+00 0.347D+00 Coeff-Com: 0.522D+00 Coeff: 0.573D-02-0.107D-01 0.302D-03 0.101D-01 0.126D+00 0.347D+00 Coeff: 0.522D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=5.56D-06 DE=-1.31D-09 OVMax= 5.96D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67526205956 Delta-E= -0.000000000411 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67526205956 IErMin= 8 ErrMin= 2.39D-07 ErrMax= 2.39D-07 EMaxC= 1.00D-01 BMatC= 9.82D-12 BMatP= 3.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-02-0.474D-02-0.167D-02 0.292D-02 0.461D-01 0.153D+00 Coeff-Com: 0.272D+00 0.530D+00 Coeff: 0.255D-02-0.474D-02-0.167D-02 0.292D-02 0.461D-01 0.153D+00 Coeff: 0.272D+00 0.530D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=1.09D-06 DE=-4.11D-10 OVMax= 1.56D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67526205958 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67526205958 IErMin= 9 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 9.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-03-0.921D-03-0.106D-02-0.441D-04 0.520D-02 0.291D-01 Coeff-Com: 0.682D-01 0.295D+00 0.604D+00 Coeff: 0.500D-03-0.921D-03-0.106D-02-0.441D-04 0.520D-02 0.291D-01 Coeff: 0.682D-01 0.295D+00 0.604D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=2.48D-07 DE=-1.68D-11 OVMax= 6.40D-07 Cycle 10 Pass 1 IDiag 1: E= -1268.67526205959 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.71D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67526205959 IErMin=10 ErrMin= 4.71D-08 ErrMax= 4.71D-08 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 1.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-04 0.622D-04-0.308D-03-0.424D-03-0.212D-02-0.202D-02 Coeff-Com: 0.247D-02 0.853D-01 0.302D+00 0.615D+00 Coeff: -0.307D-04 0.622D-04-0.308D-03-0.424D-03-0.212D-02-0.202D-02 Coeff: 0.247D-02 0.853D-01 0.302D+00 0.615D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.68D-09 MaxDP=1.33D-07 DE=-1.09D-11 OVMax= 2.33D-07 SCF Done: E(RB+HF-LYP) = -1268.67526206 A.U. after 10 cycles Convg = 0.3682D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246966431200D+02 PE=-6.073226381156D+03 EE= 2.518291247033D+03 Leave Link 502 at Fri Jul 18 04:27:21 2008, MaxMem= 1009254400 cpu: 389.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4216 LenP2D= 17079. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 04:27:39 2008, MaxMem= 1009254400 cpu: 27.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 04:27:50 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 04:28:45 2008, MaxMem= 1009254400 cpu: 177.9 (Enter /share/apps//g03/l716.exe) Dipole = 9.69458674D+00 1.41393284D-01-5.02845181D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060115 -0.000052463 0.000149435 2 6 0.000023102 -0.000019794 -0.000046347 3 6 -0.000009846 0.000040557 0.000019273 4 6 0.000043282 -0.000023420 -0.000004761 5 6 -0.000001581 0.000007781 -0.000009274 6 7 -0.000019543 -0.000023962 -0.000076658 7 1 0.000013149 -0.000011598 0.000003407 8 1 -0.000010697 0.000016837 -0.000031790 9 1 0.000005256 -0.000010627 -0.000007754 10 1 -0.000005952 -0.000008742 0.000023548 11 1 -0.000007519 0.000003957 0.000003267 12 47 0.000051746 0.000056950 0.000034166 13 47 0.000001412 -0.000037102 0.000028076 14 47 0.000087077 0.000052119 -0.000103547 15 47 -0.000105537 -0.000097172 0.000159501 16 47 -0.000065846 0.000069853 -0.000031415 17 47 0.000040444 0.000085783 -0.000017805 18 47 0.000021170 -0.000048955 -0.000091321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159501 RMS 0.000053226 Leave Link 716 at Fri Jul 18 04:28:56 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000205767 RMS 0.000044390 Search for a local minimum. Step number 42 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 Trust test= 1.18D+00 RLast= 7.13D-02 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00016 0.00078 0.00155 0.00247 0.00346 Eigenvalues --- 0.00727 0.01228 0.01437 0.01975 0.02002 Eigenvalues --- 0.02018 0.02033 0.02056 0.02106 0.02112 Eigenvalues --- 0.02262 0.02459 0.03867 0.04710 0.06295 Eigenvalues --- 0.07449 0.07778 0.08848 0.09308 0.10045 Eigenvalues --- 0.16000 0.16001 0.16039 0.16082 0.16217 Eigenvalues --- 0.17785 0.22017 0.22046 0.22302 0.23669 Eigenvalues --- 0.24324 0.35408 0.35547 0.35666 0.35830 Eigenvalues --- 0.37536 0.41798 0.42344 0.43171 0.46921 Eigenvalues --- 0.48439 0.51297 0.563871000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.31948152D-06. Quartic linear search produced a step of 0.18173. Iteration 1 RMS(Cart)= 0.01676796 RMS(Int)= 0.00015591 Iteration 2 RMS(Cart)= 0.00014442 RMS(Int)= 0.00002839 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65183 -0.00005 0.00002 0.00002 0.00004 2.65187 R2 2.57627 0.00008 -0.00004 -0.00003 -0.00007 2.57621 R3 2.05029 0.00000 0.00000 0.00000 0.00000 2.05029 R4 2.66005 0.00003 -0.00002 -0.00002 -0.00003 2.66001 R5 2.05042 0.00000 0.00001 0.00001 0.00001 2.05043 R6 2.66017 -0.00001 0.00001 0.00001 0.00002 2.66020 R7 2.05233 -0.00001 0.00001 0.00000 0.00001 2.05234 R8 2.65148 -0.00001 0.00000 0.00001 0.00001 2.65148 R9 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R10 2.57651 0.00000 0.00002 -0.00001 0.00001 2.57652 R11 2.05030 0.00000 0.00001 0.00000 0.00001 2.05031 R12 4.24946 0.00001 -0.00002 0.00000 -0.00001 4.24945 R13 5.08382 0.00003 0.00022 -0.00053 -0.00038 5.08344 R14 5.40593 0.00001 -0.00013 0.00177 0.00179 5.40772 R15 9.53542 -0.00002 0.00120 -0.01289 -0.01180 9.52362 R16 5.21896 -0.00004 -0.00010 -0.00022 -0.00030 5.21866 R17 5.21863 -0.00002 -0.00034 -0.00024 -0.00048 5.21815 R18 5.13928 0.00009 0.00019 -0.00001 0.00019 5.13947 R19 10.15689 0.00005 0.00081 0.00906 0.00987 10.16676 R20 5.36981 0.00005 0.00014 0.00080 0.00096 5.37076 R21 5.03202 0.00008 0.00026 0.00095 0.00122 5.03323 A1 2.13159 0.00000 0.00000 0.00002 0.00002 2.13160 A2 2.11261 0.00002 -0.00002 -0.00006 -0.00008 2.11253 A3 2.03899 -0.00002 0.00002 0.00004 0.00006 2.03905 A4 2.07631 0.00000 0.00000 -0.00001 -0.00001 2.07630 A5 2.08979 -0.00001 0.00000 0.00000 0.00000 2.08979 A6 2.11708 0.00001 0.00000 0.00001 0.00001 2.11710 A7 2.07575 0.00000 0.00000 -0.00001 -0.00001 2.07574 A8 2.10374 0.00000 0.00001 0.00001 0.00002 2.10376 A9 2.10370 0.00000 -0.00001 -0.00001 -0.00001 2.10368 A10 2.07624 0.00001 0.00000 0.00001 0.00001 2.07626 A11 2.11730 -0.00002 0.00000 -0.00001 -0.00001 2.11730 A12 2.08963 0.00001 0.00000 0.00000 0.00000 2.08963 A13 2.13173 0.00000 0.00000 -0.00001 -0.00002 2.13171 A14 2.11293 -0.00001 0.00001 0.00004 0.00005 2.11298 A15 2.03852 0.00000 -0.00001 -0.00002 -0.00003 2.03849 A16 2.07476 -0.00002 0.00001 0.00000 0.00001 2.07477 A17 2.10324 0.00009 -0.00002 -0.00030 -0.00032 2.10292 A18 2.10475 -0.00007 0.00002 0.00032 0.00033 2.10508 A19 2.83780 0.00002 0.00002 0.00051 0.00052 2.83832 A20 2.40480 -0.00001 -0.00001 -0.00024 -0.00023 2.40457 A21 1.96125 0.00000 0.00042 -0.00272 -0.00233 1.95892 A22 1.48063 -0.00002 -0.00050 0.00218 0.00172 1.48236 A23 2.95923 -0.00004 -0.00157 -0.00185 -0.00352 2.95571 A24 1.54580 -0.00016 -0.00060 0.00230 0.00173 1.54753 A25 1.62816 0.00004 -0.00116 -0.00046 -0.00160 1.62656 A26 1.11031 -0.00017 0.00011 -0.00071 -0.00061 1.10970 A27 1.24628 0.00002 -0.00024 -0.00367 -0.00394 1.24234 A28 1.28384 0.00011 -0.00021 -0.00324 -0.00344 1.28040 A29 1.08231 0.00021 -0.00003 -0.00069 -0.00073 1.08158 D1 0.00056 0.00000 -0.00001 0.00007 0.00006 0.00062 D2 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D3 -3.13907 0.00000 0.00001 0.00004 0.00005 -3.13902 D4 0.00007 0.00001 0.00001 -0.00003 -0.00002 0.00006 D5 0.00032 0.00000 0.00000 -0.00010 -0.00010 0.00022 D6 -3.10976 -0.00002 -0.00004 -0.00070 -0.00074 -3.11050 D7 3.14002 -0.00001 -0.00002 -0.00007 -0.00008 3.13994 D8 0.02995 -0.00003 -0.00006 -0.00067 -0.00072 0.02922 D9 -0.00095 0.00000 0.00001 0.00002 0.00004 -0.00091 D10 3.13901 0.00001 0.00000 -0.00001 -0.00001 3.13900 D11 -3.14006 0.00000 0.00001 0.00009 0.00010 -3.13996 D12 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00004 D13 0.00051 0.00000 -0.00002 -0.00008 -0.00010 0.00041 D14 3.14012 0.00000 -0.00002 -0.00004 -0.00006 3.14006 D15 -3.13946 0.00000 0.00000 -0.00004 -0.00005 -3.13950 D16 0.00016 0.00000 -0.00001 -0.00001 -0.00001 0.00015 D17 0.00038 -0.00001 0.00001 0.00005 0.00006 0.00044 D18 3.13939 0.00000 0.00002 0.00006 0.00008 3.13947 D19 -3.13927 -0.00001 0.00001 0.00001 0.00002 -3.13924 D20 -0.00025 0.00000 0.00002 0.00002 0.00004 -0.00021 D21 -0.00079 0.00001 0.00000 0.00004 0.00004 -0.00076 D22 3.10925 0.00003 0.00004 0.00063 0.00067 3.10992 D23 -3.13991 0.00000 -0.00001 0.00003 0.00002 -3.13989 D24 -0.02987 0.00002 0.00003 0.00062 0.00065 -0.02922 D25 1.54586 0.00000 0.00311 0.01575 0.01885 1.56471 D26 -1.51680 0.00000 0.00381 0.01270 0.01651 -1.50029 D27 -1.43681 0.00002 0.00446 0.01645 0.02091 -1.41589 D28 -1.56367 -0.00002 0.00306 0.01514 0.01820 -1.54547 D29 1.65686 -0.00002 0.00376 0.01210 0.01586 1.67272 D30 1.73685 0.00001 0.00441 0.01585 0.02027 1.75712 D31 -2.67080 0.00000 0.00338 0.00507 0.00847 -2.66233 D32 -2.41828 -0.00003 0.00336 0.00268 0.00604 -2.41223 D33 0.51835 0.00001 0.00378 0.00519 0.00900 0.52734 D34 0.77087 -0.00003 0.00376 0.00280 0.00657 0.77744 D35 1.54273 0.00006 0.00284 0.04614 0.04895 1.59168 D36 1.78994 -0.00001 0.00284 0.04432 0.04712 1.83705 D37 -1.88428 0.00001 -0.00213 -0.00815 -0.01030 -1.89458 D38 -1.61395 -0.00002 -0.00137 -0.00703 -0.00838 -1.62233 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.056402 0.001800 NO RMS Displacement 0.016822 0.001200 NO Predicted change in Energy=-1.242639D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 04:29:07 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836883 -0.194090 0.196141 2 6 0 0.125703 0.029161 1.385116 3 6 0 0.193953 1.297232 1.992346 4 6 0 0.974559 2.300649 1.387804 5 6 0 1.659168 2.005111 0.199246 6 7 0 1.592699 0.777364 -0.389971 7 1 0 -0.348143 1.498745 2.911600 8 1 0 0.806240 -1.157690 -0.301539 9 1 0 -0.465398 -0.771640 1.817123 10 1 0 1.053348 3.291975 1.821857 11 1 0 2.268831 2.753238 -0.296534 12 47 0 2.662099 0.377571 -2.327302 13 47 0 3.237641 0.171262 -4.946942 14 47 0 5.157515 -0.733575 -3.180091 15 47 0 6.999973 -2.093145 -1.636771 16 47 0 7.941096 -0.949195 -3.917645 17 47 0 9.633911 0.913176 -5.238021 18 47 0 9.328647 -1.495626 -6.332815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403311 0.000000 3 C 2.421519 1.407619 0.000000 4 C 2.768165 2.424917 1.407715 0.000000 5 C 2.347903 2.768065 2.421396 1.403105 0.000000 6 N 1.363270 2.421326 2.811082 2.421358 1.363436 7 H 3.412285 2.171257 1.086049 2.171300 3.412121 8 H 1.084966 2.171763 3.415179 3.852573 3.313847 9 H 2.158028 1.085040 2.178458 3.420051 3.852487 10 H 3.852591 3.420120 2.178675 1.085052 2.157755 11 H 3.313600 3.852472 3.415266 2.171859 1.084979 12 Ag 3.166382 4.509628 5.059336 4.510879 3.168312 13 Ag 5.687567 7.056863 7.660650 7.055837 5.686636 14 Ag 5.509796 6.836814 7.450855 6.897050 5.582002 15 Ag 6.704451 7.803305 8.425381 8.047303 6.977883 16 Ag 8.243983 9.495095 9.999633 9.340338 8.070894 17 Ag 10.399224 11.621250 11.896996 10.991407 9.713533 18 Ag 10.790335 12.107255 12.670872 11.992099 10.665078 6 7 8 9 10 6 N 0.000000 7 H 3.897130 0.000000 8 H 2.090639 4.325912 0.000000 9 H 3.392114 2.523148 2.500966 0.000000 10 H 3.392101 2.523369 4.936537 4.338154 0.000000 11 H 2.090446 4.326018 4.175471 4.936428 2.501044 12 Ag 2.248711 6.145297 3.147214 5.317724 5.319525 13 Ag 4.882538 8.739378 5.409028 7.768793 7.767022 14 Ag 4.772382 8.509067 5.234456 7.522683 7.620284 15 Ag 6.247635 9.358640 6.404705 8.331118 8.736359 16 Ag 7.465095 11.015556 8.001616 10.177831 9.918189 17 Ag 9.390588 12.899636 10.324007 12.434216 11.363390 18 Ag 10.016425 13.713706 10.446143 12.762013 12.565842 11 12 13 14 15 11 H 0.000000 12 Ag 3.149995 0.000000 13 Ag 5.406615 2.690042 0.000000 14 Ag 5.368171 2.861642 2.761595 0.000000 15 Ag 6.904155 5.039684 5.499083 2.761325 0.000000 16 Ag 7.680823 5.670741 4.943417 2.887698 2.719691 17 Ag 9.058064 7.573990 6.445730 5.194708 5.380018 18 Ag 10.214231 7.999741 6.465254 5.283818 5.275660 16 17 18 16 Ag 0.000000 17 Ag 2.842084 0.000000 18 Ag 2.838474 2.663473 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2137131 0.0501048 0.0458034 Leave Link 202 at Fri Jul 18 04:29:18 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.7420423886 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 04:29:29 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4217 LenP2D= 17081. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 226 226 226 226. Leave Link 302 at Fri Jul 18 04:29:44 2008, MaxMem= 1009254400 cpu: 17.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 04:29:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10283.6849044214 Leave Link 401 at Fri Jul 18 04:30:14 2008, MaxMem= 1009254400 cpu: 32.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67499476923 DIIS: error= 1.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67499476923 IErMin= 1 ErrMin= 1.20D-03 ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 8.94D-05 BMatP= 8.94D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 GapD= 0.089 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.17D-04 MaxDP=3.66D-03 OVMax= 5.53D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67512094016 Delta-E= -0.000126170931 Rises=F Damp=T DIIS: error= 6.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67512094016 IErMin= 2 ErrMin= 6.90D-04 ErrMax= 6.90D-04 EMaxC= 1.00D-01 BMatC= 2.68D-05 BMatP= 8.94D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.90D-03 Coeff-Com: -0.119D+01 0.219D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.118D+01 0.218D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.14D-05 MaxDP=2.24D-03 DE=-1.26D-04 OVMax= 7.56D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67526316323 Delta-E= -0.000142223067 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67526316323 IErMin= 3 ErrMin= 2.99D-05 ErrMax= 2.99D-05 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 2.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D+00 0.704D+00 0.682D+00 Coeff: -0.386D+00 0.704D+00 0.682D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=2.09D-04 DE=-1.42D-04 OVMax= 3.89D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67526326618 Delta-E= -0.000000102956 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67526326618 IErMin= 3 ErrMin= 2.99D-05 ErrMax= 3.06D-05 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 1.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.772D-01 0.138D+00 0.477D+00 0.463D+00 Coeff: -0.772D-01 0.138D+00 0.477D+00 0.463D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=8.81D-05 DE=-1.03D-07 OVMax= 1.43D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67526348263 Delta-E= -0.000000216443 Rises=F Damp=F DIIS: error= 7.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67526348263 IErMin= 5 ErrMin= 7.78D-06 ErrMax= 7.78D-06 EMaxC= 1.00D-01 BMatC= 7.39D-09 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.915D-02 0.149D-01 0.203D+00 0.240D+00 0.552D+00 Coeff: -0.915D-02 0.149D-01 0.203D+00 0.240D+00 0.552D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.05D-07 MaxDP=3.34D-05 DE=-2.16D-07 OVMax= 4.53D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67526349000 Delta-E= -0.000000007376 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67526349000 IErMin= 6 ErrMin= 4.00D-06 ErrMax= 4.00D-06 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 7.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.997D-02-0.189D-01 0.369D-01 0.655D-01 0.364D+00 0.543D+00 Coeff: 0.997D-02-0.189D-01 0.369D-01 0.655D-01 0.364D+00 0.543D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=1.14D-05 DE=-7.38D-09 OVMax= 1.39D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67526349226 Delta-E= -0.000000002259 Rises=F Damp=F DIIS: error= 6.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67526349226 IErMin= 7 ErrMin= 6.68D-07 ErrMax= 6.68D-07 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 2.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.620D-02-0.115D-01-0.104D-02 0.139D-01 0.140D+00 0.277D+00 Coeff-Com: 0.575D+00 Coeff: 0.620D-02-0.115D-01-0.104D-02 0.139D-01 0.140D+00 0.277D+00 Coeff: 0.575D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=2.43D-06 DE=-2.26D-09 OVMax= 6.05D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67526349242 Delta-E= -0.000000000162 Rises=F Damp=F DIIS: error= 4.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67526349242 IErMin= 8 ErrMin= 4.41D-07 ErrMax= 4.41D-07 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-02-0.591D-02-0.225D-02 0.520D-02 0.660D-01 0.136D+00 Coeff-Com: 0.333D+00 0.465D+00 Coeff: 0.319D-02-0.591D-02-0.225D-02 0.520D-02 0.660D-01 0.136D+00 Coeff: 0.333D+00 0.465D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=8.78D-07 DE=-1.62D-10 OVMax= 1.87D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67526349244 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67526349244 IErMin= 9 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 5.72D-13 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-03-0.580D-03-0.746D-03-0.301D-03 0.384D-02 0.112D-01 Coeff-Com: 0.489D-01 0.199D+00 0.739D+00 Coeff: 0.317D-03-0.580D-03-0.746D-03-0.301D-03 0.384D-02 0.112D-01 Coeff: 0.489D-01 0.199D+00 0.739D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.17D-09 MaxDP=1.47D-07 DE=-1.32D-11 OVMax= 4.17D-07 SCF Done: E(RB+HF-LYP) = -1268.67526349 A.U. after 9 cycles Convg = 0.7172D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246965751928D+02 PE=-6.073582462535D+03 EE= 2.518468581461D+03 Leave Link 502 at Fri Jul 18 04:31:56 2008, MaxMem= 1009254400 cpu: 364.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4217 LenP2D= 17081. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 04:32:14 2008, MaxMem= 1009254400 cpu: 29.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 04:32:25 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 04:33:21 2008, MaxMem= 1009254400 cpu: 179.2 (Enter /share/apps//g03/l716.exe) Dipole = 9.69465834D+00 1.39173762D-01-5.01955645D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085816 -0.000069135 0.000188379 2 6 0.000027160 -0.000029740 -0.000065839 3 6 -0.000008385 0.000057810 0.000024103 4 6 0.000043963 -0.000024840 -0.000003346 5 6 0.000001288 0.000003898 -0.000018954 6 7 -0.000020030 -0.000022236 -0.000090835 7 1 0.000014906 -0.000012823 -0.000000261 8 1 -0.000009165 0.000018611 -0.000036026 9 1 0.000007178 -0.000007855 -0.000008519 10 1 -0.000005988 -0.000009421 0.000022350 11 1 -0.000009275 0.000001726 0.000007140 12 47 0.000099517 0.000064248 0.000036049 13 47 0.000006699 -0.000031543 0.000000958 14 47 -0.000033059 0.000051424 -0.000048664 15 47 -0.000075645 -0.000101984 0.000170647 16 47 -0.000041213 0.000088836 -0.000043027 17 47 0.000035042 0.000022650 -0.000034525 18 47 0.000052824 0.000000376 -0.000099629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188379 RMS 0.000055701 Leave Link 716 at Fri Jul 18 04:33:31 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000301552 RMS 0.000054474 Search for a local minimum. Step number 43 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 Trust test= 1.15D+00 RLast= 8.59D-02 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00017 0.00068 0.00149 0.00246 0.00338 Eigenvalues --- 0.00652 0.01154 0.01441 0.01953 0.01984 Eigenvalues --- 0.02009 0.02026 0.02056 0.02102 0.02112 Eigenvalues --- 0.02264 0.02452 0.03825 0.04657 0.06318 Eigenvalues --- 0.07326 0.07740 0.08848 0.09985 0.10326 Eigenvalues --- 0.16000 0.16001 0.16030 0.16080 0.16191 Eigenvalues --- 0.17280 0.22014 0.22047 0.22284 0.23667 Eigenvalues --- 0.24399 0.35408 0.35548 0.35666 0.35830 Eigenvalues --- 0.37540 0.41431 0.41802 0.43120 0.46247 Eigenvalues --- 0.47785 0.51145 0.569161000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.73034126D-06. Quartic linear search produced a step of 0.06645. Iteration 1 RMS(Cart)= 0.00920825 RMS(Int)= 0.00005055 Iteration 2 RMS(Cart)= 0.00005495 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65187 -0.00006 0.00000 -0.00006 -0.00006 2.65182 R2 2.57621 0.00011 0.00000 0.00006 0.00005 2.57626 R3 2.05029 0.00000 0.00000 0.00000 0.00000 2.05028 R4 2.66001 0.00004 0.00000 0.00003 0.00002 2.66004 R5 2.05043 0.00000 0.00000 0.00002 0.00003 2.05045 R6 2.66020 -0.00002 0.00000 -0.00001 -0.00001 2.66019 R7 2.05234 -0.00001 0.00000 0.00001 0.00001 2.05234 R8 2.65148 -0.00001 0.00000 0.00000 0.00001 2.65149 R9 2.05045 0.00000 0.00000 0.00001 0.00001 2.05046 R10 2.57652 0.00000 0.00000 0.00004 0.00004 2.57656 R11 2.05031 0.00000 0.00000 0.00003 0.00003 2.05034 R12 4.24945 0.00001 0.00000 0.00003 0.00002 4.24947 R13 5.08344 0.00003 -0.00003 0.00105 0.00101 5.08446 R14 5.40772 -0.00003 0.00012 -0.00111 -0.00097 5.40675 R15 9.52362 -0.00002 -0.00078 0.00036 -0.00044 9.52318 R16 5.21866 -0.00003 -0.00002 -0.00094 -0.00096 5.21770 R17 5.21815 0.00002 -0.00003 -0.00089 -0.00091 5.21724 R18 5.13947 0.00012 0.00001 0.00289 0.00290 5.14237 R19 10.16676 0.00007 0.00066 0.00611 0.00677 10.17353 R20 5.37076 0.00006 0.00006 0.00188 0.00195 5.37271 R21 5.03323 0.00004 0.00008 0.00153 0.00161 5.03485 A1 2.13160 0.00000 0.00000 0.00001 0.00001 2.13162 A2 2.11253 0.00003 -0.00001 0.00011 0.00011 2.11264 A3 2.03905 -0.00002 0.00000 -0.00013 -0.00012 2.03892 A4 2.07630 0.00001 0.00000 0.00003 0.00003 2.07632 A5 2.08979 -0.00001 0.00000 -0.00006 -0.00006 2.08973 A6 2.11710 0.00001 0.00000 0.00003 0.00003 2.11713 A7 2.07574 0.00000 0.00000 -0.00002 -0.00002 2.07572 A8 2.10376 0.00000 0.00000 0.00002 0.00002 2.10377 A9 2.10368 0.00000 0.00000 0.00000 0.00000 2.10369 A10 2.07626 0.00001 0.00000 0.00001 0.00001 2.07626 A11 2.11730 -0.00002 0.00000 -0.00010 -0.00010 2.11720 A12 2.08963 0.00001 0.00000 0.00009 0.00009 2.08972 A13 2.13171 0.00001 0.00000 0.00002 0.00002 2.13173 A14 2.11298 -0.00001 0.00000 -0.00002 -0.00002 2.11297 A15 2.03849 0.00000 0.00000 0.00000 0.00000 2.03849 A16 2.07477 -0.00002 0.00000 -0.00004 -0.00004 2.07472 A17 2.10292 0.00012 -0.00002 0.00056 0.00053 2.10345 A18 2.10508 -0.00010 0.00002 -0.00046 -0.00044 2.10464 A19 2.83832 0.00000 0.00003 -0.00010 -0.00008 2.83825 A20 2.40457 0.00001 -0.00002 0.00014 0.00012 2.40470 A21 1.95892 0.00001 -0.00015 0.00064 0.00048 1.95940 A22 1.48236 0.00000 0.00011 -0.00092 -0.00080 1.48156 A23 2.95571 -0.00003 -0.00023 -0.00350 -0.00374 2.95197 A24 1.54753 -0.00012 0.00012 -0.00155 -0.00144 1.54609 A25 1.62656 0.00011 -0.00011 -0.00206 -0.00216 1.62440 A26 1.10970 -0.00012 -0.00004 -0.00008 -0.00012 1.10958 A27 1.24234 0.00009 -0.00026 -0.00015 -0.00041 1.24193 A28 1.28040 0.00020 -0.00023 -0.00058 -0.00081 1.27959 A29 1.08158 0.00030 -0.00005 0.00015 0.00010 1.08168 D1 0.00062 -0.00001 0.00000 -0.00010 -0.00010 0.00052 D2 3.13970 0.00000 0.00000 -0.00002 -0.00002 3.13967 D3 -3.13902 0.00000 0.00000 0.00021 0.00021 -3.13882 D4 0.00006 0.00001 0.00000 0.00028 0.00028 0.00034 D5 0.00022 0.00000 -0.00001 -0.00008 -0.00008 0.00014 D6 -3.11050 -0.00002 -0.00005 -0.00199 -0.00204 -3.11254 D7 3.13994 -0.00001 -0.00001 -0.00037 -0.00038 3.13956 D8 0.02922 -0.00003 -0.00005 -0.00229 -0.00234 0.02689 D9 -0.00091 0.00000 0.00000 0.00014 0.00014 -0.00077 D10 3.13900 0.00001 0.00000 0.00020 0.00020 3.13920 D11 -3.13996 0.00000 0.00001 0.00006 0.00007 -3.13989 D12 -0.00004 0.00000 0.00000 0.00012 0.00013 0.00009 D13 0.00041 0.00000 -0.00001 -0.00001 -0.00001 0.00040 D14 3.14006 0.00000 0.00000 -0.00010 -0.00010 3.13996 D15 -3.13950 0.00000 0.00000 -0.00007 -0.00007 -3.13958 D16 0.00015 0.00000 0.00000 -0.00016 -0.00016 -0.00002 D17 0.00044 -0.00001 0.00000 -0.00018 -0.00017 0.00027 D18 3.13947 0.00000 0.00001 -0.00011 -0.00010 3.13937 D19 -3.13924 -0.00001 0.00000 -0.00008 -0.00008 -3.13932 D20 -0.00021 0.00000 0.00000 -0.00002 -0.00001 -0.00022 D21 -0.00076 0.00001 0.00000 0.00022 0.00022 -0.00054 D22 3.10992 0.00003 0.00004 0.00216 0.00220 3.11212 D23 -3.13989 0.00000 0.00000 0.00015 0.00015 -3.13974 D24 -0.02922 0.00002 0.00004 0.00209 0.00213 -0.02708 D25 1.56471 -0.00001 0.00125 -0.00005 0.00120 1.56591 D26 -1.50029 0.00000 0.00110 0.00796 0.00906 -1.49123 D27 -1.41589 0.00002 0.00139 0.00847 0.00986 -1.40603 D28 -1.54547 -0.00002 0.00121 -0.00201 -0.00080 -1.54627 D29 1.67272 -0.00001 0.00105 0.00600 0.00705 1.67977 D30 1.75712 0.00000 0.00135 0.00651 0.00786 1.76498 D31 -2.66233 0.00001 0.00056 0.00678 0.00735 -2.65498 D32 -2.41223 -0.00002 0.00040 0.00630 0.00670 -2.40553 D33 0.52734 0.00002 0.00060 0.00933 0.00993 0.53728 D34 0.77744 -0.00001 0.00044 0.00885 0.00928 0.78672 D35 1.59168 0.00005 0.00325 0.00863 0.01188 1.60356 D36 1.83705 -0.00003 0.00313 0.00792 0.01105 1.84811 D37 -1.89458 0.00000 -0.00068 -0.00306 -0.00375 -1.89833 D38 -1.62233 -0.00003 -0.00056 -0.00110 -0.00166 -1.62398 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.039402 0.001800 NO RMS Displacement 0.009233 0.001200 NO Predicted change in Energy=-8.821413D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 04:33:42 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840304 -0.194216 0.197709 2 6 0 0.132071 0.029144 1.388387 3 6 0 0.198677 1.298429 1.993287 4 6 0 0.974630 2.302965 1.384638 5 6 0 1.656392 2.007303 0.194471 6 7 0 1.591683 0.778308 -0.392382 7 1 0 -0.341087 1.499986 2.913907 8 1 0 0.810702 -1.158644 -0.298424 9 1 0 -0.455518 -0.772575 1.823504 10 1 0 1.051882 3.295245 1.816800 11 1 0 2.262374 2.756322 -0.304495 12 47 0 2.660016 0.377929 -2.330196 13 47 0 3.233073 0.168341 -4.950671 14 47 0 5.150783 -0.741061 -3.184603 15 47 0 6.986462 -2.113995 -1.645904 16 47 0 7.936962 -0.950889 -3.915000 17 47 0 9.635116 0.920345 -5.218094 18 47 0 9.334202 -1.482412 -6.329332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403281 0.000000 3 C 2.421523 1.407631 0.000000 4 C 2.768168 2.424908 1.407710 0.000000 5 C 2.347913 2.768050 2.421399 1.403108 0.000000 6 N 1.363298 2.421333 2.811122 2.421390 1.363456 7 H 3.412292 2.171282 1.086053 2.171301 3.412128 8 H 1.084964 2.171800 3.415220 3.852571 3.313813 9 H 2.157976 1.085054 2.178499 3.420069 3.852484 10 H 3.852605 3.420089 2.178619 1.085059 2.157818 11 H 3.313633 3.852472 3.415274 2.171862 1.084994 12 Ag 3.166861 4.509991 5.059448 4.510685 3.167975 13 Ag 5.688814 7.058275 7.661802 7.056438 5.686844 14 Ag 5.506297 6.833222 7.449391 6.898138 5.584122 15 Ag 6.697740 7.796323 8.423917 8.052071 6.984392 16 Ag 8.237080 9.486975 9.992414 9.335298 8.067479 17 Ag 10.388546 11.608088 11.882481 10.977783 9.702442 18 Ag 10.789255 12.104842 12.667158 11.988196 10.662405 6 7 8 9 10 6 N 0.000000 7 H 3.897174 0.000000 8 H 2.090585 4.325969 0.000000 9 H 3.392112 2.523214 2.500988 0.000000 10 H 3.392174 2.523283 4.936545 4.338140 0.000000 11 H 2.090476 4.326025 4.175446 4.936439 2.501124 12 Ag 2.248724 6.145425 3.147874 5.318217 5.319249 13 Ag 4.883054 8.740680 5.410376 7.770487 7.767483 14 Ag 4.772020 8.507335 5.228834 7.517495 7.622781 15 Ag 6.248230 9.356586 6.392840 8.319811 8.744681 16 Ag 7.460665 11.007581 7.994145 10.168379 9.914006 17 Ag 9.381071 12.883712 10.314825 12.420587 11.349088 18 Ag 10.015230 13.709244 10.446374 12.759750 12.561143 11 12 13 14 15 11 H 0.000000 12 Ag 3.149339 0.000000 13 Ag 5.406187 2.690578 0.000000 14 Ag 5.373045 2.861130 2.761090 0.000000 15 Ag 6.916385 5.039452 5.497134 2.760845 0.000000 16 Ag 7.679851 5.667761 4.944882 2.887958 2.721225 17 Ag 9.048292 7.568764 6.451603 5.196595 5.383599 18 Ag 10.211576 7.999920 6.469117 5.285823 5.276863 16 17 18 16 Ag 0.000000 17 Ag 2.843114 0.000000 18 Ag 2.839682 2.664327 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2130682 0.0501127 0.0458494 Leave Link 202 at Fri Jul 18 04:33:53 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.6637132474 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 04:34:04 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4218 LenP2D= 17088. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 226 226 226 226. Leave Link 302 at Fri Jul 18 04:34:19 2008, MaxMem= 1009254400 cpu: 16.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 04:34:30 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10283.8635509474 Leave Link 401 at Fri Jul 18 04:34:49 2008, MaxMem= 1009254400 cpu: 32.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67521632368 DIIS: error= 3.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67521632368 IErMin= 1 ErrMin= 3.98D-04 ErrMax= 3.98D-04 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.55D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=5.86D-05 MaxDP=1.32D-03 OVMax= 2.03D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67526386695 Delta-E= -0.000047543271 Rises=F Damp=F DIIS: error= 5.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67526386695 IErMin= 2 ErrMin= 5.92D-05 ErrMax= 5.92D-05 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-01 0.109D+01 Coeff: -0.868D-01 0.109D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.30D-06 MaxDP=2.11D-04 DE=-4.75D-05 OVMax= 3.56D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67526450757 Delta-E= -0.000000640619 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67526450757 IErMin= 3 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 6.04D-08 BMatP= 2.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-01 0.428D+00 0.611D+00 Coeff: -0.387D-01 0.428D+00 0.611D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=1.56D-04 DE=-6.41D-07 OVMax= 2.43D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67526458599 Delta-E= -0.000000078416 Rises=F Damp=F DIIS: error= 9.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67526458599 IErMin= 4 ErrMin= 9.10D-06 ErrMax= 9.10D-06 EMaxC= 1.00D-01 BMatC= 2.27D-08 BMatP= 6.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.983D-02 0.909D-01 0.376D+00 0.543D+00 Coeff: -0.983D-02 0.909D-01 0.376D+00 0.543D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=4.29D-05 DE=-7.84D-08 OVMax= 5.93D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.67526461333 Delta-E= -0.000000027340 Rises=F Damp=F DIIS: error= 3.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67526461333 IErMin= 5 ErrMin= 3.33D-06 ErrMax= 3.33D-06 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 2.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02 0.641D-02 0.154D+00 0.285D+00 0.556D+00 Coeff: -0.157D-02 0.641D-02 0.154D+00 0.285D+00 0.556D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=1.54D-05 DE=-2.73D-08 OVMax= 1.60D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67526461510 Delta-E= -0.000000001767 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67526461510 IErMin= 6 ErrMin= 2.15D-06 ErrMax= 2.15D-06 EMaxC= 1.00D-01 BMatC= 4.74D-10 BMatP= 1.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-03-0.862D-02 0.507D-01 0.111D+00 0.362D+00 0.484D+00 Coeff: 0.301D-03-0.862D-02 0.507D-01 0.111D+00 0.362D+00 0.484D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=6.41D-06 DE=-1.77D-09 OVMax= 6.55D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.67526461555 Delta-E= -0.000000000452 Rises=F Damp=F DIIS: error= 4.70D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67526461555 IErMin= 7 ErrMin= 4.70D-07 ErrMax= 4.70D-07 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 4.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-03-0.588D-02 0.839D-03 0.160D-01 0.114D+00 0.268D+00 Coeff-Com: 0.607D+00 Coeff: 0.413D-03-0.588D-02 0.839D-03 0.160D-01 0.114D+00 0.268D+00 Coeff: 0.607D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.43D-08 MaxDP=1.64D-06 DE=-4.52D-10 OVMax= 2.35D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67526461559 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67526461559 IErMin= 8 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 3.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-03-0.244D-02-0.188D-02 0.362D-02 0.364D-01 0.103D+00 Coeff-Com: 0.303D+00 0.558D+00 Coeff: 0.184D-03-0.244D-02-0.188D-02 0.362D-02 0.364D-01 0.103D+00 Coeff: 0.303D+00 0.558D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=5.89D-07 DE=-3.68D-11 OVMax= 8.76D-07 Cycle 9 Pass 1 IDiag 1: E= -1268.67526461560 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.58D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67526461560 IErMin= 9 ErrMin= 4.58D-08 ErrMax= 4.58D-08 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 1.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-04-0.483D-03-0.940D-03-0.859D-04 0.410D-02 0.172D-01 Coeff-Com: 0.719D-01 0.252D+00 0.656D+00 Coeff: 0.410D-04-0.483D-03-0.940D-03-0.859D-04 0.410D-02 0.172D-01 Coeff: 0.719D-01 0.252D+00 0.656D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.73D-09 MaxDP=1.30D-07 DE=-1.55D-11 OVMax= 2.47D-07 SCF Done: E(RB+HF-LYP) = -1268.67526462 A.U. after 9 cycles Convg = 0.3735D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246963933307D+02 PE=-6.073427883552D+03 EE= 2.518392512359D+03 Leave Link 502 at Fri Jul 18 04:36:31 2008, MaxMem= 1009254400 cpu: 363.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4218 LenP2D= 17088. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 04:36:49 2008, MaxMem= 1009254400 cpu: 27.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 04:37:00 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 04:37:55 2008, MaxMem= 1009254400 cpu: 177.5 (Enter /share/apps//g03/l716.exe) Dipole = 9.69549037D+00 1.41893910D-01-5.01456169D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068720 -0.000050712 0.000121934 2 6 0.000013634 -0.000037120 -0.000041850 3 6 -0.000000134 0.000041794 0.000021985 4 6 0.000024027 -0.000016131 -0.000002536 5 6 0.000010159 -0.000000280 -0.000013771 6 7 -0.000008662 0.000006436 -0.000054304 7 1 0.000012365 -0.000013009 -0.000005409 8 1 -0.000004135 0.000009389 -0.000020944 9 1 0.000008447 0.000002305 -0.000008666 10 1 0.000000803 -0.000011307 0.000012053 11 1 -0.000011028 -0.000005963 0.000013941 12 47 0.000064495 0.000040150 -0.000004105 13 47 -0.000024490 -0.000009679 0.000021842 14 47 -0.000003489 0.000050864 -0.000054292 15 47 -0.000011899 -0.000073903 0.000098588 16 47 -0.000029942 0.000060299 -0.000031059 17 47 -0.000002487 -0.000079538 -0.000052350 18 47 0.000031055 0.000086405 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121934 RMS 0.000039537 Leave Link 716 at Fri Jul 18 04:38:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132560 RMS 0.000031648 Search for a local minimum. Step number 44 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 Trust test= 1.27D+00 RLast= 3.10D-02 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00017 0.00069 0.00141 0.00241 0.00350 Eigenvalues --- 0.00602 0.01142 0.01472 0.01915 0.01982 Eigenvalues --- 0.02008 0.02026 0.02056 0.02101 0.02112 Eigenvalues --- 0.02265 0.02415 0.03950 0.05032 0.06297 Eigenvalues --- 0.07673 0.07844 0.08844 0.09992 0.10204 Eigenvalues --- 0.15970 0.16000 0.16001 0.16077 0.16169 Eigenvalues --- 0.17099 0.22012 0.22048 0.22245 0.23654 Eigenvalues --- 0.23984 0.35408 0.35547 0.35665 0.35829 Eigenvalues --- 0.37290 0.38184 0.41799 0.43128 0.44585 Eigenvalues --- 0.47434 0.51097 0.569051000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.03399856D-07. Quartic linear search produced a step of 0.30719. Iteration 1 RMS(Cart)= 0.00459833 RMS(Int)= 0.00001642 Iteration 2 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65182 -0.00005 -0.00002 -0.00009 -0.00011 2.65171 R2 2.57626 0.00008 0.00002 0.00014 0.00016 2.57642 R3 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R4 2.66004 0.00003 0.00001 0.00006 0.00007 2.66011 R5 2.05045 -0.00001 0.00001 -0.00002 -0.00001 2.05045 R6 2.66019 -0.00001 0.00000 -0.00004 -0.00004 2.66014 R7 2.05234 -0.00001 0.00000 -0.00002 -0.00002 2.05232 R8 2.65149 -0.00002 0.00000 0.00000 0.00000 2.65149 R9 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R10 2.57656 -0.00001 0.00001 -0.00004 -0.00003 2.57653 R11 2.05034 -0.00001 0.00001 -0.00002 -0.00001 2.05033 R12 4.24947 0.00000 0.00001 0.00005 0.00006 4.24953 R13 5.08446 0.00000 0.00031 -0.00036 -0.00005 5.08441 R14 5.40675 -0.00002 -0.00030 0.00046 0.00016 5.40691 R15 9.52318 0.00000 -0.00013 -0.00645 -0.00658 9.51660 R16 5.21770 -0.00001 -0.00029 -0.00022 -0.00051 5.21719 R17 5.21724 0.00003 -0.00028 0.00072 0.00044 5.21768 R18 5.14237 0.00006 0.00089 0.00077 0.00166 5.14403 R19 10.17353 0.00002 0.00208 0.00107 0.00315 10.17667 R20 5.37271 0.00002 0.00060 0.00030 0.00090 5.37360 R21 5.03485 -0.00008 0.00050 -0.00039 0.00010 5.03495 A1 2.13162 -0.00001 0.00000 0.00000 0.00000 2.13162 A2 2.11264 0.00002 0.00003 0.00011 0.00014 2.11279 A3 2.03892 -0.00001 -0.00004 -0.00011 -0.00014 2.03878 A4 2.07632 0.00000 0.00001 0.00001 0.00002 2.07634 A5 2.08973 0.00000 -0.00002 -0.00002 -0.00004 2.08970 A6 2.11713 0.00000 0.00001 0.00000 0.00001 2.11714 A7 2.07572 0.00000 -0.00001 -0.00001 -0.00002 2.07571 A8 2.10377 0.00000 0.00001 -0.00002 -0.00001 2.10376 A9 2.10369 0.00000 0.00000 0.00003 0.00003 2.10372 A10 2.07626 0.00001 0.00000 0.00001 0.00001 2.07628 A11 2.11720 -0.00001 -0.00003 -0.00005 -0.00008 2.11712 A12 2.08972 0.00000 0.00003 0.00004 0.00006 2.08979 A13 2.13173 0.00001 0.00001 0.00002 0.00003 2.13175 A14 2.11297 -0.00001 -0.00001 -0.00005 -0.00006 2.11291 A15 2.03849 0.00000 0.00000 0.00003 0.00003 2.03852 A16 2.07472 -0.00001 -0.00001 -0.00003 -0.00005 2.07467 A17 2.10345 0.00007 0.00016 0.00033 0.00050 2.10395 A18 2.10464 -0.00006 -0.00013 -0.00027 -0.00041 2.10423 A19 2.83825 -0.00001 -0.00002 -0.00007 -0.00009 2.83815 A20 2.40470 0.00001 0.00004 0.00012 0.00015 2.40485 A21 1.95940 0.00001 0.00015 -0.00155 -0.00141 1.95799 A22 1.48156 0.00000 -0.00025 0.00161 0.00136 1.48292 A23 2.95197 -0.00001 -0.00115 0.00241 0.00126 2.95322 A24 1.54609 -0.00010 -0.00044 0.00158 0.00114 1.54723 A25 1.62440 0.00007 -0.00066 0.00279 0.00212 1.62652 A26 1.10958 -0.00010 -0.00004 -0.00058 -0.00061 1.10897 A27 1.24193 0.00006 -0.00013 0.00028 0.00016 1.24209 A28 1.27959 0.00005 -0.00025 0.00003 -0.00022 1.27936 A29 1.08168 0.00013 0.00003 0.00015 0.00018 1.08186 D1 0.00052 0.00000 -0.00003 -0.00010 -0.00013 0.00039 D2 3.13967 0.00000 -0.00001 -0.00004 -0.00005 3.13963 D3 -3.13882 0.00000 0.00006 0.00006 0.00012 -3.13869 D4 0.00034 0.00000 0.00009 0.00012 0.00020 0.00054 D5 0.00014 0.00000 -0.00003 -0.00001 -0.00003 0.00011 D6 -3.11254 -0.00001 -0.00063 -0.00103 -0.00166 -3.11420 D7 3.13956 -0.00001 -0.00012 -0.00016 -0.00027 3.13929 D8 0.02689 -0.00002 -0.00072 -0.00119 -0.00190 0.02498 D9 -0.00077 0.00000 0.00004 0.00010 0.00014 -0.00063 D10 3.13920 0.00000 0.00006 0.00011 0.00018 3.13938 D11 -3.13989 0.00000 0.00002 0.00004 0.00006 -3.13983 D12 0.00009 0.00000 0.00004 0.00006 0.00009 0.00018 D13 0.00040 0.00000 0.00000 0.00001 0.00001 0.00040 D14 3.13996 0.00000 -0.00003 -0.00002 -0.00005 3.13990 D15 -3.13958 0.00000 -0.00002 -0.00001 -0.00003 -3.13961 D16 -0.00002 0.00000 -0.00005 -0.00004 -0.00009 -0.00011 D17 0.00027 -0.00001 -0.00005 -0.00012 -0.00017 0.00010 D18 3.13937 0.00000 -0.00003 -0.00007 -0.00011 3.13926 D19 -3.13932 -0.00001 -0.00003 -0.00009 -0.00011 -3.13944 D20 -0.00022 0.00000 0.00000 -0.00004 -0.00005 -0.00027 D21 -0.00054 0.00001 0.00007 0.00012 0.00018 -0.00035 D22 3.11212 0.00002 0.00068 0.00116 0.00183 3.11395 D23 -3.13974 0.00000 0.00005 0.00007 0.00012 -3.13962 D24 -0.02708 0.00001 0.00066 0.00111 0.00177 -0.02531 D25 1.56591 -0.00001 0.00037 -0.00629 -0.00592 1.55999 D26 -1.49123 0.00000 0.00278 -0.00533 -0.00254 -1.49377 D27 -1.40603 0.00001 0.00303 -0.00603 -0.00300 -1.40903 D28 -1.54627 -0.00002 -0.00025 -0.00734 -0.00758 -1.55385 D29 1.67977 -0.00001 0.00217 -0.00638 -0.00420 1.67557 D30 1.76498 0.00000 0.00241 -0.00708 -0.00467 1.76031 D31 -2.65498 0.00000 0.00226 -0.00526 -0.00300 -2.65798 D32 -2.40553 -0.00003 0.00206 -0.00566 -0.00360 -2.40913 D33 0.53728 0.00001 0.00305 -0.00518 -0.00213 0.53514 D34 0.78672 -0.00002 0.00285 -0.00558 -0.00273 0.78399 D35 1.60356 0.00005 0.00365 0.00847 0.01212 1.61568 D36 1.84811 -0.00002 0.00339 0.00791 0.01130 1.85941 D37 -1.89833 -0.00001 -0.00115 0.00380 0.00265 -1.89568 D38 -1.62398 -0.00003 -0.00051 0.00299 0.00248 -1.62150 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.023813 0.001800 NO RMS Displacement 0.004617 0.001200 NO Predicted change in Energy=-5.167377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 04:38:17 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837664 -0.194179 0.195859 2 6 0 0.130763 0.028513 1.387387 3 6 0 0.199728 1.296853 1.994088 4 6 0 0.976521 2.301149 1.386169 5 6 0 1.656745 2.006261 0.194931 6 7 0 1.589928 0.778182 -0.393569 7 1 0 -0.338859 1.497805 2.915516 8 1 0 0.806231 -1.157759 -0.301802 9 1 0 -0.457584 -0.773001 1.821846 10 1 0 1.055498 3.292685 1.819728 11 1 0 2.263223 2.755218 -0.303518 12 47 0 2.659088 0.379015 -2.331213 13 47 0 3.231459 0.167061 -4.951623 14 47 0 5.151856 -0.735788 -3.185538 15 47 0 6.986853 -2.101394 -1.639106 16 47 0 7.937770 -0.946568 -3.913305 17 47 0 9.639001 0.916453 -5.225158 18 47 0 9.332840 -1.489982 -6.327092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403224 0.000000 3 C 2.421521 1.407668 0.000000 4 C 2.768173 2.424909 1.407687 0.000000 5 C 2.347942 2.768043 2.421389 1.403108 0.000000 6 N 1.363383 2.421357 2.811153 2.421397 1.363442 7 H 3.412264 2.171300 1.086042 2.171288 3.412118 8 H 1.084961 2.171833 3.415271 3.852569 3.313781 9 H 2.157900 1.085049 2.178537 3.420069 3.852472 10 H 3.852612 3.420069 2.178552 1.085059 2.157857 11 H 3.313690 3.852462 3.415235 2.171825 1.084990 12 Ag 3.167370 4.510351 5.059556 4.510494 3.167653 13 Ag 5.688350 7.058084 7.662292 7.057385 5.687653 14 Ag 5.508125 6.834265 7.448740 6.896152 5.582312 15 Ag 6.694557 7.791157 8.415061 8.041067 6.974709 16 Ag 8.237890 9.486700 9.990372 9.332260 8.065239 17 Ag 10.396369 11.615541 11.889579 10.984789 9.709864 18 Ag 10.788699 12.103604 12.665790 11.987291 10.662220 6 7 8 9 10 6 N 0.000000 7 H 3.897194 0.000000 8 H 2.090567 4.326013 0.000000 9 H 3.392129 2.523246 2.501029 0.000000 10 H 3.392200 2.523208 4.936545 4.338113 0.000000 11 H 2.090479 4.325980 4.175430 4.936425 2.501129 12 Ag 2.248756 6.145530 3.148533 5.318711 5.318955 13 Ag 4.883026 8.741277 5.409040 7.769983 7.768881 14 Ag 4.772267 8.506453 5.232442 7.519381 7.619805 15 Ag 6.242606 9.346918 6.393662 8.316397 8.731585 16 Ag 7.460456 11.005015 7.996650 10.168778 9.909823 17 Ag 9.388874 12.890549 10.322772 12.428015 11.355766 18 Ag 10.015186 13.707459 10.445935 12.758199 12.560214 11 12 13 14 15 11 H 0.000000 12 Ag 3.148745 0.000000 13 Ag 5.407486 2.690554 0.000000 14 Ag 5.370043 2.861214 2.760817 0.000000 15 Ag 6.905299 5.035969 5.497421 2.761078 0.000000 16 Ag 7.676865 5.667862 4.946477 2.887108 2.722104 17 Ag 9.055700 7.575153 6.457012 5.198502 5.385264 18 Ag 10.211985 7.999948 6.470283 5.283824 5.277755 16 17 18 16 Ag 0.000000 17 Ag 2.843588 0.000000 18 Ag 2.840402 2.664380 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2132473 0.0501035 0.0458248 Leave Link 202 at Fri Jul 18 04:38:28 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.6036155194 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 04:38:38 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4218 LenP2D= 17086. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 225 225 225 226. Leave Link 302 at Fri Jul 18 04:38:54 2008, MaxMem= 1009254400 cpu: 17.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 04:39:04 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10283.9736624974 Leave Link 401 at Fri Jul 18 04:39:23 2008, MaxMem= 1009254400 cpu: 32.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67525275679 DIIS: error= 2.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67525275679 IErMin= 1 ErrMin= 2.06D-04 ErrMax= 2.06D-04 EMaxC= 1.00D-01 BMatC= 3.91D-06 BMatP= 3.91D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.22D-05 MaxDP=6.59D-04 OVMax= 9.76D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.67526510848 Delta-E= -0.000012351692 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67526510848 IErMin= 2 ErrMin= 3.15D-05 ErrMax= 3.15D-05 EMaxC= 1.00D-01 BMatC= 6.19D-08 BMatP= 3.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-01 0.108D+01 Coeff: -0.815D-01 0.108D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.69D-06 MaxDP=1.63D-04 DE=-1.24D-05 OVMax= 2.84D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67526524223 Delta-E= -0.000000133753 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67526524223 IErMin= 3 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 4.76D-08 BMatP= 6.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-01 0.575D+00 0.475D+00 Coeff: -0.500D-01 0.575D+00 0.475D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=1.07D-04 DE=-1.34D-07 OVMax= 1.63D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67526531725 Delta-E= -0.000000075017 Rises=F Damp=F DIIS: error= 5.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67526531725 IErMin= 4 ErrMin= 5.31D-06 ErrMax= 5.31D-06 EMaxC= 1.00D-01 BMatC= 6.78D-09 BMatP= 4.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-01 0.123D+00 0.275D+00 0.615D+00 Coeff: -0.128D-01 0.123D+00 0.275D+00 0.615D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=2.00D-05 DE=-7.50D-08 OVMax= 2.46D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.67526532342 Delta-E= -0.000000006173 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67526532342 IErMin= 5 ErrMin= 2.50D-06 ErrMax= 2.50D-06 EMaxC= 1.00D-01 BMatC= 8.95D-10 BMatP= 6.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-02 0.222D-01 0.127D+00 0.343D+00 0.511D+00 Coeff: -0.323D-02 0.222D-01 0.127D+00 0.343D+00 0.511D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=1.03D-05 DE=-6.17D-09 OVMax= 1.78D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67526532468 Delta-E= -0.000000001257 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67526532468 IErMin= 6 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 2.20D-10 BMatP= 8.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.917D-02 0.402D-01 0.121D+00 0.341D+00 0.507D+00 Coeff: 0.230D-03-0.917D-02 0.402D-01 0.121D+00 0.341D+00 0.507D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.62D-08 MaxDP=3.86D-06 DE=-1.26D-09 OVMax= 3.90D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.67526532490 Delta-E= -0.000000000217 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67526532490 IErMin= 7 ErrMin= 1.72D-07 ErrMax= 1.72D-07 EMaxC= 1.00D-01 BMatC= 6.89D-12 BMatP= 2.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-03-0.619D-02 0.239D-02 0.163D-01 0.973D-01 0.211D+00 Coeff-Com: 0.679D+00 Coeff: 0.406D-03-0.619D-02 0.239D-02 0.163D-01 0.973D-01 0.211D+00 Coeff: 0.679D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=6.85D-07 DE=-2.17D-10 OVMax= 1.35D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67526532492 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67526532492 IErMin= 7 ErrMin= 1.72D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 6.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.321D-02-0.142D-02 0.258D-02 0.374D-01 0.935D-01 Coeff-Com: 0.414D+00 0.457D+00 Coeff: 0.233D-03-0.321D-02-0.142D-02 0.258D-02 0.374D-01 0.935D-01 Coeff: 0.414D+00 0.457D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.41D-09 MaxDP=3.09D-07 DE=-2.09D-11 OVMax= 7.13D-07 SCF Done: E(RB+HF-LYP) = -1268.67526532 A.U. after 8 cycles Convg = 0.8414D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246963366848D+02 PE=-6.073308757820D+03 EE= 2.518333540291D+03 Leave Link 502 at Fri Jul 18 04:40:59 2008, MaxMem= 1009254400 cpu: 338.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4218 LenP2D= 17086. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 04:41:17 2008, MaxMem= 1009254400 cpu: 28.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 04:41:28 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 04:42:24 2008, MaxMem= 1009254400 cpu: 180.3 (Enter /share/apps//g03/l716.exe) Dipole = 9.69650368D+00 1.38824727D-01-5.01412018D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022625 -0.000007743 0.000030135 2 6 0.000002200 -0.000020977 -0.000006003 3 6 0.000002854 0.000007687 0.000008371 4 6 0.000006589 -0.000006334 0.000004320 5 6 0.000017002 0.000003526 -0.000004213 6 7 -0.000014613 -0.000013597 -0.000012864 7 1 0.000006400 -0.000010010 -0.000001275 8 1 -0.000001892 0.000001075 -0.000006381 9 1 0.000004566 0.000002764 -0.000004436 10 1 0.000005535 -0.000008219 0.000005135 11 1 -0.000006205 -0.000005689 0.000011829 12 47 0.000040630 0.000019501 -0.000008156 13 47 -0.000032149 -0.000000279 0.000003222 14 47 -0.000016598 0.000041740 -0.000011801 15 47 0.000009083 -0.000032779 0.000025921 16 47 -0.000000614 0.000027452 -0.000019149 17 47 -0.000019069 -0.000101717 -0.000040821 18 47 0.000018907 0.000103598 0.000026164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103598 RMS 0.000025839 Leave Link 716 at Fri Jul 18 04:42:35 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102215 RMS 0.000016903 Search for a local minimum. Step number 45 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 Trust test= 1.37D+00 RLast= 2.35D-02 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00020 0.00058 0.00114 0.00243 0.00363 Eigenvalues --- 0.00663 0.01067 0.01447 0.01887 0.01981 Eigenvalues --- 0.02007 0.02026 0.02056 0.02100 0.02113 Eigenvalues --- 0.02267 0.02469 0.03958 0.04990 0.06336 Eigenvalues --- 0.07406 0.07927 0.08860 0.08999 0.10052 Eigenvalues --- 0.15996 0.16000 0.16026 0.16105 0.16174 Eigenvalues --- 0.16968 0.22021 0.22047 0.22266 0.23353 Eigenvalues --- 0.23698 0.35408 0.35546 0.35664 0.35829 Eigenvalues --- 0.37014 0.38218 0.41801 0.43153 0.44562 Eigenvalues --- 0.47475 0.51104 0.566321000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.48578875D-07. Quartic linear search produced a step of 0.42949. Iteration 1 RMS(Cart)= 0.00328742 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65171 -0.00001 -0.00005 -0.00005 -0.00010 2.65161 R2 2.57642 0.00002 0.00007 0.00008 0.00015 2.57657 R3 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R4 2.66011 0.00001 0.00003 0.00004 0.00007 2.66018 R5 2.05045 -0.00001 0.00000 -0.00002 -0.00002 2.05042 R6 2.66014 0.00000 -0.00002 -0.00003 -0.00005 2.66009 R7 2.05232 -0.00001 -0.00001 -0.00002 -0.00003 2.05230 R8 2.65149 -0.00001 0.00000 -0.00001 -0.00001 2.65148 R9 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R10 2.57653 -0.00001 -0.00001 -0.00003 -0.00004 2.57650 R11 2.05033 -0.00001 0.00000 -0.00002 -0.00002 2.05031 R12 4.24953 0.00000 0.00003 0.00002 0.00004 4.24957 R13 5.08441 -0.00001 -0.00002 0.00000 -0.00002 5.08439 R14 5.40691 -0.00003 0.00007 -0.00035 -0.00029 5.40662 R15 9.51660 0.00001 -0.00283 0.00270 -0.00013 9.51647 R16 5.21719 0.00002 -0.00022 -0.00004 -0.00026 5.21693 R17 5.21768 0.00003 0.00019 0.00052 0.00071 5.21839 R18 5.14403 0.00002 0.00071 0.00049 0.00120 5.14524 R19 10.17667 0.00000 0.00135 -0.00128 0.00007 10.17675 R20 5.37360 0.00000 0.00038 -0.00042 -0.00003 5.37357 R21 5.03495 -0.00010 0.00004 -0.00091 -0.00086 5.03408 A1 2.13162 0.00000 0.00000 -0.00001 -0.00001 2.13161 A2 2.11279 0.00000 0.00006 0.00008 0.00014 2.11292 A3 2.03878 0.00000 -0.00006 -0.00006 -0.00013 2.03865 A4 2.07634 0.00000 0.00001 0.00001 0.00001 2.07636 A5 2.08970 0.00000 -0.00002 0.00000 -0.00001 2.08969 A6 2.11714 0.00000 0.00001 -0.00001 0.00000 2.11714 A7 2.07571 0.00000 -0.00001 0.00000 0.00000 2.07570 A8 2.10376 0.00000 0.00000 -0.00002 -0.00002 2.10374 A9 2.10372 0.00000 0.00001 0.00002 0.00003 2.10374 A10 2.07628 0.00000 0.00001 0.00000 0.00001 2.07628 A11 2.11712 0.00000 -0.00003 -0.00001 -0.00004 2.11708 A12 2.08979 0.00000 0.00003 0.00001 0.00003 2.08982 A13 2.13175 0.00000 0.00001 0.00002 0.00003 2.13178 A14 2.11291 0.00000 -0.00002 -0.00004 -0.00006 2.11285 A15 2.03852 0.00000 0.00001 0.00002 0.00003 2.03856 A16 2.07467 0.00000 -0.00002 -0.00001 -0.00003 2.07464 A17 2.10395 0.00004 0.00021 0.00031 0.00053 2.10448 A18 2.10423 -0.00004 -0.00018 -0.00030 -0.00047 2.10376 A19 2.83815 -0.00001 -0.00004 -0.00020 -0.00024 2.83791 A20 2.40485 0.00000 0.00007 0.00011 0.00017 2.40502 A21 1.95799 0.00001 -0.00060 0.00058 -0.00002 1.95797 A22 1.48292 0.00001 0.00058 -0.00052 0.00006 1.48297 A23 2.95322 -0.00002 0.00054 -0.00114 -0.00061 2.95262 A24 1.54723 -0.00002 0.00049 -0.00095 -0.00046 1.54676 A25 1.62652 0.00004 0.00091 -0.00035 0.00056 1.62708 A26 1.10897 -0.00002 -0.00026 0.00006 -0.00020 1.10877 A27 1.24209 0.00004 0.00007 0.00092 0.00099 1.24307 A28 1.27936 0.00002 -0.00010 0.00048 0.00039 1.27975 A29 1.08186 0.00004 0.00008 0.00035 0.00043 1.08229 D1 0.00039 0.00000 -0.00006 -0.00002 -0.00007 0.00032 D2 3.13963 0.00000 -0.00002 -0.00002 -0.00004 3.13959 D3 -3.13869 0.00000 0.00005 0.00002 0.00007 -3.13862 D4 0.00054 0.00000 0.00009 0.00001 0.00010 0.00064 D5 0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00009 D6 -3.11420 0.00000 -0.00071 -0.00030 -0.00102 -3.11522 D7 3.13929 0.00000 -0.00012 -0.00003 -0.00015 3.13914 D8 0.02498 0.00000 -0.00082 -0.00034 -0.00115 0.02383 D9 -0.00063 0.00000 0.00006 0.00000 0.00006 -0.00057 D10 3.13938 0.00000 0.00008 0.00003 0.00011 3.13949 D11 -3.13983 0.00000 0.00002 0.00001 0.00003 -3.13980 D12 0.00018 0.00000 0.00004 0.00004 0.00008 0.00026 D13 0.00040 0.00000 0.00000 0.00002 0.00002 0.00043 D14 3.13990 0.00000 -0.00002 0.00001 -0.00001 3.13989 D15 -3.13961 0.00000 -0.00001 -0.00001 -0.00002 -3.13963 D16 -0.00011 0.00000 -0.00004 -0.00001 -0.00005 -0.00016 D17 0.00010 0.00000 -0.00007 -0.00004 -0.00011 -0.00002 D18 3.13926 0.00000 -0.00005 -0.00002 -0.00006 3.13920 D19 -3.13944 0.00000 -0.00005 -0.00003 -0.00008 -3.13952 D20 -0.00027 0.00000 -0.00002 -0.00001 -0.00003 -0.00030 D21 -0.00035 0.00000 0.00008 0.00003 0.00011 -0.00025 D22 3.11395 0.00001 0.00079 0.00034 0.00113 3.11508 D23 -3.13962 0.00000 0.00005 0.00001 0.00006 -3.13956 D24 -0.02531 0.00000 0.00076 0.00032 0.00108 -0.02424 D25 1.55999 -0.00001 -0.00254 -0.00400 -0.00655 1.55344 D26 -1.49377 -0.00001 -0.00109 -0.00094 -0.00203 -1.49580 D27 -1.40903 0.00000 -0.00129 -0.00104 -0.00234 -1.41137 D28 -1.55385 -0.00001 -0.00326 -0.00432 -0.00757 -1.56143 D29 1.67557 -0.00001 -0.00181 -0.00126 -0.00306 1.67251 D30 1.76031 0.00000 -0.00201 -0.00135 -0.00336 1.75695 D31 -2.65798 0.00000 -0.00129 0.00252 0.00123 -2.65675 D32 -2.40913 -0.00001 -0.00155 0.00285 0.00130 -2.40783 D33 0.53514 0.00001 -0.00092 0.00343 0.00252 0.53766 D34 0.78399 0.00000 -0.00117 0.00376 0.00259 0.78658 D35 1.61568 0.00002 0.00521 -0.00059 0.00462 1.62030 D36 1.85941 0.00000 0.00485 -0.00056 0.00429 1.86370 D37 -1.89568 0.00000 0.00114 0.00018 0.00132 -1.89437 D38 -1.62150 -0.00002 0.00106 0.00095 0.00201 -1.61949 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.013665 0.001800 NO RMS Displacement 0.003288 0.001200 NO Predicted change in Energy=-2.648267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 04:42:46 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834778 -0.194055 0.195223 2 6 0 0.129200 0.029702 1.387274 3 6 0 0.201263 1.297706 1.994409 4 6 0 0.979684 2.300582 1.386289 5 6 0 1.658380 2.004729 0.194423 6 7 0 1.588670 0.777011 -0.394447 7 1 0 -0.336187 1.499401 2.916322 8 1 0 0.800997 -1.157316 -0.302898 9 1 0 -0.460513 -0.770724 1.821857 10 1 0 1.061022 3.291781 1.820178 11 1 0 2.265980 2.752658 -0.304178 12 47 0 2.657676 0.376766 -2.331978 13 47 0 3.227821 0.159830 -4.952456 14 47 0 5.150493 -0.737556 -3.186276 15 47 0 6.987171 -2.100089 -1.638458 16 47 0 7.937168 -0.943306 -3.912811 17 47 0 9.640868 0.919099 -5.222295 18 47 0 9.334256 -1.485696 -6.326577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403172 0.000000 3 C 2.421521 1.407707 0.000000 4 C 2.768186 2.424916 1.407661 0.000000 5 C 2.347972 2.768035 2.421368 1.403104 0.000000 6 N 1.363463 2.421374 2.811166 2.421395 1.363423 7 H 3.412233 2.171310 1.086028 2.171269 3.412095 8 H 1.084959 2.171866 3.415323 3.852576 3.313754 9 H 2.157838 1.085037 2.178560 3.420060 3.852453 10 H 3.852624 3.420066 2.178503 1.085057 2.157873 11 H 3.313738 3.852444 3.415178 2.171776 1.084978 12 Ag 3.167892 4.510707 5.059617 4.510237 3.167264 13 Ag 5.687749 7.057660 7.662490 7.058090 5.688336 14 Ag 5.509567 6.835161 7.448266 6.894511 5.580690 15 Ag 6.696812 7.792486 8.413756 8.037718 6.971729 16 Ag 8.239009 9.486939 9.988073 9.327908 8.061232 17 Ag 10.398839 11.616767 11.888243 10.981712 9.707706 18 Ag 10.790892 12.105081 12.664821 11.984285 10.659530 6 7 8 9 10 6 N 0.000000 7 H 3.897193 0.000000 8 H 2.090557 4.326050 0.000000 9 H 3.392143 2.523248 2.501088 0.000000 10 H 3.392203 2.523163 4.936550 4.338089 0.000000 11 H 2.090474 4.325916 4.175413 4.936396 2.501093 12 Ag 2.248777 6.145582 3.149259 5.319228 5.318554 13 Ag 4.882947 8.741526 5.407655 7.769237 7.769987 14 Ag 4.772296 8.505841 5.235283 7.521029 7.617342 15 Ag 6.242522 9.345262 6.398538 8.319194 8.726607 16 Ag 7.459343 11.002376 8.000138 10.170410 9.903762 17 Ag 9.389686 12.888579 10.327405 12.430345 11.350763 18 Ag 10.015194 13.706183 10.450314 12.761099 12.555489 11 12 13 14 15 11 H 0.000000 12 Ag 3.148057 0.000000 13 Ag 5.408732 2.690545 0.000000 14 Ag 5.367355 2.861061 2.760681 0.000000 15 Ag 6.900660 5.035901 5.497502 2.761453 0.000000 16 Ag 7.671033 5.666979 4.947294 2.887169 2.722742 17 Ag 9.052005 7.577139 6.463473 5.201283 5.385304 18 Ag 10.207520 8.000144 6.471824 5.284418 5.278707 16 17 18 16 Ag 0.000000 17 Ag 2.843571 0.000000 18 Ag 2.841181 2.663923 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2131206 0.0500916 0.0458246 Leave Link 202 at Fri Jul 18 04:42:57 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.5180801194 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 04:43:08 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17088. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 226 226 226 226. Leave Link 302 at Fri Jul 18 04:43:24 2008, MaxMem= 1009254400 cpu: 17.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 04:43:35 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Fri Jul 18 04:43:46 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67525618416 DIIS: error= 2.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67525618416 IErMin= 1 ErrMin= 2.10D-04 ErrMax= 2.10D-04 EMaxC= 1.00D-01 BMatC= 3.51D-06 BMatP= 3.51D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=6.75D-04 OVMax= 9.28D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.67526550867 Delta-E= -0.000009324512 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67526550867 IErMin= 2 ErrMin= 3.19D-05 ErrMax= 3.19D-05 EMaxC= 1.00D-01 BMatC= 4.77D-08 BMatP= 3.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.835D-01 0.108D+01 Coeff: -0.835D-01 0.108D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=7.21D-05 DE=-9.32D-06 OVMax= 1.35D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67526560717 Delta-E= -0.000000098506 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67526560717 IErMin= 3 ErrMin= 1.95D-05 ErrMax= 1.95D-05 EMaxC= 1.00D-01 BMatC= 3.15D-08 BMatP= 4.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-01 0.570D+00 0.479D+00 Coeff: -0.493D-01 0.570D+00 0.479D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=5.53D-05 DE=-9.85D-08 OVMax= 9.85D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.67526563902 Delta-E= -0.000000031841 Rises=F Damp=F DIIS: error= 8.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67526563902 IErMin= 4 ErrMin= 8.11D-06 ErrMax= 8.11D-06 EMaxC= 1.00D-01 BMatC= 4.33D-09 BMatP= 3.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.862D-02 0.832D-01 0.274D+00 0.652D+00 Coeff: -0.862D-02 0.832D-01 0.274D+00 0.652D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.75D-07 MaxDP=1.58D-05 DE=-3.18D-08 OVMax= 3.44D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.67526564375 Delta-E= -0.000000004739 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67526564375 IErMin= 5 ErrMin= 2.13D-06 ErrMax= 2.13D-06 EMaxC= 1.00D-01 BMatC= 6.32D-10 BMatP= 4.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-02 0.910D-02 0.130D+00 0.398D+00 0.466D+00 Coeff: -0.172D-02 0.910D-02 0.130D+00 0.398D+00 0.466D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=6.59D-06 DE=-4.74D-09 OVMax= 8.22D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.67526564442 Delta-E= -0.000000000666 Rises=F Damp=F DIIS: error= 6.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67526564442 IErMin= 6 ErrMin= 6.52D-07 ErrMax= 6.52D-07 EMaxC= 1.00D-01 BMatC= 5.25D-11 BMatP= 6.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D-03-0.870D-02 0.254D-01 0.113D+00 0.254D+00 0.616D+00 Coeff: 0.400D-03-0.870D-02 0.254D-01 0.113D+00 0.254D+00 0.616D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.96D-08 MaxDP=2.36D-06 DE=-6.66D-10 OVMax= 3.63D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.67526564447 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67526564447 IErMin= 7 ErrMin= 4.08D-07 ErrMax= 4.08D-07 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 5.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-03-0.702D-02-0.130D-02 0.184D-01 0.997D-01 0.404D+00 Coeff-Com: 0.486D+00 Coeff: 0.502D-03-0.702D-02-0.130D-02 0.184D-01 0.997D-01 0.404D+00 Coeff: 0.486D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=9.10D-07 DE=-5.18D-11 OVMax= 1.74D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67526564447 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 5.29D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1268.67526564447 IErMin= 8 ErrMin= 5.29D-08 ErrMax= 5.29D-08 EMaxC= 1.00D-01 BMatC= 3.30D-13 BMatP= 1.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-03-0.286D-02-0.178D-02 0.253D-02 0.327D-01 0.158D+00 Coeff-Com: 0.231D+00 0.579D+00 Coeff: 0.215D-03-0.286D-02-0.178D-02 0.253D-02 0.327D-01 0.158D+00 Coeff: 0.231D+00 0.579D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.31D-09 MaxDP=1.32D-07 DE= 5.91D-12 OVMax= 4.45D-07 SCF Done: E(RB+HF-LYP) = -1268.67526564 A.U. after 8 cycles Convg = 0.6315D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246963766298D+02 PE=-6.073138816398D+03 EE= 2.518249094005D+03 Leave Link 502 at Fri Jul 18 04:45:21 2008, MaxMem= 1009254400 cpu: 338.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17088. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 04:45:40 2008, MaxMem= 1009254400 cpu: 29.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 04:45:51 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 04:46:46 2008, MaxMem= 1009254400 cpu: 178.0 (Enter /share/apps//g03/l716.exe) Dipole = 9.69708200D+00 1.39539725D-01-5.01262870D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026888 0.000031335 -0.000049483 2 6 -0.000008293 0.000003508 0.000024331 3 6 0.000004318 -0.000027946 -0.000003863 4 6 -0.000004574 0.000002594 0.000009778 5 6 0.000018106 0.000006835 0.000009008 6 7 -0.000024491 -0.000036985 0.000017507 7 1 0.000000376 -0.000006509 0.000005291 8 1 -0.000002231 -0.000004901 0.000003966 9 1 -0.000000417 -0.000002055 0.000000497 10 1 0.000007580 -0.000004921 0.000002152 11 1 0.000000175 -0.000001447 0.000006207 12 47 0.000013537 -0.000000332 -0.000005014 13 47 -0.000035951 0.000005780 -0.000006889 14 47 0.000016116 0.000029405 0.000007493 15 47 0.000008117 -0.000000007 -0.000030044 16 47 -0.000000135 -0.000006274 -0.000003402 17 47 -0.000016104 -0.000060104 -0.000025872 18 47 -0.000003016 0.000072022 0.000038336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072022 RMS 0.000020963 Leave Link 716 at Fri Jul 18 04:46:57 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076151 RMS 0.000013604 Search for a local minimum. Step number 46 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Trust test= 1.21D+00 RLast= 1.42D-02 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00021 0.00046 0.00106 0.00246 0.00373 Eigenvalues --- 0.00643 0.01066 0.01422 0.01866 0.01981 Eigenvalues --- 0.02007 0.02026 0.02056 0.02099 0.02113 Eigenvalues --- 0.02268 0.02697 0.03967 0.04837 0.06076 Eigenvalues --- 0.06357 0.07802 0.08494 0.09088 0.10047 Eigenvalues --- 0.15999 0.16000 0.16042 0.16083 0.16301 Eigenvalues --- 0.17069 0.22020 0.22053 0.22246 0.23557 Eigenvalues --- 0.23736 0.35408 0.35546 0.35665 0.35829 Eigenvalues --- 0.37461 0.40325 0.41802 0.43128 0.46293 Eigenvalues --- 0.48454 0.51101 0.587561000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.98050145D-07. Quartic linear search produced a step of 0.49869. Iteration 1 RMS(Cart)= 0.00366030 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65161 0.00002 -0.00005 0.00000 -0.00005 2.65156 R2 2.57657 -0.00004 0.00008 0.00002 0.00010 2.57667 R3 2.05028 0.00000 0.00000 0.00000 0.00000 2.05027 R4 2.66018 -0.00001 0.00004 0.00001 0.00005 2.66023 R5 2.05042 0.00000 -0.00001 -0.00001 -0.00002 2.05040 R6 2.66009 0.00001 -0.00002 -0.00001 -0.00004 2.66005 R7 2.05230 0.00000 -0.00001 -0.00001 -0.00002 2.05227 R8 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R9 2.05046 0.00000 0.00000 -0.00001 -0.00001 2.05045 R10 2.57650 0.00001 -0.00002 -0.00002 -0.00004 2.57645 R11 2.05031 0.00000 -0.00001 -0.00001 -0.00002 2.05029 R12 4.24957 -0.00001 0.00002 -0.00001 0.00001 4.24958 R13 5.08439 -0.00001 -0.00001 -0.00042 -0.00043 5.08396 R14 5.40662 -0.00002 -0.00014 0.00038 0.00024 5.40687 R15 9.51647 0.00001 -0.00006 -0.00388 -0.00394 9.51253 R16 5.21693 0.00003 -0.00013 0.00021 0.00008 5.21701 R17 5.21839 0.00001 0.00035 0.00054 0.00089 5.21928 R18 5.14524 -0.00001 0.00060 -0.00034 0.00026 5.14550 R19 10.17675 -0.00002 0.00004 0.00021 0.00025 10.17700 R20 5.37357 0.00000 -0.00002 -0.00031 -0.00032 5.37325 R21 5.03408 -0.00008 -0.00043 -0.00057 -0.00100 5.03309 A1 2.13161 0.00000 -0.00001 -0.00001 -0.00001 2.13159 A2 2.11292 -0.00001 0.00007 0.00001 0.00007 2.11300 A3 2.03865 0.00001 -0.00006 0.00000 -0.00006 2.03859 A4 2.07636 0.00000 0.00001 0.00000 0.00000 2.07636 A5 2.08969 0.00000 -0.00001 0.00002 0.00001 2.08970 A6 2.11714 0.00000 0.00000 -0.00001 -0.00001 2.11712 A7 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A8 2.10374 0.00000 -0.00001 -0.00001 -0.00002 2.10372 A9 2.10374 0.00000 0.00001 0.00001 0.00002 2.10376 A10 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 A11 2.11708 0.00001 -0.00002 0.00002 0.00000 2.11708 A12 2.08982 -0.00001 0.00002 -0.00002 0.00000 2.08982 A13 2.13178 0.00000 0.00001 0.00000 0.00002 2.13180 A14 2.11285 0.00000 -0.00003 -0.00001 -0.00004 2.11280 A15 2.03856 0.00000 0.00002 0.00001 0.00003 2.03858 A16 2.07464 0.00001 -0.00002 0.00000 -0.00001 2.07463 A17 2.10448 0.00000 0.00026 0.00009 0.00035 2.10483 A18 2.10376 -0.00001 -0.00024 -0.00009 -0.00032 2.10344 A19 2.83791 -0.00001 -0.00012 -0.00007 -0.00019 2.83771 A20 2.40502 0.00000 0.00008 0.00003 0.00012 2.40514 A21 1.95797 0.00000 -0.00001 -0.00090 -0.00091 1.95706 A22 1.48297 0.00000 0.00003 0.00096 0.00099 1.48396 A23 2.95262 -0.00003 -0.00030 0.00030 -0.00001 2.95261 A24 1.54676 0.00001 -0.00023 0.00098 0.00075 1.54751 A25 1.62708 0.00001 0.00028 0.00112 0.00140 1.62848 A26 1.10877 0.00001 -0.00010 -0.00022 -0.00032 1.10844 A27 1.24307 0.00000 0.00049 -0.00023 0.00027 1.24334 A28 1.27975 -0.00004 0.00019 -0.00037 -0.00017 1.27958 A29 1.08229 -0.00005 0.00021 -0.00007 0.00014 1.08243 D1 0.00032 0.00000 -0.00004 0.00002 -0.00002 0.00030 D2 3.13959 0.00000 -0.00002 -0.00001 -0.00003 3.13956 D3 -3.13862 0.00000 0.00004 -0.00001 0.00002 -3.13860 D4 0.00064 0.00000 0.00005 -0.00004 0.00001 0.00066 D5 0.00009 0.00000 -0.00001 -0.00002 -0.00003 0.00006 D6 -3.11522 0.00000 -0.00051 -0.00016 -0.00067 -3.11589 D7 3.13914 0.00000 -0.00007 0.00000 -0.00007 3.13907 D8 0.02383 0.00000 -0.00058 -0.00014 -0.00071 0.02311 D9 -0.00057 0.00000 0.00003 0.00002 0.00005 -0.00052 D10 3.13949 0.00000 0.00005 -0.00004 0.00002 3.13950 D11 -3.13980 0.00000 0.00002 0.00004 0.00006 -3.13974 D12 0.00026 0.00000 0.00004 -0.00001 0.00003 0.00028 D13 0.00043 0.00000 0.00001 -0.00004 -0.00003 0.00040 D14 3.13989 0.00000 0.00000 -0.00003 -0.00003 3.13986 D15 -3.13963 0.00000 -0.00001 0.00001 0.00000 -3.13963 D16 -0.00016 0.00000 -0.00003 0.00002 0.00000 -0.00017 D17 -0.00002 0.00000 -0.00006 0.00004 -0.00002 -0.00004 D18 3.13920 0.00000 -0.00003 -0.00003 -0.00006 3.13914 D19 -3.13952 0.00000 -0.00004 0.00003 -0.00001 -3.13953 D20 -0.00030 0.00000 -0.00001 -0.00004 -0.00006 -0.00035 D21 -0.00025 0.00000 0.00005 -0.00001 0.00005 -0.00020 D22 3.11508 0.00000 0.00056 0.00014 0.00070 3.11578 D23 -3.13956 0.00000 0.00003 0.00006 0.00009 -3.13947 D24 -0.02424 0.00000 0.00054 0.00020 0.00074 -0.02349 D25 1.55344 -0.00001 -0.00326 -0.00323 -0.00650 1.54695 D26 -1.49580 -0.00001 -0.00101 -0.00346 -0.00447 -1.50027 D27 -1.41137 0.00000 -0.00116 -0.00300 -0.00417 -1.41554 D28 -1.56143 0.00000 -0.00378 -0.00338 -0.00716 -1.56859 D29 1.67251 -0.00001 -0.00153 -0.00360 -0.00513 1.66738 D30 1.75695 0.00000 -0.00168 -0.00315 -0.00483 1.75211 D31 -2.65675 0.00000 0.00061 -0.00103 -0.00042 -2.65717 D32 -2.40783 0.00000 0.00065 -0.00141 -0.00076 -2.40860 D33 0.53766 0.00000 0.00126 -0.00096 0.00030 0.53796 D34 0.78658 0.00000 0.00129 -0.00134 -0.00005 0.78653 D35 1.62030 0.00000 0.00230 0.01011 0.01241 1.63272 D36 1.86370 0.00001 0.00214 0.00973 0.01187 1.87557 D37 -1.89437 0.00000 0.00066 0.00051 0.00116 -1.89320 D38 -1.61949 -0.00001 0.00100 0.00034 0.00134 -1.61815 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.014921 0.001800 NO RMS Displacement 0.003663 0.001200 NO Predicted change in Energy=-1.584643D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 04:47:08 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831665 -0.194024 0.193933 2 6 0 0.127182 0.030269 1.386498 3 6 0 0.202487 1.297561 1.994788 4 6 0 0.982903 2.299188 1.387214 5 6 0 1.660337 2.002873 0.194747 6 7 0 1.587552 0.775880 -0.395211 7 1 0 -0.334051 1.499623 2.917138 8 1 0 0.795434 -1.156705 -0.305132 9 1 0 -0.464197 -0.769162 1.820615 10 1 0 1.066726 3.289795 1.821969 11 1 0 2.269348 2.749903 -0.303453 12 47 0 2.656058 0.375283 -2.332951 13 47 0 3.223786 0.154773 -4.953420 14 47 0 5.150557 -0.735131 -3.187857 15 47 0 6.987773 -2.092194 -1.635036 16 47 0 7.937657 -0.939231 -3.911542 17 47 0 9.642382 0.919222 -5.224932 18 47 0 9.335126 -1.487399 -6.323767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403145 0.000000 3 C 2.421522 1.407734 0.000000 4 C 2.768194 2.424923 1.407640 0.000000 5 C 2.347990 2.768032 2.421350 1.403102 0.000000 6 N 1.363514 2.421385 2.811166 2.421386 1.363401 7 H 3.412211 2.171312 1.086017 2.171253 3.412075 8 H 1.084958 2.171884 3.415354 3.852581 3.313740 9 H 2.157809 1.085024 2.178566 3.420045 3.852438 10 H 3.852629 3.420071 2.178480 1.085054 2.157867 11 H 3.313764 3.852430 3.415131 2.171737 1.084966 12 Ag 3.168227 4.510937 5.059637 4.510043 3.166981 13 Ag 5.686752 7.056842 7.662363 7.058592 5.688891 14 Ag 5.511998 6.837021 7.448157 6.892583 5.578558 15 Ag 6.696704 7.791164 8.408696 8.029738 6.964141 16 Ag 8.240472 9.487501 9.986031 9.323775 8.057440 17 Ag 10.403468 11.620683 11.890295 10.982320 9.708773 18 Ag 10.791760 12.105277 12.663311 11.981531 10.657177 6 7 8 9 10 6 N 0.000000 7 H 3.897181 0.000000 8 H 2.090562 4.326066 0.000000 9 H 3.392155 2.523230 2.501132 0.000000 10 H 3.392185 2.523151 4.936550 4.338072 0.000000 11 H 2.090462 4.325863 4.175406 4.936371 2.501040 12 Ag 2.248781 6.145594 3.149756 5.319574 5.318244 13 Ag 4.882653 8.741425 5.405872 7.768039 7.770918 14 Ag 4.772528 8.505646 5.239745 7.524056 7.614201 15 Ag 6.239022 9.339837 6.402253 8.320084 8.716392 16 Ag 7.458553 11.000002 8.004051 10.172399 9.897853 17 Ag 9.392925 12.890283 10.333557 12.435165 11.349903 18 Ag 10.014744 13.704365 10.452734 12.762193 12.551535 11 12 13 14 15 11 H 0.000000 12 Ag 3.147574 0.000000 13 Ag 5.409976 2.690316 0.000000 14 Ag 5.363452 2.861190 2.760723 0.000000 15 Ag 6.890759 5.033814 5.498011 2.761926 0.000000 16 Ag 7.665360 5.667026 4.950043 2.886746 2.722882 17 Ag 9.051739 7.580775 6.469657 5.202216 5.385436 18 Ag 10.204123 8.000384 6.474801 5.283035 5.278261 16 17 18 16 Ag 0.000000 17 Ag 2.843400 0.000000 18 Ag 2.841168 2.663394 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2131652 0.0500832 0.0458141 Leave Link 202 at Fri Jul 18 04:47:19 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.5079443629 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 04:47:30 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4220 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 226 227 227 227. Leave Link 302 at Fri Jul 18 04:47:45 2008, MaxMem= 1009254400 cpu: 17.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 04:47:56 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Fri Jul 18 04:48:08 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67525282506 DIIS: error= 2.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67525282506 IErMin= 1 ErrMin= 2.70D-04 ErrMax= 2.70D-04 EMaxC= 1.00D-01 BMatC= 4.41D-06 BMatP= 4.41D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=7.54D-04 OVMax= 1.16D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67526563898 Delta-E= -0.000012813920 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67526563898 IErMin= 2 ErrMin= 4.08D-05 ErrMax= 4.08D-05 EMaxC= 1.00D-01 BMatC= 6.22D-08 BMatP= 4.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-01 0.109D+01 Coeff: -0.909D-01 0.109D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.39D-06 MaxDP=8.43D-05 DE=-1.28D-05 OVMax= 1.59D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67526579914 Delta-E= -0.000000160158 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67526579914 IErMin= 3 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 2.72D-08 BMatP= 6.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-01 0.521D+00 0.527D+00 Coeff: -0.477D-01 0.521D+00 0.527D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=5.95D-05 DE=-1.60D-07 OVMax= 9.30D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.67526583029 Delta-E= -0.000000031147 Rises=F Damp=F DIIS: error= 9.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67526583029 IErMin= 4 ErrMin= 9.35D-06 ErrMax= 9.35D-06 EMaxC= 1.00D-01 BMatC= 7.91D-09 BMatP= 2.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.850D-02 0.752D-01 0.346D+00 0.587D+00 Coeff: -0.850D-02 0.752D-01 0.346D+00 0.587D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.49D-07 MaxDP=1.73D-05 DE=-3.11D-08 OVMax= 3.67D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.67526583927 Delta-E= -0.000000008981 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67526583927 IErMin= 5 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 5.10D-10 BMatP= 7.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-02 0.130D-01 0.167D+00 0.319D+00 0.503D+00 Coeff: -0.219D-02 0.130D-01 0.167D+00 0.319D+00 0.503D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=7.50D-06 DE=-8.98D-09 OVMax= 1.20D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67526583987 Delta-E= -0.000000000603 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67526583987 IErMin= 6 ErrMin= 1.00D-06 ErrMax= 1.00D-06 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 5.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-03-0.893D-02 0.378D-01 0.844D-01 0.327D+00 0.560D+00 Coeff: 0.432D-03-0.893D-02 0.378D-01 0.844D-01 0.327D+00 0.560D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.40D-08 MaxDP=3.18D-06 DE=-6.03D-10 OVMax= 3.28D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.67526584000 Delta-E= -0.000000000133 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67526584000 IErMin= 7 ErrMin= 2.23D-07 ErrMax= 2.23D-07 EMaxC= 1.00D-01 BMatC= 9.70D-12 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D-03-0.639D-02 0.284D-02 0.160D-01 0.134D+00 0.303D+00 Coeff-Com: 0.550D+00 Coeff: 0.462D-03-0.639D-02 0.284D-02 0.160D-01 0.134D+00 0.303D+00 Coeff: 0.550D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.65D-08 MaxDP=7.66D-07 DE=-1.33D-10 OVMax= 1.47D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67526584003 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67526584003 IErMin= 8 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 9.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.320D-02-0.184D-02 0.282D-02 0.571D-01 0.139D+00 Coeff-Com: 0.329D+00 0.477D+00 Coeff: 0.248D-03-0.320D-02-0.184D-02 0.282D-02 0.571D-01 0.139D+00 Coeff: 0.329D+00 0.477D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.98D-09 MaxDP=2.37D-07 DE=-2.68D-11 OVMax= 5.37D-07 SCF Done: E(RB+HF-LYP) = -1268.67526584 A.U. after 8 cycles Convg = 0.6976D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246964485864D+02 PE=-6.073118593545D+03 EE= 2.518238934755D+03 Leave Link 502 at Fri Jul 18 04:49:44 2008, MaxMem= 1009254400 cpu: 340.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4220 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 04:50:02 2008, MaxMem= 1009254400 cpu: 27.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 04:50:13 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 04:51:09 2008, MaxMem= 1009254400 cpu: 180.4 (Enter /share/apps//g03/l716.exe) Dipole = 9.69715422D+00 1.38499375D-01-5.01150597D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058543 0.000054306 -0.000090771 2 6 -0.000011822 0.000025527 0.000039096 3 6 -0.000000409 -0.000051757 -0.000014590 4 6 -0.000005562 0.000007896 0.000012394 5 6 0.000010815 0.000013735 0.000018411 6 7 -0.000029903 -0.000060278 0.000031845 7 1 -0.000002891 -0.000003990 0.000012145 8 1 -0.000002487 -0.000007399 0.000008146 9 1 -0.000004343 -0.000009105 0.000004294 10 1 0.000007774 -0.000001808 0.000003251 11 1 0.000007930 0.000003103 0.000001644 12 47 0.000002805 -0.000011836 0.000010972 13 47 -0.000025432 0.000005943 -0.000029519 14 47 0.000009498 0.000015459 0.000040482 15 47 -0.000005484 0.000023296 -0.000061113 16 47 0.000001875 -0.000023951 0.000009656 17 47 -0.000004285 -0.000007608 -0.000007671 18 47 -0.000006622 0.000028468 0.000011328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090771 RMS 0.000026075 Leave Link 716 at Fri Jul 18 04:51:20 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073649 RMS 0.000015625 Search for a local minimum. Step number 47 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Trust test= 1.23D+00 RLast= 2.25D-02 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00022 0.00040 0.00086 0.00245 0.00373 Eigenvalues --- 0.00629 0.01074 0.01494 0.01863 0.01981 Eigenvalues --- 0.02007 0.02026 0.02055 0.02097 0.02112 Eigenvalues --- 0.02269 0.02447 0.03909 0.05041 0.05852 Eigenvalues --- 0.06437 0.07813 0.08264 0.09099 0.10057 Eigenvalues --- 0.16000 0.16000 0.16045 0.16083 0.16341 Eigenvalues --- 0.18455 0.22016 0.22058 0.22230 0.23650 Eigenvalues --- 0.24096 0.35408 0.35546 0.35663 0.35829 Eigenvalues --- 0.37282 0.38425 0.41802 0.43165 0.45831 Eigenvalues --- 0.48044 0.51105 0.606851000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.68669717D-07. Quartic linear search produced a step of 0.17920. Iteration 1 RMS(Cart)= 0.00277937 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65156 0.00004 -0.00001 0.00001 0.00000 2.65156 R2 2.57667 -0.00007 0.00002 -0.00002 0.00000 2.57666 R3 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R4 2.66023 -0.00003 0.00001 -0.00001 0.00000 2.66023 R5 2.05040 0.00001 0.00000 0.00000 -0.00001 2.05039 R6 2.66005 0.00002 -0.00001 0.00000 0.00000 2.66005 R7 2.05227 0.00001 0.00000 0.00000 0.00000 2.05227 R8 2.65148 0.00001 0.00000 0.00000 0.00000 2.65148 R9 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R10 2.57645 0.00002 -0.00001 0.00001 0.00000 2.57646 R11 2.05029 0.00001 0.00000 0.00000 -0.00001 2.05028 R12 4.24958 -0.00001 0.00000 -0.00002 -0.00002 4.24956 R13 5.08396 0.00001 -0.00008 0.00012 0.00005 5.08401 R14 5.40687 -0.00002 0.00004 -0.00049 -0.00045 5.40642 R15 9.51253 0.00000 -0.00071 0.00119 0.00048 9.51301 R16 5.21701 0.00003 0.00001 0.00015 0.00017 5.21718 R17 5.21928 -0.00001 0.00016 -0.00003 0.00013 5.21941 R18 5.14550 -0.00002 0.00005 -0.00014 -0.00009 5.14541 R19 10.17700 -0.00001 0.00004 -0.00079 -0.00075 10.17625 R20 5.37325 0.00001 -0.00006 -0.00021 -0.00026 5.37298 R21 5.03309 -0.00003 -0.00018 -0.00038 -0.00056 5.03253 A1 2.13159 0.00000 0.00000 0.00000 -0.00001 2.13159 A2 2.11300 -0.00001 0.00001 -0.00001 0.00001 2.11300 A3 2.03859 0.00001 -0.00001 0.00001 0.00000 2.03859 A4 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A5 2.08970 0.00000 0.00000 0.00001 0.00001 2.08971 A6 2.11712 0.00000 0.00000 -0.00001 -0.00001 2.11712 A7 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A8 2.10372 0.00000 0.00000 0.00000 -0.00001 2.10371 A9 2.10376 0.00000 0.00000 0.00000 0.00000 2.10376 A10 2.07629 -0.00001 0.00000 -0.00001 0.00000 2.07628 A11 2.11708 0.00001 0.00000 0.00002 0.00002 2.11710 A12 2.08982 0.00000 0.00000 -0.00001 -0.00001 2.08981 A13 2.13180 -0.00001 0.00000 0.00000 0.00000 2.13180 A14 2.11280 0.00001 -0.00001 0.00000 -0.00001 2.11279 A15 2.03858 0.00000 0.00001 0.00001 0.00001 2.03859 A16 2.07463 0.00001 0.00000 0.00001 0.00001 2.07464 A17 2.10483 -0.00002 0.00006 0.00009 0.00016 2.10498 A18 2.10344 0.00001 -0.00006 -0.00010 -0.00016 2.10328 A19 2.83771 -0.00001 -0.00003 -0.00019 -0.00023 2.83749 A20 2.40514 0.00000 0.00002 0.00008 0.00010 2.40524 A21 1.95706 0.00001 -0.00016 0.00046 0.00029 1.95735 A22 1.48396 0.00000 0.00018 -0.00035 -0.00017 1.48379 A23 2.95261 -0.00004 0.00000 -0.00135 -0.00135 2.95126 A24 1.54751 0.00004 0.00013 -0.00041 -0.00027 1.54724 A25 1.62848 0.00000 0.00025 -0.00024 0.00001 1.62849 A26 1.10844 0.00004 -0.00006 0.00015 0.00009 1.10853 A27 1.24334 0.00000 0.00005 0.00041 0.00046 1.24380 A28 1.27958 -0.00001 -0.00003 0.00009 0.00006 1.27964 A29 1.08243 -0.00004 0.00003 0.00008 0.00011 1.08254 D1 0.00030 0.00000 0.00000 0.00001 0.00001 0.00031 D2 3.13956 0.00000 -0.00001 0.00001 0.00000 3.13956 D3 -3.13860 0.00000 0.00000 0.00000 0.00001 -3.13859 D4 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D5 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D6 -3.11589 0.00000 -0.00012 -0.00001 -0.00013 -3.11602 D7 3.13907 0.00000 -0.00001 0.00000 -0.00001 3.13906 D8 0.02311 0.00001 -0.00013 0.00000 -0.00013 0.02299 D9 -0.00052 0.00000 0.00001 -0.00001 -0.00001 -0.00053 D10 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D11 -3.13974 0.00000 0.00001 -0.00001 0.00000 -3.13974 D12 0.00028 0.00000 0.00000 0.00000 0.00001 0.00029 D13 0.00040 0.00000 -0.00001 0.00001 0.00001 0.00040 D14 3.13986 0.00000 -0.00001 0.00001 0.00000 3.13986 D15 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D16 -0.00017 0.00000 0.00000 0.00000 -0.00001 -0.00017 D17 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D18 3.13914 0.00000 -0.00001 -0.00002 -0.00003 3.13911 D19 -3.13953 0.00000 0.00000 -0.00001 -0.00001 -3.13954 D20 -0.00035 0.00000 -0.00001 -0.00002 -0.00003 -0.00039 D21 -0.00020 0.00000 0.00001 0.00000 0.00001 -0.00019 D22 3.11578 -0.00001 0.00013 0.00001 0.00013 3.11591 D23 -3.13947 0.00000 0.00002 0.00002 0.00004 -3.13944 D24 -0.02349 0.00000 0.00013 0.00002 0.00016 -0.02334 D25 1.54695 -0.00001 -0.00116 -0.00323 -0.00440 1.54255 D26 -1.50027 -0.00002 -0.00080 -0.00187 -0.00267 -1.50293 D27 -1.41554 0.00001 -0.00075 -0.00146 -0.00221 -1.41775 D28 -1.56859 0.00000 -0.00128 -0.00324 -0.00452 -1.57311 D29 1.66738 -0.00001 -0.00092 -0.00187 -0.00279 1.66460 D30 1.75211 0.00001 -0.00087 -0.00146 -0.00233 1.74978 D31 -2.65717 0.00000 -0.00007 0.00182 0.00175 -2.65542 D32 -2.40860 0.00001 -0.00014 0.00195 0.00181 -2.40678 D33 0.53796 0.00000 0.00005 0.00238 0.00244 0.54040 D34 0.78653 0.00001 -0.00001 0.00251 0.00250 0.78903 D35 1.63272 -0.00001 0.00222 0.00033 0.00256 1.63528 D36 1.87557 0.00001 0.00213 0.00035 0.00248 1.87805 D37 -1.89320 0.00000 0.00021 -0.00027 -0.00006 -1.89326 D38 -1.61815 -0.00001 0.00024 0.00000 0.00024 -1.61791 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.011643 0.001800 NO RMS Displacement 0.002779 0.001200 NO Predicted change in Energy=-8.727911D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 04:51:31 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829663 -0.193886 0.193675 2 6 0 0.125683 0.031520 1.386329 3 6 0 0.203254 1.298623 1.994731 4 6 0 0.985359 2.298947 1.387187 5 6 0 1.662161 2.001567 0.194629 6 7 0 1.587187 0.774757 -0.395437 7 1 0 -0.332844 1.501525 2.917151 8 1 0 0.791710 -1.156451 -0.305488 9 1 0 -0.467052 -0.766911 1.820429 10 1 0 1.070957 3.289367 1.822020 11 1 0 2.272399 2.747596 -0.303562 12 47 0 2.655137 0.372747 -2.333178 13 47 0 3.220862 0.148612 -4.953798 14 47 0 5.149750 -0.736764 -3.188131 15 47 0 6.988273 -2.092950 -1.635968 16 47 0 7.937436 -0.937407 -3.911410 17 47 0 9.642063 0.922631 -5.222378 18 47 0 9.336728 -1.482999 -6.323201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403146 0.000000 3 C 2.421523 1.407735 0.000000 4 C 2.768199 2.424926 1.407638 0.000000 5 C 2.347992 2.768031 2.421344 1.403101 0.000000 6 N 1.363511 2.421381 2.811158 2.421385 1.363401 7 H 3.412208 2.171308 1.086016 2.171251 3.412069 8 H 1.084959 2.171891 3.415358 3.852586 3.313741 9 H 2.157813 1.085021 2.178560 3.420041 3.852434 10 H 3.852633 3.420079 2.178486 1.085053 2.157859 11 H 3.313766 3.852426 3.415118 2.171726 1.084963 12 Ag 3.168345 4.511020 5.059622 4.509937 3.166839 13 Ag 5.686089 7.056277 7.662280 7.059002 5.689401 14 Ag 5.513119 6.837923 7.447998 6.891388 5.577168 15 Ag 6.699441 7.793766 8.409591 8.028898 6.963018 16 Ag 8.241661 9.488326 9.984984 9.320971 8.054576 17 Ag 10.403779 11.620265 11.887772 10.978120 9.704993 18 Ag 10.793593 12.106774 12.662771 11.979089 10.654731 6 7 8 9 10 6 N 0.000000 7 H 3.897172 0.000000 8 H 2.090559 4.326067 0.000000 9 H 3.392153 2.523215 2.501149 0.000000 10 H 3.392179 2.523163 4.936554 4.338072 0.000000 11 H 2.090467 4.325850 4.175407 4.936364 2.501015 12 Ag 2.248771 6.145578 3.149973 5.319712 5.318080 13 Ag 4.882581 8.741341 5.404697 7.767177 7.771624 14 Ag 4.772388 8.505483 5.241973 7.525626 7.612352 15 Ag 6.239743 9.340765 6.406606 8.323877 8.714450 16 Ag 7.457830 10.998871 8.007000 10.174402 9.893754 17 Ag 9.391605 12.887428 10.335721 12.435830 11.344110 18 Ag 10.014551 13.703726 10.456426 12.765015 12.547632 11 12 13 14 15 11 H 0.000000 12 Ag 3.147338 0.000000 13 Ag 5.411007 2.690340 0.000000 14 Ag 5.361031 2.860953 2.760811 0.000000 15 Ag 6.888081 5.034067 5.497816 2.761995 0.000000 16 Ag 7.660839 5.666569 4.950967 2.886968 2.722835 17 Ag 9.046391 7.580698 6.473257 5.203136 5.385041 18 Ag 10.199938 8.000484 6.476206 5.283590 5.278015 16 17 18 16 Ag 0.000000 17 Ag 2.843261 0.000000 18 Ag 2.841201 2.663099 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2130587 0.0500770 0.0458203 Leave Link 202 at Fri Jul 18 04:51:42 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.4915097872 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 04:51:53 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4220 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 226 226 226 226. Leave Link 302 at Fri Jul 18 04:52:08 2008, MaxMem= 1009254400 cpu: 17.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 04:52:19 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Fri Jul 18 04:52:30 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67525996751 DIIS: error= 1.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67525996751 IErMin= 1 ErrMin= 1.71D-04 ErrMax= 1.71D-04 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 2.26D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=5.11D-04 OVMax= 7.37D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.67526590615 Delta-E= -0.000005938641 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67526590615 IErMin= 2 ErrMin= 2.58D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 2.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.836D-01 0.108D+01 Coeff: -0.836D-01 0.108D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=5.19D-05 DE=-5.94D-06 OVMax= 1.04D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67526597281 Delta-E= -0.000000066661 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67526597281 IErMin= 3 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 2.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-01 0.520D+00 0.524D+00 Coeff: -0.447D-01 0.520D+00 0.524D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.27D-07 MaxDP=3.99D-05 DE=-6.67D-08 OVMax= 6.31D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.67526598687 Delta-E= -0.000000014064 Rises=F Damp=F DIIS: error= 6.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67526598687 IErMin= 4 ErrMin= 6.02D-06 ErrMax= 6.02D-06 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 1.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-02 0.651D-01 0.294D+00 0.648D+00 Coeff: -0.695D-02 0.651D-01 0.294D+00 0.648D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.39D-07 MaxDP=1.13D-05 DE=-1.41D-08 OVMax= 2.69D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.67526598945 Delta-E= -0.000000002574 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67526598945 IErMin= 5 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 2.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.486D-02 0.127D+00 0.347D+00 0.523D+00 Coeff: -0.124D-02 0.486D-02 0.127D+00 0.347D+00 0.523D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=4.54D-06 DE=-2.57D-09 OVMax= 8.51D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.67526598968 Delta-E= -0.000000000232 Rises=F Damp=F DIIS: error= 4.84D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67526598968 IErMin= 6 ErrMin= 4.84D-07 ErrMax= 4.84D-07 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.583D-03-0.950D-02 0.143D-01 0.671D-01 0.263D+00 0.665D+00 Coeff: 0.583D-03-0.950D-02 0.143D-01 0.671D-01 0.263D+00 0.665D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=1.23D-06 DE=-2.32D-10 OVMax= 2.08D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.67526598970 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 8.67D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67526598970 IErMin= 7 ErrMin= 8.67D-08 ErrMax= 8.67D-08 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 1.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-03-0.530D-02-0.186D-02 0.107D-01 0.103D+00 0.343D+00 Coeff-Com: 0.550D+00 Coeff: 0.384D-03-0.530D-02-0.186D-02 0.107D-01 0.103D+00 0.343D+00 Coeff: 0.550D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=2.48D-07 DE=-2.32D-11 OVMax= 4.26D-07 Cycle 8 Pass 1 IDiag 1: E= -1268.67526598971 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67526598971 IErMin= 8 ErrMin= 3.20D-08 ErrMax= 3.20D-08 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 1.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03-0.246D-02-0.174D-02 0.256D-02 0.437D-01 0.155D+00 Coeff-Com: 0.317D+00 0.486D+00 Coeff: 0.185D-03-0.246D-02-0.174D-02 0.256D-02 0.437D-01 0.155D+00 Coeff: 0.317D+00 0.486D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.97D-09 MaxDP=1.22D-07 DE=-8.19D-12 OVMax= 1.54D-07 SCF Done: E(RB+HF-LYP) = -1268.67526599 A.U. after 8 cycles Convg = 0.2974D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246964936675D+02 PE=-6.073085921432D+03 EE= 2.518222651988D+03 Leave Link 502 at Fri Jul 18 04:54:06 2008, MaxMem= 1009254400 cpu: 338.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4220 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 04:54:24 2008, MaxMem= 1009254400 cpu: 27.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 04:54:35 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 04:55:31 2008, MaxMem= 1009254400 cpu: 178.3 (Enter /share/apps//g03/l716.exe) Dipole = 9.69696599D+00 1.39612371D-01-5.01077483D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060515 0.000052607 -0.000092882 2 6 -0.000012087 0.000029413 0.000038488 3 6 -0.000000562 -0.000054402 -0.000013787 4 6 -0.000004515 0.000008220 0.000009759 5 6 0.000005820 0.000013440 0.000023254 6 7 -0.000025437 -0.000055135 0.000031104 7 1 -0.000003410 -0.000003336 0.000013076 8 1 -0.000001773 -0.000007374 0.000008271 9 1 -0.000005013 -0.000011158 0.000004272 10 1 0.000006542 -0.000001482 0.000004835 11 1 0.000010115 0.000003781 0.000000785 12 47 -0.000008091 -0.000013382 0.000012291 13 47 -0.000020847 0.000006625 -0.000026020 14 47 0.000022624 0.000008102 0.000033820 15 47 -0.000011251 0.000024713 -0.000059092 16 47 -0.000004744 -0.000027553 0.000012337 17 47 0.000003578 0.000024091 -0.000000860 18 47 -0.000011464 0.000002828 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092882 RMS 0.000025868 Leave Link 716 at Fri Jul 18 04:55:42 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074800 RMS 0.000015480 Search for a local minimum. Step number 48 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Trust test= 1.71D+00 RLast= 1.00D-02 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00020 0.00029 0.00088 0.00238 0.00390 Eigenvalues --- 0.00586 0.01101 0.01474 0.01780 0.01933 Eigenvalues --- 0.01981 0.02013 0.02028 0.02062 0.02106 Eigenvalues --- 0.02116 0.02272 0.03445 0.05034 0.06294 Eigenvalues --- 0.06635 0.07862 0.08622 0.09623 0.10052 Eigenvalues --- 0.15996 0.16001 0.16002 0.16073 0.16255 Eigenvalues --- 0.17158 0.22012 0.22054 0.22293 0.23651 Eigenvalues --- 0.24728 0.35408 0.35546 0.35663 0.35829 Eigenvalues --- 0.36713 0.37798 0.41801 0.43214 0.44681 Eigenvalues --- 0.47442 0.51127 0.581831000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.70212695D-07. Quartic linear search produced a step of 0.64326. Iteration 1 RMS(Cart)= 0.00102171 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65156 0.00004 0.00000 0.00007 0.00007 2.65163 R2 2.57666 -0.00007 0.00000 -0.00011 -0.00012 2.57655 R3 2.05027 0.00000 0.00000 0.00000 0.00001 2.05028 R4 2.66023 -0.00003 0.00000 -0.00006 -0.00005 2.66018 R5 2.05039 0.00001 0.00000 0.00001 0.00001 2.05040 R6 2.66005 0.00002 0.00000 0.00004 0.00004 2.66009 R7 2.05227 0.00001 0.00000 0.00002 0.00002 2.05229 R8 2.65148 0.00001 0.00000 0.00000 0.00000 2.65148 R9 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R10 2.57646 0.00003 0.00000 0.00004 0.00004 2.57649 R11 2.05028 0.00001 0.00000 0.00001 0.00001 2.05029 R12 4.24956 -0.00001 -0.00001 -0.00005 -0.00006 4.24950 R13 5.08401 0.00001 0.00003 0.00006 0.00009 5.08410 R14 5.40642 -0.00001 -0.00029 -0.00019 -0.00048 5.40594 R15 9.51301 0.00000 0.00031 -0.00010 0.00021 9.51322 R16 5.21718 0.00002 0.00011 0.00036 0.00047 5.21765 R17 5.21941 -0.00002 0.00008 -0.00041 -0.00033 5.21909 R18 5.14541 -0.00002 -0.00006 -0.00091 -0.00097 5.14445 R19 10.17625 -0.00001 -0.00048 -0.00063 -0.00111 10.17515 R20 5.37298 0.00001 -0.00017 -0.00002 -0.00019 5.37280 R21 5.03253 0.00000 -0.00036 -0.00011 -0.00047 5.03206 A1 2.13159 0.00001 0.00000 0.00001 0.00000 2.13159 A2 2.11300 -0.00001 0.00001 -0.00009 -0.00008 2.11292 A3 2.03859 0.00001 0.00000 0.00008 0.00008 2.03867 A4 2.07636 0.00000 0.00000 -0.00001 -0.00001 2.07635 A5 2.08971 0.00000 0.00001 0.00001 0.00002 2.08973 A6 2.11712 0.00000 0.00000 0.00000 0.00000 2.11711 A7 2.07571 0.00000 0.00000 0.00001 0.00001 2.07572 A8 2.10371 0.00000 0.00000 0.00001 0.00001 2.10372 A9 2.10376 0.00000 0.00000 -0.00002 -0.00002 2.10375 A10 2.07628 -0.00001 0.00000 -0.00001 -0.00001 2.07627 A11 2.11710 0.00001 0.00001 0.00004 0.00005 2.11714 A12 2.08981 0.00000 -0.00001 -0.00003 -0.00004 2.08977 A13 2.13180 -0.00001 0.00000 -0.00002 -0.00002 2.13177 A14 2.11279 0.00001 -0.00001 0.00004 0.00003 2.11282 A15 2.03859 0.00000 0.00001 -0.00001 -0.00001 2.03859 A16 2.07464 0.00001 0.00000 0.00003 0.00003 2.07467 A17 2.10498 -0.00003 0.00010 -0.00026 -0.00016 2.10482 A18 2.10328 0.00003 -0.00010 0.00023 0.00012 2.10340 A19 2.83749 -0.00001 -0.00015 -0.00006 -0.00021 2.83727 A20 2.40524 0.00000 0.00007 0.00002 0.00008 2.40533 A21 1.95735 0.00001 0.00019 0.00022 0.00041 1.95776 A22 1.48379 0.00000 -0.00011 -0.00008 -0.00019 1.48360 A23 2.95126 -0.00003 -0.00087 -0.00077 -0.00164 2.94962 A24 1.54724 0.00004 -0.00017 0.00031 0.00014 1.54738 A25 1.62849 -0.00001 0.00001 0.00005 0.00006 1.62855 A26 1.10853 0.00003 0.00006 0.00016 0.00022 1.10876 A27 1.24380 -0.00001 0.00030 -0.00023 0.00007 1.24387 A28 1.27964 -0.00002 0.00004 -0.00024 -0.00020 1.27945 A29 1.08254 -0.00005 0.00007 -0.00015 -0.00008 1.08245 D1 0.00031 0.00000 0.00000 0.00004 0.00004 0.00035 D2 3.13956 0.00000 0.00000 0.00002 0.00002 3.13958 D3 -3.13859 0.00000 0.00000 -0.00005 -0.00004 -3.13864 D4 0.00066 0.00000 0.00000 -0.00007 -0.00007 0.00059 D5 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00005 D6 -3.11602 0.00000 -0.00008 0.00051 0.00042 -3.11560 D7 3.13906 0.00000 -0.00001 0.00009 0.00008 3.13914 D8 0.02299 0.00001 -0.00008 0.00059 0.00051 0.02349 D9 -0.00053 0.00000 0.00000 -0.00003 -0.00003 -0.00056 D10 3.13951 0.00000 0.00000 -0.00006 -0.00005 3.13945 D11 -3.13974 0.00000 0.00000 -0.00001 -0.00001 -3.13975 D12 0.00029 0.00000 0.00001 -0.00004 -0.00003 0.00026 D13 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D14 3.13986 0.00000 0.00000 0.00001 0.00002 3.13988 D15 -3.13963 0.00000 0.00000 0.00001 0.00001 -3.13962 D16 -0.00017 0.00000 0.00000 0.00004 0.00003 -0.00014 D17 -0.00005 0.00000 -0.00001 0.00006 0.00005 0.00001 D18 3.13911 0.00000 -0.00002 0.00003 0.00001 3.13912 D19 -3.13954 0.00000 0.00000 0.00003 0.00002 -3.13951 D20 -0.00039 0.00000 -0.00002 0.00000 -0.00002 -0.00041 D21 -0.00019 0.00000 0.00001 -0.00005 -0.00005 -0.00023 D22 3.11591 -0.00001 0.00009 -0.00056 -0.00048 3.11544 D23 -3.13944 0.00000 0.00002 -0.00003 0.00000 -3.13944 D24 -0.02334 -0.00001 0.00010 -0.00054 -0.00043 -0.02377 D25 1.54255 -0.00001 -0.00283 0.00259 -0.00024 1.54231 D26 -1.50293 -0.00001 -0.00171 0.00027 -0.00144 -1.50438 D27 -1.41775 0.00000 -0.00142 0.00107 -0.00035 -1.41810 D28 -1.57311 0.00000 -0.00291 0.00310 0.00020 -1.57291 D29 1.66460 -0.00001 -0.00179 0.00078 -0.00101 1.66359 D30 1.74978 0.00001 -0.00150 0.00158 0.00009 1.74987 D31 -2.65542 -0.00001 0.00112 0.00000 0.00112 -2.65430 D32 -2.40678 0.00001 0.00117 0.00000 0.00117 -2.40561 D33 0.54040 0.00000 0.00157 -0.00044 0.00112 0.54152 D34 0.78903 0.00001 0.00161 -0.00044 0.00117 0.79020 D35 1.63528 -0.00001 0.00165 -0.00054 0.00110 1.63638 D36 1.87805 0.00001 0.00160 -0.00039 0.00121 1.87925 D37 -1.89326 0.00000 -0.00004 -0.00091 -0.00095 -1.89421 D38 -1.61791 -0.00001 0.00015 -0.00145 -0.00130 -1.61921 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003980 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-1.159491D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 04:55:53 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829590 -0.193885 0.193999 2 6 0 0.125405 0.031913 1.386500 3 6 0 0.203127 1.299103 1.994635 4 6 0 0.985602 2.299143 1.387056 5 6 0 1.662613 2.001351 0.194719 6 7 0 1.587435 0.774418 -0.395113 7 1 0 -0.333145 1.502337 2.916891 8 1 0 0.791514 -1.156589 -0.304892 9 1 0 -0.467604 -0.766294 1.820652 10 1 0 1.071364 3.289643 1.821675 11 1 0 2.273148 2.747115 -0.303514 12 47 0 2.654872 0.371716 -2.332958 13 47 0 3.219511 0.147089 -4.953819 14 47 0 5.149665 -0.736480 -3.188241 15 47 0 6.988070 -2.094754 -1.638074 16 47 0 7.937361 -0.937546 -3.912004 17 47 0 9.641872 0.923732 -5.221151 18 47 0 9.338327 -1.481490 -6.322760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403183 0.000000 3 C 2.421520 1.407706 0.000000 4 C 2.768197 2.424926 1.407657 0.000000 5 C 2.347975 2.768038 2.421352 1.403101 0.000000 6 N 1.363449 2.421362 2.811138 2.421387 1.363421 7 H 3.412223 2.171292 1.086024 2.171264 3.412079 8 H 1.084961 2.171876 3.415325 3.852589 3.313761 9 H 2.157861 1.085026 2.178535 3.420046 3.852446 10 H 3.852630 3.420091 2.178532 1.085053 2.157836 11 H 3.313738 3.852437 3.415145 2.171746 1.084967 12 Ag 3.168133 4.510880 5.059560 4.509982 3.166928 13 Ag 5.685773 7.055949 7.662031 7.058922 5.689435 14 Ag 5.513348 6.838266 7.448090 6.891137 5.576708 15 Ag 6.700497 7.795315 8.411319 8.030402 6.964028 16 Ag 8.242130 9.488976 9.985457 9.321113 8.054486 17 Ag 10.403327 11.619791 11.886899 10.976846 9.703684 18 Ag 10.794660 12.107891 12.663437 11.979252 10.654778 6 7 8 9 10 6 N 0.000000 7 H 3.897161 0.000000 8 H 2.090555 4.326041 0.000000 9 H 3.392138 2.523193 2.501129 0.000000 10 H 3.392173 2.523214 4.936556 4.338093 0.000000 11 H 2.090484 4.325881 4.175422 4.936380 2.501010 12 Ag 2.248740 6.145523 3.149741 5.319530 5.318154 13 Ag 4.882521 8.741060 5.404375 7.766759 7.771583 14 Ag 4.772197 8.505654 5.242488 7.526196 7.611929 15 Ag 6.240509 9.342749 6.407404 8.325543 8.716020 16 Ag 7.457942 10.999460 8.007644 10.175270 9.893741 17 Ag 9.390787 12.886561 10.335674 12.435621 11.342510 18 Ag 10.015111 13.704443 10.457930 12.766478 12.547438 11 12 13 14 15 11 H 0.000000 12 Ag 3.147519 0.000000 13 Ag 5.411199 2.690389 0.000000 14 Ag 5.360171 2.860700 2.761060 0.000000 15 Ag 6.888776 5.034178 5.497460 2.761822 0.000000 16 Ag 7.660368 5.666767 4.951759 2.887128 2.722323 17 Ag 9.044665 7.580538 6.474670 5.202782 5.384455 18 Ag 10.199470 8.001342 6.478131 5.284424 5.276939 16 17 18 16 Ag 0.000000 17 Ag 2.843162 0.000000 18 Ag 2.840832 2.662851 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2130658 0.0500689 0.0458205 Leave Link 202 at Fri Jul 18 04:56:04 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.5012535222 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 04:56:15 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4220 LenP2D= 17089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 226 226 226 226. Leave Link 302 at Fri Jul 18 04:56:30 2008, MaxMem= 1009254400 cpu: 16.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 04:56:41 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Fri Jul 18 04:56:52 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67526562906 DIIS: error= 3.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67526562906 IErMin= 1 ErrMin= 3.53D-05 ErrMax= 3.53D-05 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.69D-06 MaxDP=1.78D-04 OVMax= 1.37D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.67526612192 Delta-E= -0.000000492866 Rises=F Damp=F DIIS: error= 4.19D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67526612192 IErMin= 2 ErrMin= 4.19D-06 ErrMax= 4.19D-06 EMaxC= 1.00D-01 BMatC= 3.55D-09 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-01 0.105D+01 Coeff: -0.497D-01 0.105D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=2.76D-05 DE=-4.93D-07 OVMax= 4.47D-05 Cycle 3 Pass 1 IDiag 1: E= -1268.67526612428 Delta-E= -0.000000002359 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67526612428 IErMin= 2 ErrMin= 4.19D-06 ErrMax= 4.68D-06 EMaxC= 1.00D-01 BMatC= 5.51D-09 BMatP= 3.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-01 0.615D+00 0.429D+00 Coeff: -0.433D-01 0.615D+00 0.429D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.89D-07 MaxDP=1.95D-05 DE=-2.36D-09 OVMax= 2.25D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.67526613006 Delta-E= -0.000000005774 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67526613006 IErMin= 4 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 3.93D-10 BMatP= 3.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.229D+00 0.241D+00 0.548D+00 Coeff: -0.183D-01 0.229D+00 0.241D+00 0.548D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=6.71D-06 DE=-5.77D-09 OVMax= 6.53D-06 Cycle 5 Pass 1 IDiag 1: E= -1268.67526613042 Delta-E= -0.000000000362 Rises=F Damp=F DIIS: error= 7.97D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67526613042 IErMin= 5 ErrMin= 7.97D-07 ErrMax= 7.97D-07 EMaxC= 1.00D-01 BMatC= 8.15D-11 BMatP= 3.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-02 0.356D-01 0.767D-01 0.347D+00 0.545D+00 Coeff: -0.392D-02 0.356D-01 0.767D-01 0.347D+00 0.545D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.07D-08 MaxDP=2.46D-06 DE=-3.62D-10 OVMax= 2.78D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.67526613049 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67526613049 IErMin= 6 ErrMin= 1.76D-07 ErrMax= 1.76D-07 EMaxC= 1.00D-01 BMatC= 6.16D-12 BMatP= 8.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.826D-04-0.884D-02 0.135D-01 0.119D+00 0.287D+00 0.589D+00 Coeff: 0.826D-04-0.884D-02 0.135D-01 0.119D+00 0.287D+00 0.589D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=4.25D-07 DE=-7.00D-11 OVMax= 9.68D-07 Cycle 7 Pass 1 IDiag 1: E= -1268.67526613051 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 4.24D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67526613051 IErMin= 7 ErrMin= 4.24D-08 ErrMax= 4.24D-08 EMaxC= 1.00D-01 BMatC= 4.32D-13 BMatP= 6.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-03-0.720D-02-0.138D-02 0.202D-01 0.816D-01 0.279D+00 Coeff-Com: 0.627D+00 Coeff: 0.382D-03-0.720D-02-0.138D-02 0.202D-01 0.816D-01 0.279D+00 Coeff: 0.627D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.32D-09 MaxDP=2.34D-07 DE=-1.86D-11 OVMax= 3.43D-07 SCF Done: E(RB+HF-LYP) = -1268.67526613 A.U. after 7 cycles Convg = 0.6319D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246965312021D+02 PE=-6.073105071974D+03 EE= 2.518232021119D+03 Leave Link 502 at Fri Jul 18 04:58:21 2008, MaxMem= 1009254400 cpu: 312.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4220 LenP2D= 17089. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 04:58:39 2008, MaxMem= 1009254400 cpu: 27.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 04:58:50 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 04:59:45 2008, MaxMem= 1009254400 cpu: 178.0 (Enter /share/apps//g03/l716.exe) Dipole = 9.69676323D+00 1.39760785D-01-5.01073274D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026817 0.000021790 -0.000042560 2 6 -0.000005884 0.000015295 0.000017143 3 6 -0.000000879 -0.000029483 -0.000003240 4 6 0.000003272 0.000000734 0.000003015 5 6 -0.000000495 0.000007194 0.000020218 6 7 -0.000009684 -0.000027282 0.000011582 7 1 0.000000236 -0.000004739 0.000009073 8 1 -0.000000650 -0.000003219 0.000002118 9 1 -0.000001915 -0.000009784 0.000000799 10 1 0.000002979 -0.000003460 0.000008638 11 1 0.000007982 0.000001057 0.000003069 12 47 -0.000005466 0.000000624 0.000009537 13 47 -0.000010228 0.000003460 -0.000011701 14 47 0.000011956 0.000003851 0.000009242 15 47 -0.000017444 0.000004902 -0.000017132 16 47 -0.000004756 -0.000008702 0.000000307 17 47 0.000011068 0.000050357 0.000005391 18 47 -0.000006909 -0.000022595 -0.000025500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050357 RMS 0.000014609 Leave Link 716 at Fri Jul 18 04:59:56 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036318 RMS 0.000008346 Search for a local minimum. Step number 49 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Trust test= 1.21D+00 RLast= 4.57D-03 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00021 0.00031 0.00078 0.00235 0.00388 Eigenvalues --- 0.00610 0.01047 0.01404 0.01744 0.01907 Eigenvalues --- 0.01981 0.02011 0.02028 0.02059 0.02104 Eigenvalues --- 0.02114 0.02272 0.03312 0.05008 0.06348 Eigenvalues --- 0.07002 0.07595 0.08261 0.08906 0.10022 Eigenvalues --- 0.15649 0.16000 0.16001 0.16064 0.16136 Eigenvalues --- 0.16896 0.22015 0.22049 0.22401 0.23415 Eigenvalues --- 0.23725 0.35406 0.35546 0.35666 0.35829 Eigenvalues --- 0.37439 0.39273 0.41801 0.43276 0.43714 Eigenvalues --- 0.47252 0.51175 0.562251000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.56001859D-07. Quartic linear search produced a step of 0.34919. Iteration 1 RMS(Cart)= 0.00513914 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65163 0.00002 0.00002 0.00003 0.00005 2.65168 R2 2.57655 -0.00003 -0.00004 -0.00004 -0.00008 2.57646 R3 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R4 2.66018 -0.00001 -0.00002 -0.00002 -0.00004 2.66014 R5 2.05040 0.00001 0.00000 0.00000 0.00000 2.05040 R6 2.66009 0.00001 0.00001 0.00001 0.00002 2.66011 R7 2.05229 0.00001 0.00001 0.00000 0.00001 2.05230 R8 2.65148 0.00000 0.00000 -0.00001 -0.00001 2.65146 R9 2.05045 0.00000 0.00000 0.00000 0.00000 2.05046 R10 2.57649 0.00002 0.00001 0.00002 0.00004 2.57653 R11 2.05029 0.00001 0.00000 0.00000 0.00000 2.05029 R12 4.24950 0.00000 -0.00002 -0.00004 -0.00006 4.24945 R13 5.08410 0.00001 0.00003 0.00019 0.00022 5.08432 R14 5.40594 0.00000 -0.00017 -0.00053 -0.00069 5.40525 R15 9.51322 0.00000 0.00007 -0.00011 -0.00004 9.51318 R16 5.21765 0.00001 0.00016 0.00009 0.00025 5.21790 R17 5.21909 -0.00001 -0.00011 -0.00004 -0.00016 5.21893 R18 5.14445 0.00000 -0.00034 0.00033 0.00000 5.14444 R19 10.17515 0.00001 -0.00039 -0.00013 -0.00052 10.17463 R20 5.37280 0.00001 -0.00006 0.00013 0.00006 5.37286 R21 5.03206 0.00004 -0.00016 0.00013 -0.00003 5.03203 A1 2.13159 0.00000 0.00000 0.00000 0.00000 2.13160 A2 2.11292 -0.00001 -0.00003 -0.00001 -0.00004 2.11288 A3 2.03867 0.00000 0.00003 0.00001 0.00003 2.03870 A4 2.07635 0.00000 0.00000 0.00000 -0.00001 2.07634 A5 2.08973 0.00000 0.00001 0.00000 0.00000 2.08973 A6 2.11711 0.00000 0.00000 0.00001 0.00000 2.11711 A7 2.07572 0.00000 0.00000 0.00000 0.00001 2.07573 A8 2.10372 0.00000 0.00000 0.00001 0.00001 2.10373 A9 2.10375 0.00000 -0.00001 -0.00001 -0.00002 2.10373 A10 2.07627 0.00000 0.00000 0.00000 -0.00001 2.07626 A11 2.11714 0.00000 0.00002 0.00000 0.00002 2.11716 A12 2.08977 0.00000 -0.00001 0.00000 -0.00001 2.08976 A13 2.13177 0.00000 -0.00001 0.00000 -0.00001 2.13176 A14 2.11282 0.00000 0.00001 0.00000 0.00001 2.11283 A15 2.03859 0.00000 0.00000 0.00000 0.00000 2.03859 A16 2.07467 0.00000 0.00001 0.00000 0.00001 2.07468 A17 2.10482 -0.00002 -0.00006 0.00019 0.00014 2.10496 A18 2.10340 0.00002 0.00004 -0.00019 -0.00015 2.10325 A19 2.83727 0.00000 -0.00007 -0.00027 -0.00035 2.83693 A20 2.40533 0.00000 0.00003 0.00014 0.00017 2.40550 A21 1.95776 0.00001 0.00014 0.00021 0.00035 1.95810 A22 1.48360 0.00000 -0.00007 -0.00010 -0.00016 1.48343 A23 2.94962 -0.00001 -0.00057 -0.00101 -0.00158 2.94804 A24 1.54738 0.00002 0.00005 -0.00003 0.00002 1.54740 A25 1.62855 0.00000 0.00002 0.00018 0.00020 1.62875 A26 1.10876 0.00002 0.00008 0.00020 0.00028 1.10904 A27 1.24387 0.00000 0.00002 0.00051 0.00053 1.24440 A28 1.27945 0.00001 -0.00007 0.00026 0.00019 1.27963 A29 1.08245 0.00000 -0.00003 0.00000 -0.00003 1.08242 D1 0.00035 0.00000 0.00002 0.00001 0.00003 0.00037 D2 3.13958 0.00000 0.00001 0.00001 0.00002 3.13960 D3 -3.13864 0.00000 -0.00002 0.00000 -0.00001 -3.13865 D4 0.00059 0.00000 -0.00002 0.00000 -0.00002 0.00057 D5 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D6 -3.11560 0.00000 0.00015 -0.00024 -0.00010 -3.11569 D7 3.13914 0.00000 0.00003 0.00000 0.00003 3.13917 D8 0.02349 0.00000 0.00018 -0.00024 -0.00006 0.02343 D9 -0.00056 0.00000 -0.00001 0.00001 -0.00001 -0.00057 D10 3.13945 0.00000 -0.00002 -0.00002 -0.00004 3.13942 D11 -3.13975 0.00000 0.00000 0.00001 0.00000 -3.13975 D12 0.00026 0.00000 -0.00001 -0.00002 -0.00003 0.00023 D13 0.00039 0.00000 0.00000 -0.00003 -0.00003 0.00036 D14 3.13988 0.00000 0.00001 -0.00005 -0.00004 3.13984 D15 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D16 -0.00014 0.00000 0.00001 -0.00002 -0.00001 -0.00015 D17 0.00001 0.00000 0.00002 0.00003 0.00005 0.00006 D18 3.13912 0.00000 0.00000 -0.00007 -0.00007 3.13905 D19 -3.13951 0.00000 0.00001 0.00005 0.00006 -3.13945 D20 -0.00041 0.00000 -0.00001 -0.00005 -0.00005 -0.00046 D21 -0.00023 0.00000 -0.00002 -0.00002 -0.00003 -0.00026 D22 3.11544 0.00000 -0.00017 0.00023 0.00006 3.11550 D23 -3.13944 0.00000 0.00000 0.00008 0.00008 -3.13936 D24 -0.02377 0.00000 -0.00015 0.00032 0.00017 -0.02360 D25 1.54231 -0.00001 -0.00008 -0.00921 -0.00930 1.53301 D26 -1.50438 -0.00001 -0.00050 -0.00607 -0.00657 -1.51095 D27 -1.41810 0.00000 -0.00012 -0.00603 -0.00615 -1.42425 D28 -1.57291 0.00000 0.00007 -0.00946 -0.00939 -1.58230 D29 1.66359 0.00000 -0.00035 -0.00632 -0.00667 1.65692 D30 1.74987 0.00000 0.00003 -0.00627 -0.00624 1.74362 D31 -2.65430 0.00000 0.00039 0.00080 0.00119 -2.65310 D32 -2.40561 0.00001 0.00041 0.00096 0.00137 -2.40424 D33 0.54152 0.00000 0.00039 0.00179 0.00219 0.54371 D34 0.79020 0.00001 0.00041 0.00195 0.00236 0.79257 D35 1.63638 -0.00001 0.00038 0.00190 0.00229 1.63866 D36 1.87925 0.00001 0.00042 0.00194 0.00237 1.88162 D37 -1.89421 0.00000 -0.00033 0.00112 0.00079 -1.89342 D38 -1.61921 0.00000 -0.00045 0.00138 0.00092 -1.61828 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.020869 0.001800 NO RMS Displacement 0.005139 0.001200 NO Predicted change in Energy=-9.920530D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 05:00:07 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825112 -0.193413 0.192821 2 6 0 0.121217 0.034165 1.385187 3 6 0 0.203518 1.300560 1.994327 4 6 0 0.990126 2.298066 1.387897 5 6 0 1.666587 1.998583 0.195679 6 7 0 1.586949 0.772389 -0.395147 7 1 0 -0.332435 1.505163 2.916471 8 1 0 0.783563 -1.155596 -0.306802 9 1 0 -0.475067 -0.762092 1.818435 10 1 0 1.079465 3.287912 1.823290 11 1 0 2.280178 2.742392 -0.301725 12 47 0 2.654000 0.367326 -2.332676 13 47 0 3.215948 0.136046 -4.953659 14 47 0 5.149965 -0.737818 -3.187267 15 47 0 6.991637 -2.090965 -1.636643 16 47 0 7.938427 -0.934129 -3.911802 17 47 0 9.640354 0.928874 -5.221928 18 47 0 9.339184 -1.476939 -6.322860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403209 0.000000 3 C 2.421520 1.407686 0.000000 4 C 2.768195 2.424924 1.407668 0.000000 5 C 2.347965 2.768038 2.421351 1.403094 0.000000 6 N 1.363406 2.421349 2.811126 2.421391 1.363441 7 H 3.412235 2.171282 1.086028 2.171268 3.412076 8 H 1.084963 2.171879 3.415311 3.852590 3.313769 9 H 2.157888 1.085028 2.178520 3.420047 3.852447 10 H 3.852629 3.420093 2.178556 1.085054 2.157822 11 H 3.313721 3.852438 3.415150 2.171746 1.084968 12 Ag 3.168185 4.510930 5.059521 4.509867 3.166791 13 Ag 5.684268 7.054694 7.661941 7.060025 5.690804 14 Ag 5.515952 6.840438 7.447902 6.888612 5.573701 15 Ag 6.706241 7.800661 8.412191 8.026803 6.959739 16 Ag 8.245959 9.492337 9.985240 9.317338 8.050353 17 Ag 10.406129 11.621894 11.885553 10.972279 9.699263 18 Ag 10.797729 12.110670 12.662958 11.975525 10.650791 6 7 8 9 10 6 N 0.000000 7 H 3.897154 0.000000 8 H 2.090540 4.326035 0.000000 9 H 3.392121 2.523187 2.501125 0.000000 10 H 3.392176 2.523232 4.936558 4.338101 0.000000 11 H 2.090505 4.325884 4.175427 4.936382 2.500998 12 Ag 2.248710 6.145488 3.149919 5.319621 5.317992 13 Ag 4.882479 8.740964 5.401677 7.764760 7.773407 14 Ag 4.771975 8.505486 5.247579 7.529849 7.607967 15 Ag 6.241055 9.343715 6.417443 8.333974 8.709606 16 Ag 7.457905 10.999210 8.014809 10.180967 9.887481 17 Ag 9.390401 12.884959 10.341480 12.439767 11.335298 18 Ag 10.014710 13.703955 10.463979 12.771500 12.541392 11 12 13 14 15 11 H 0.000000 12 Ag 3.147292 0.000000 13 Ag 5.413797 2.690507 0.000000 14 Ag 5.354801 2.860333 2.761195 0.000000 15 Ag 6.880494 5.034158 5.497090 2.761739 0.000000 16 Ag 7.652794 5.666797 4.953034 2.887735 2.722322 17 Ag 9.037114 7.581045 6.478698 5.203970 5.384180 18 Ag 10.192467 8.000910 6.478460 5.284676 5.277181 16 17 18 16 Ag 0.000000 17 Ag 2.843195 0.000000 18 Ag 2.840767 2.662835 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2129804 0.0500604 0.0458242 Leave Link 202 at Fri Jul 18 05:00:18 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.4592416843 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 05:00:29 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 226 226 226 226. Leave Link 302 at Fri Jul 18 05:00:45 2008, MaxMem= 1009254400 cpu: 17.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 05:00:56 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10284.2301794986 Leave Link 401 at Fri Jul 18 05:01:15 2008, MaxMem= 1009254400 cpu: 32.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67523693795 DIIS: error= 4.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67523693795 IErMin= 1 ErrMin= 4.18D-04 ErrMax= 4.18D-04 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 1.04D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.61D-05 MaxDP=1.11D-03 OVMax= 1.82D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67526580060 Delta-E= -0.000028862654 Rises=F Damp=F DIIS: error= 6.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67526580060 IErMin= 2 ErrMin= 6.28D-05 ErrMax= 6.28D-05 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-01 0.109D+01 Coeff: -0.930D-01 0.109D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.61D-06 MaxDP=1.22D-04 DE=-2.89D-05 OVMax= 2.56D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67526619289 Delta-E= -0.000000392293 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67526619289 IErMin= 3 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-01 0.400D+00 0.637D+00 Coeff: -0.375D-01 0.400D+00 0.637D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=6.90D-05 DE=-3.92D-07 OVMax= 1.10D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67526621162 Delta-E= -0.000000018723 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67526621162 IErMin= 4 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 2.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-02 0.550D-01 0.413D+00 0.539D+00 Coeff: -0.650D-02 0.550D-01 0.413D+00 0.539D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.43D-07 MaxDP=3.18D-05 DE=-1.87D-08 OVMax= 5.73D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.67526622804 Delta-E= -0.000000016421 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67526622804 IErMin= 5 ErrMin= 2.61D-06 ErrMax= 2.61D-06 EMaxC= 1.00D-01 BMatC= 7.36D-10 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-02 0.589D-02 0.183D+00 0.288D+00 0.525D+00 Coeff: -0.137D-02 0.589D-02 0.183D+00 0.288D+00 0.525D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=8.90D-06 DE=-1.64D-08 OVMax= 1.37D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67526622877 Delta-E= -0.000000000731 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67526622877 IErMin= 6 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 7.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-03-0.966D-02 0.144D-01 0.500D-01 0.322D+00 0.622D+00 Coeff: 0.657D-03-0.966D-02 0.144D-01 0.500D-01 0.322D+00 0.622D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.46D-08 MaxDP=3.30D-06 DE=-7.31D-10 OVMax= 3.98D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.67526622889 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67526622889 IErMin= 7 ErrMin= 4.08D-07 ErrMax= 4.08D-07 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D-03-0.674D-02-0.138D-02 0.159D-01 0.179D+00 0.407D+00 Coeff-Com: 0.405D+00 Coeff: 0.514D-03-0.674D-02-0.138D-02 0.159D-01 0.179D+00 0.407D+00 Coeff: 0.405D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=1.04D-06 DE=-1.24D-10 OVMax= 2.02D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67526622893 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 7.11D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67526622893 IErMin= 8 ErrMin= 7.11D-08 ErrMax= 7.11D-08 EMaxC= 1.00D-01 BMatC= 6.67D-13 BMatP= 2.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-03-0.273D-02-0.206D-02 0.404D-02 0.677D-01 0.161D+00 Coeff-Com: 0.205D+00 0.567D+00 Coeff: 0.216D-03-0.273D-02-0.206D-02 0.404D-02 0.677D-01 0.161D+00 Coeff: 0.205D+00 0.567D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.53D-09 MaxDP=1.68D-07 DE=-4.09D-11 OVMax= 3.16D-07 SCF Done: E(RB+HF-LYP) = -1268.67526623 A.U. after 8 cycles Convg = 0.6531D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246965684933D+02 PE=-6.073021696858D+03 EE= 2.518190620451D+03 Leave Link 502 at Fri Jul 18 05:02:51 2008, MaxMem= 1009254400 cpu: 338.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 05:03:09 2008, MaxMem= 1009254400 cpu: 29.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 05:03:20 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 05:04:15 2008, MaxMem= 1009254400 cpu: 179.0 (Enter /share/apps//g03/l716.exe) Dipole = 9.69619346D+00 1.41394771D-01-5.01105808D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007829 -0.000000123 -0.000017951 2 6 -0.000002072 0.000006519 0.000003598 3 6 -0.000002880 -0.000015756 0.000001275 4 6 0.000006797 -0.000002376 0.000000009 5 6 -0.000012909 0.000004011 0.000017328 6 7 0.000013253 0.000003437 0.000005460 7 1 0.000002170 -0.000005992 0.000007486 8 1 0.000001002 -0.000001837 -0.000000740 9 1 -0.000000539 -0.000009463 -0.000000802 10 1 0.000002505 -0.000004874 0.000011536 11 1 0.000009213 -0.000000727 0.000005901 12 47 -0.000018628 -0.000000203 0.000003543 13 47 -0.000004710 0.000005425 0.000000287 14 47 0.000032870 -0.000003423 -0.000009531 15 47 -0.000014227 0.000004342 -0.000014540 16 47 -0.000023572 -0.000004643 0.000009250 17 47 0.000011057 0.000050353 0.000006955 18 47 -0.000007159 -0.000024672 -0.000029065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050353 RMS 0.000012787 Leave Link 716 at Fri Jul 18 05:04:26 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039809 RMS 0.000008572 Search for a local minimum. Step number 50 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Trust test= 9.92D-01 RLast= 1.92D-02 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00021 0.00022 0.00081 0.00235 0.00394 Eigenvalues --- 0.00591 0.01143 0.01420 0.01699 0.01890 Eigenvalues --- 0.01982 0.02010 0.02028 0.02059 0.02103 Eigenvalues --- 0.02113 0.02291 0.03234 0.04960 0.06349 Eigenvalues --- 0.06673 0.07489 0.08361 0.08922 0.10028 Eigenvalues --- 0.15824 0.16000 0.16001 0.16066 0.16107 Eigenvalues --- 0.17525 0.22015 0.22048 0.22609 0.23578 Eigenvalues --- 0.24723 0.35406 0.35546 0.35665 0.35829 Eigenvalues --- 0.37465 0.39980 0.41801 0.43039 0.44002 Eigenvalues --- 0.47262 0.51169 0.560281000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.19768531D-07. Quartic linear search produced a step of 1.61191. Iteration 1 RMS(Cart)= 0.01271767 RMS(Int)= 0.00006039 Iteration 2 RMS(Cart)= 0.00005779 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65168 0.00000 0.00008 -0.00002 0.00006 2.65174 R2 2.57646 -0.00001 -0.00013 0.00007 -0.00007 2.57640 R3 2.05028 0.00000 0.00000 0.00000 0.00001 2.05029 R4 2.66014 -0.00001 -0.00006 0.00003 -0.00003 2.66011 R5 2.05040 0.00000 0.00000 -0.00002 -0.00002 2.05039 R6 2.66011 0.00001 0.00003 -0.00001 0.00002 2.66013 R7 2.05230 0.00000 0.00001 -0.00002 0.00000 2.05229 R8 2.65146 0.00000 -0.00002 -0.00002 -0.00004 2.65142 R9 2.05046 0.00000 0.00000 0.00000 0.00000 2.05045 R10 2.57653 0.00001 0.00006 -0.00002 0.00004 2.57657 R11 2.05029 0.00000 0.00000 -0.00002 -0.00002 2.05028 R12 4.24945 0.00000 -0.00009 0.00000 -0.00009 4.24936 R13 5.08432 0.00000 0.00036 -0.00034 0.00000 5.08433 R14 5.40525 0.00001 -0.00112 0.00070 -0.00037 5.40487 R15 9.51318 0.00000 -0.00006 -0.00347 -0.00356 9.50962 R16 5.21790 0.00000 0.00041 0.00007 0.00048 5.21838 R17 5.21893 -0.00002 -0.00025 0.00025 0.00002 5.21895 R18 5.14444 -0.00001 0.00000 -0.00038 -0.00039 5.14405 R19 10.17463 0.00000 -0.00084 -0.00064 -0.00148 10.17315 R20 5.37286 0.00002 0.00010 -0.00031 -0.00021 5.37265 R21 5.03203 0.00004 -0.00005 -0.00012 -0.00017 5.03186 A1 2.13160 0.00000 0.00000 0.00000 0.00000 2.13160 A2 2.11288 0.00000 -0.00006 0.00002 -0.00004 2.11284 A3 2.03870 0.00000 0.00006 -0.00002 0.00004 2.03874 A4 2.07634 0.00000 -0.00001 -0.00001 -0.00002 2.07632 A5 2.08973 0.00000 0.00001 -0.00001 0.00000 2.08973 A6 2.11711 0.00000 0.00001 0.00002 0.00002 2.11714 A7 2.07573 0.00000 0.00001 0.00000 0.00001 2.07574 A8 2.10373 0.00000 0.00001 0.00000 0.00001 2.10374 A9 2.10373 0.00000 -0.00003 0.00000 -0.00003 2.10370 A10 2.07626 0.00000 -0.00001 0.00001 0.00000 2.07627 A11 2.11716 0.00000 0.00003 -0.00002 0.00001 2.11717 A12 2.08976 0.00000 -0.00002 0.00001 -0.00001 2.08974 A13 2.13176 0.00000 -0.00002 0.00000 -0.00002 2.13175 A14 2.11283 0.00000 0.00001 -0.00001 0.00001 2.11283 A15 2.03859 0.00000 0.00000 0.00000 0.00001 2.03860 A16 2.07468 0.00000 0.00002 0.00000 0.00002 2.07470 A17 2.10496 -0.00003 0.00022 -0.00002 0.00020 2.10516 A18 2.10325 0.00003 -0.00024 0.00002 -0.00022 2.10303 A19 2.83693 0.00000 -0.00056 -0.00019 -0.00076 2.83617 A20 2.40550 0.00000 0.00027 0.00018 0.00045 2.40595 A21 1.95810 0.00001 0.00056 -0.00064 -0.00009 1.95801 A22 1.48343 0.00000 -0.00026 0.00069 0.00044 1.48387 A23 2.94804 -0.00001 -0.00255 -0.00054 -0.00310 2.94493 A24 1.54740 -0.00002 0.00003 0.00060 0.00064 1.54804 A25 1.62875 -0.00001 0.00033 0.00135 0.00168 1.63044 A26 1.10904 -0.00002 0.00045 -0.00044 0.00000 1.10903 A27 1.24440 -0.00001 0.00086 0.00023 0.00108 1.24549 A28 1.27963 0.00001 0.00030 0.00002 0.00032 1.27995 A29 1.08242 0.00002 -0.00005 -0.00001 -0.00007 1.08235 D1 0.00037 0.00000 0.00004 -0.00003 0.00002 0.00039 D2 3.13960 0.00000 0.00003 0.00000 0.00003 3.13963 D3 -3.13865 0.00000 -0.00002 -0.00002 -0.00004 -3.13868 D4 0.00057 0.00000 -0.00003 0.00001 -0.00002 0.00055 D5 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00004 D6 -3.11569 0.00000 -0.00015 0.00022 0.00007 -3.11562 D7 3.13917 0.00000 0.00005 -0.00001 0.00004 3.13921 D8 0.02343 0.00000 -0.00010 0.00022 0.00012 0.02355 D9 -0.00057 0.00000 -0.00001 -0.00003 -0.00004 -0.00061 D10 3.13942 0.00000 -0.00006 0.00006 0.00000 3.13942 D11 -3.13975 0.00000 0.00001 -0.00006 -0.00005 -3.13980 D12 0.00023 0.00000 -0.00005 0.00003 -0.00002 0.00022 D13 0.00036 0.00000 -0.00005 0.00010 0.00005 0.00041 D14 3.13984 0.00000 -0.00007 0.00010 0.00003 3.13987 D15 -3.13962 0.00000 0.00000 0.00001 0.00001 -3.13961 D16 -0.00015 0.00000 -0.00001 0.00001 -0.00001 -0.00015 D17 0.00006 0.00000 0.00008 -0.00013 -0.00004 0.00001 D18 3.13905 0.00000 -0.00011 -0.00001 -0.00011 3.13894 D19 -3.13945 0.00000 0.00010 -0.00012 -0.00002 -3.13947 D20 -0.00046 0.00000 -0.00009 0.00000 -0.00009 -0.00055 D21 -0.00026 0.00000 -0.00005 0.00007 0.00002 -0.00024 D22 3.11550 0.00000 0.00010 -0.00015 -0.00005 3.11545 D23 -3.13936 0.00000 0.00013 -0.00004 0.00009 -3.13927 D24 -0.02360 -0.00001 0.00028 -0.00026 0.00002 -0.02358 D25 1.53301 0.00000 -0.01499 -0.00921 -0.02420 1.50881 D26 -1.51095 0.00000 -0.01060 -0.00708 -0.01768 -1.52863 D27 -1.42425 0.00000 -0.00991 -0.00656 -0.01647 -1.44072 D28 -1.58230 0.00000 -0.01514 -0.00899 -0.02413 -1.60643 D29 1.65692 0.00000 -0.01075 -0.00685 -0.01761 1.63932 D30 1.74362 0.00000 -0.01006 -0.00633 -0.01639 1.72723 D31 -2.65310 0.00000 0.00193 -0.00032 0.00161 -2.65150 D32 -2.40424 0.00000 0.00221 -0.00057 0.00164 -2.40261 D33 0.54371 0.00000 0.00353 0.00050 0.00403 0.54774 D34 0.79257 0.00000 0.00381 0.00025 0.00406 0.79663 D35 1.63866 0.00000 0.00369 0.01174 0.01542 1.65408 D36 1.88162 0.00000 0.00381 0.01129 0.01510 1.89672 D37 -1.89342 0.00000 0.00127 0.00318 0.00444 -1.88898 D38 -1.61828 0.00000 0.00149 0.00323 0.00473 -1.61356 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.049810 0.001800 NO RMS Displacement 0.012716 0.001200 NO Predicted change in Energy=-1.219847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 05:04:37 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814174 -0.192324 0.189377 2 6 0 0.110788 0.039151 1.381329 3 6 0 0.204256 1.303281 1.993513 4 6 0 1.001176 2.294680 1.390511 5 6 0 1.676405 1.991576 0.198538 6 7 0 1.585946 0.767544 -0.395260 7 1 0 -0.331005 1.510846 2.915394 8 1 0 0.764201 -1.152933 -0.312503 9 1 0 -0.493605 -0.752420 1.811898 10 1 0 1.099318 3.282613 1.828343 11 1 0 2.297655 2.730696 -0.296322 12 47 0 2.651854 0.357358 -2.332287 13 47 0 3.206836 0.109687 -4.953258 14 47 0 5.152160 -0.737994 -3.186127 15 47 0 7.000550 -2.075641 -1.630039 16 47 0 7.941383 -0.923967 -3.910037 17 47 0 9.638881 0.938212 -5.226827 18 47 0 9.337751 -1.469842 -6.322642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403240 0.000000 3 C 2.421516 1.407668 0.000000 4 C 2.768191 2.424930 1.407681 0.000000 5 C 2.347967 2.768053 2.421345 1.403071 0.000000 6 N 1.363371 2.421346 2.811106 2.421379 1.363464 7 H 3.412241 2.171272 1.086026 2.171259 3.412053 8 H 1.084966 2.171884 3.415294 3.852590 3.313792 9 H 2.157908 1.085018 2.178508 3.420051 3.852452 10 H 3.852623 3.420097 2.178572 1.085054 2.157793 11 H 3.313709 3.852443 3.415140 2.171722 1.084959 12 Ag 3.168281 4.511010 5.059451 4.509676 3.166582 13 Ag 5.680030 7.051063 7.661448 7.062757 5.694271 14 Ag 5.523578 6.846973 7.448304 6.882834 5.566631 15 Ag 6.717768 7.810858 8.410520 8.013483 6.944959 16 Ag 8.254551 9.499704 9.983770 9.307093 8.039324 17 Ag 10.415797 11.630158 11.886072 10.965359 9.692532 18 Ag 10.802306 12.114664 12.659754 11.965067 10.639709 6 7 8 9 10 6 N 0.000000 7 H 3.897130 0.000000 8 H 2.090537 4.326028 0.000000 9 H 3.392103 2.523195 2.501113 0.000000 10 H 3.392166 2.523224 4.936557 4.338106 0.000000 11 H 2.090523 4.325853 4.175442 4.936377 2.500965 12 Ag 2.248663 6.145415 3.150196 5.319754 5.317737 13 Ag 4.882152 8.740438 5.394189 7.759113 7.778124 14 Ag 4.772156 8.505936 5.261566 7.540234 7.598403 15 Ag 6.239095 9.342138 6.440445 8.352257 8.688833 16 Ag 7.456973 10.997601 8.031601 10.194066 9.871078 17 Ag 9.392706 12.884963 10.357770 12.452676 11.322357 18 Ag 10.011505 13.700753 10.475111 12.780492 12.525820 11 12 13 14 15 11 H 0.000000 12 Ag 3.146958 0.000000 13 Ag 5.420642 2.690509 0.000000 14 Ag 5.341440 2.860135 2.761449 0.000000 15 Ag 6.855428 5.032275 5.496518 2.761749 0.000000 16 Ag 7.633294 5.666587 4.957085 2.887628 2.722116 17 Ag 9.023108 7.585137 6.490954 5.206225 5.383399 18 Ag 10.174675 7.997676 6.477518 5.281334 5.277313 16 17 18 16 Ag 0.000000 17 Ag 2.843087 0.000000 18 Ag 2.840508 2.662746 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2128807 0.0500491 0.0458295 Leave Link 202 at Fri Jul 18 05:04:48 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.4489783346 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 05:04:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4220 LenP2D= 17092. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 226 226 226 226. Leave Link 302 at Fri Jul 18 05:05:14 2008, MaxMem= 1009254400 cpu: 16.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 05:05:25 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10284.2672195135 Leave Link 401 at Fri Jul 18 05:05:44 2008, MaxMem= 1009254400 cpu: 32.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67508199577 DIIS: error= 1.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67508199577 IErMin= 1 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 6.41D-05 BMatP= 6.41D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 GapD= 0.088 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.22D-05 MaxDP=2.81D-03 OVMax= 4.59D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67516852755 Delta-E= -0.000086531777 Rises=F Damp=T DIIS: error= 6.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67516852755 IErMin= 2 ErrMin= 6.08D-04 ErrMax= 6.08D-04 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 6.41D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.08D-03 Coeff-Com: -0.119D+01 0.219D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.118D+01 0.218D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.59D-05 MaxDP=1.72D-03 DE=-8.65D-05 OVMax= 6.47D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67526589276 Delta-E= -0.000097365214 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67526589276 IErMin= 3 ErrMin= 3.83D-05 ErrMax= 3.83D-05 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D+00 0.711D+00 0.679D+00 Coeff: -0.389D+00 0.711D+00 0.679D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.65D-06 MaxDP=1.72D-04 DE=-9.74D-05 OVMax= 2.69D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67526596019 Delta-E= -0.000000067428 Rises=F Damp=F DIIS: error= 3.66D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67526596019 IErMin= 4 ErrMin= 3.66D-05 ErrMax= 3.66D-05 EMaxC= 1.00D-01 BMatC= 8.49D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-01 0.946D-01 0.443D+00 0.516D+00 Coeff: -0.533D-01 0.946D-01 0.443D+00 0.516D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=7.25D-05 DE=-6.74D-08 OVMax= 1.51D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67526606405 Delta-E= -0.000000103857 Rises=F Damp=F DIIS: error= 6.89D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67526606405 IErMin= 5 ErrMin= 6.89D-06 ErrMax= 6.89D-06 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 8.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.666D-03 0.154D+00 0.226D+00 0.620D+00 Coeff: -0.113D-02 0.666D-03 0.154D+00 0.226D+00 0.620D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=1.89D-05 DE=-1.04D-07 OVMax= 3.63D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67526606631 Delta-E= -0.000000002261 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67526606631 IErMin= 6 ErrMin= 3.15D-06 ErrMax= 3.15D-06 EMaxC= 1.00D-01 BMatC= 7.13D-10 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-01-0.204D-01 0.116D-02 0.306D-01 0.380D+00 0.597D+00 Coeff: 0.109D-01-0.204D-01 0.116D-02 0.306D-01 0.380D+00 0.597D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=7.76D-06 DE=-2.26D-09 OVMax= 1.17D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67526606710 Delta-E= -0.000000000794 Rises=F Damp=F DIIS: error= 4.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67526606710 IErMin= 7 ErrMin= 4.00D-07 ErrMax= 4.00D-07 EMaxC= 1.00D-01 BMatC= 2.11D-11 BMatP= 7.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D-02-0.114D-01-0.234D-02 0.128D-01 0.202D+00 0.330D+00 Coeff-Com: 0.463D+00 Coeff: 0.613D-02-0.114D-01-0.234D-02 0.128D-01 0.202D+00 0.330D+00 Coeff: 0.463D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=1.49D-06 DE=-7.94D-10 OVMax= 1.57D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67526606712 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67526606712 IErMin= 8 ErrMin= 1.97D-07 ErrMax= 1.97D-07 EMaxC= 1.00D-01 BMatC= 3.65D-12 BMatP= 2.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-02-0.321D-02-0.164D-02 0.215D-02 0.535D-01 0.906D-01 Coeff-Com: 0.299D+00 0.558D+00 Coeff: 0.174D-02-0.321D-02-0.164D-02 0.215D-02 0.535D-01 0.906D-01 Coeff: 0.299D+00 0.558D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=6.40D-07 DE=-1.77D-11 OVMax= 6.41D-07 Cycle 9 Pass 1 IDiag 1: E= -1268.67526606714 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67526606714 IErMin= 9 ErrMin= 4.05D-08 ErrMax= 4.05D-08 EMaxC= 1.00D-01 BMatC= 3.00D-13 BMatP= 3.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-04 0.123D-03-0.427D-03-0.853D-03-0.435D-02-0.497D-02 Coeff-Com: 0.810D-01 0.294D+00 0.636D+00 Coeff: -0.626D-04 0.123D-03-0.427D-03-0.853D-03-0.435D-02-0.497D-02 Coeff: 0.810D-01 0.294D+00 0.636D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.07D-09 MaxDP=1.16D-07 DE=-1.91D-11 OVMax= 1.90D-07 SCF Done: E(RB+HF-LYP) = -1268.67526607 A.U. after 9 cycles Convg = 0.4075D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246966469372D+02 PE=-6.073001740313D+03 EE= 2.518180848974D+03 Leave Link 502 at Fri Jul 18 05:07:26 2008, MaxMem= 1009254400 cpu: 364.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4220 LenP2D= 17092. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 05:07:44 2008, MaxMem= 1009254400 cpu: 29.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 05:07:55 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 05:08:50 2008, MaxMem= 1009254400 cpu: 178.0 (Enter /share/apps//g03/l716.exe) Dipole = 9.69441731D+00 1.43318306D-01-5.01124032D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005433 -0.000018114 0.000003271 2 6 0.000006317 0.000008735 -0.000014458 3 6 0.000001503 -0.000008876 0.000003402 4 6 0.000001641 -0.000002341 0.000004264 5 6 -0.000022580 -0.000010318 0.000016682 6 7 0.000033729 0.000033796 -0.000003009 7 1 0.000000343 -0.000006696 0.000009596 8 1 0.000004750 0.000000460 -0.000004840 9 1 -0.000003441 -0.000013501 0.000000515 10 1 0.000000689 -0.000003993 0.000014493 11 1 0.000013194 0.000003161 0.000004980 12 47 -0.000031954 -0.000007173 0.000005987 13 47 0.000013901 0.000010931 0.000002396 14 47 0.000011046 -0.000016633 -0.000010811 15 47 -0.000015974 0.000004227 -0.000004063 16 47 -0.000023847 -0.000002558 0.000009722 17 47 0.000016087 0.000061392 0.000008178 18 47 0.000000031 -0.000032500 -0.000046304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061392 RMS 0.000016670 Leave Link 716 at Fri Jul 18 05:09:01 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055964 RMS 0.000013973 Search for a local minimum. Step number 51 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 51 50 Trust test=-1.33D+00 RLast= 5.39D-02 DXMaxT set to 2.86D-01 Eigenvalues --- 0.00019 0.00024 0.00079 0.00240 0.00398 Eigenvalues --- 0.00596 0.01095 0.01447 0.01805 0.01872 Eigenvalues --- 0.01982 0.02010 0.02029 0.02059 0.02103 Eigenvalues --- 0.02112 0.02283 0.03111 0.04896 0.05737 Eigenvalues --- 0.06390 0.07418 0.08159 0.08910 0.10031 Eigenvalues --- 0.15923 0.16000 0.16002 0.16069 0.16095 Eigenvalues --- 0.18104 0.22011 0.22042 0.22457 0.23015 Eigenvalues --- 0.23752 0.35406 0.35546 0.35664 0.35829 Eigenvalues --- 0.37406 0.39040 0.41802 0.42986 0.44323 Eigenvalues --- 0.47332 0.51086 0.562501000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.16959097D-08. Quartic linear search produced a step of -0.74402. Iteration 1 RMS(Cart)= 0.00915341 RMS(Int)= 0.00002905 Iteration 2 RMS(Cart)= 0.00003565 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65174 -0.00001 -0.00004 0.00003 -0.00001 2.65173 R2 2.57640 0.00001 0.00005 -0.00005 0.00000 2.57640 R3 2.05029 0.00000 0.00000 0.00000 0.00000 2.05029 R4 2.66011 0.00000 0.00003 -0.00003 0.00000 2.66011 R5 2.05039 0.00001 0.00001 0.00001 0.00002 2.05041 R6 2.66013 0.00000 -0.00002 0.00003 0.00001 2.66014 R7 2.05229 0.00001 0.00000 0.00001 0.00001 2.05230 R8 2.65142 0.00001 0.00003 -0.00001 0.00002 2.65144 R9 2.05045 0.00000 0.00000 0.00000 0.00000 2.05046 R10 2.57657 0.00001 -0.00003 0.00003 0.00000 2.57657 R11 2.05028 0.00001 0.00001 0.00001 0.00002 2.05030 R12 4.24936 0.00000 0.00007 -0.00002 0.00005 4.24940 R13 5.08433 0.00000 0.00000 0.00010 0.00010 5.08442 R14 5.40487 0.00002 0.00028 0.00021 0.00048 5.40535 R15 9.50962 0.00000 0.00265 0.00056 0.00322 9.51284 R16 5.21838 -0.00001 -0.00036 0.00002 -0.00034 5.21804 R17 5.21895 -0.00002 -0.00001 -0.00037 -0.00039 5.21856 R18 5.14405 0.00000 0.00029 -0.00006 0.00023 5.14429 R19 10.17315 0.00001 0.00110 0.00023 0.00133 10.17448 R20 5.37265 0.00002 0.00015 0.00036 0.00052 5.37317 R21 5.03186 0.00005 0.00013 0.00061 0.00073 5.03259 A1 2.13160 0.00000 0.00000 0.00001 0.00001 2.13161 A2 2.11284 0.00000 0.00003 -0.00004 -0.00001 2.11283 A3 2.03874 -0.00001 -0.00003 0.00003 0.00000 2.03875 A4 2.07632 0.00000 0.00002 -0.00001 0.00001 2.07633 A5 2.08973 0.00000 0.00000 -0.00001 -0.00001 2.08972 A6 2.11714 0.00000 -0.00002 0.00002 0.00000 2.11714 A7 2.07574 0.00000 -0.00001 0.00000 -0.00001 2.07573 A8 2.10374 0.00000 -0.00001 0.00002 0.00001 2.10375 A9 2.10370 0.00000 0.00002 -0.00002 0.00000 2.10370 A10 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A11 2.11717 -0.00001 -0.00001 -0.00001 -0.00002 2.11715 A12 2.08974 0.00001 0.00001 0.00001 0.00002 2.08976 A13 2.13175 0.00000 0.00001 -0.00001 0.00000 2.13175 A14 2.11283 0.00000 -0.00001 0.00003 0.00002 2.11286 A15 2.03860 0.00000 -0.00001 -0.00002 -0.00002 2.03858 A16 2.07470 0.00000 -0.00001 0.00000 -0.00001 2.07469 A17 2.10516 -0.00005 -0.00015 -0.00021 -0.00036 2.10480 A18 2.10303 0.00006 0.00016 0.00019 0.00036 2.10339 A19 2.83617 0.00000 0.00057 -0.00001 0.00055 2.83672 A20 2.40595 0.00000 -0.00034 0.00003 -0.00031 2.40564 A21 1.95801 0.00000 0.00007 0.00023 0.00030 1.95831 A22 1.48387 -0.00001 -0.00032 -0.00026 -0.00059 1.48328 A23 2.94493 0.00001 0.00231 -0.00065 0.00166 2.94659 A24 1.54804 -0.00002 -0.00047 -0.00023 -0.00070 1.54733 A25 1.63044 0.00000 -0.00125 -0.00046 -0.00171 1.62873 A26 1.10903 -0.00002 0.00000 0.00000 0.00000 1.10904 A27 1.24549 0.00000 -0.00081 -0.00014 -0.00094 1.24454 A28 1.27995 0.00005 -0.00024 0.00005 -0.00019 1.27976 A29 1.08235 0.00005 0.00005 -0.00010 -0.00005 1.08230 D1 0.00039 0.00000 -0.00001 -0.00001 -0.00002 0.00037 D2 3.13963 0.00000 -0.00002 0.00001 -0.00001 3.13961 D3 -3.13868 0.00000 0.00003 -0.00003 0.00000 -3.13869 D4 0.00055 0.00000 0.00002 -0.00001 0.00001 0.00056 D5 0.00004 0.00000 0.00001 0.00003 0.00003 0.00007 D6 -3.11562 0.00001 -0.00005 0.00046 0.00041 -3.11521 D7 3.13921 0.00000 -0.00003 0.00005 0.00002 3.13923 D8 0.02355 0.00001 -0.00009 0.00048 0.00039 0.02395 D9 -0.00061 0.00000 0.00003 -0.00002 0.00001 -0.00060 D10 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D11 -3.13980 0.00000 0.00004 -0.00004 0.00000 -3.13980 D12 0.00022 0.00000 0.00001 -0.00002 -0.00001 0.00021 D13 0.00041 0.00000 -0.00004 0.00003 -0.00001 0.00040 D14 3.13987 0.00000 -0.00002 0.00003 0.00001 3.13987 D15 -3.13961 0.00000 -0.00001 0.00001 0.00000 -3.13961 D16 -0.00015 0.00000 0.00001 0.00001 0.00001 -0.00014 D17 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00004 D18 3.13894 0.00000 0.00008 0.00003 0.00012 3.13905 D19 -3.13947 0.00000 0.00002 -0.00001 0.00000 -3.13947 D20 -0.00055 0.00000 0.00007 0.00003 0.00010 -0.00045 D21 -0.00024 0.00000 -0.00002 -0.00002 -0.00003 -0.00028 D22 3.11545 -0.00001 0.00004 -0.00046 -0.00042 3.11503 D23 -3.13927 0.00000 -0.00006 -0.00006 -0.00012 -3.13940 D24 -0.02358 -0.00001 -0.00001 -0.00050 -0.00051 -0.02410 D25 1.50881 0.00000 0.01801 -0.00115 0.01685 1.52566 D26 -1.52863 0.00001 0.01315 -0.00043 0.01272 -1.51591 D27 -1.44072 0.00000 0.01225 -0.00023 0.01202 -1.42870 D28 -1.60643 0.00000 0.01795 -0.00071 0.01724 -1.58918 D29 1.63932 0.00001 0.01310 0.00001 0.01311 1.65243 D30 1.72723 0.00000 0.01220 0.00022 0.01241 1.73964 D31 -2.65150 0.00000 -0.00119 0.00098 -0.00022 -2.65172 D32 -2.40261 0.00000 -0.00122 0.00109 -0.00013 -2.40274 D33 0.54774 0.00000 -0.00300 0.00126 -0.00175 0.54599 D34 0.79663 0.00000 -0.00302 0.00137 -0.00166 0.79497 D35 1.65408 0.00000 -0.01147 0.00068 -0.01079 1.64329 D36 1.89672 0.00000 -0.01123 0.00082 -0.01041 1.88631 D37 -1.88898 0.00000 -0.00330 -0.00006 -0.00336 -1.89234 D38 -1.61356 0.00001 -0.00352 0.00019 -0.00333 -1.61689 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.032979 0.001800 NO RMS Displacement 0.009171 0.001200 NO Predicted change in Energy=-2.027421D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 05:09:12 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822434 -0.193014 0.192075 2 6 0 0.118312 0.035896 1.384079 3 6 0 0.203551 1.301782 1.993826 4 6 0 0.993251 2.297470 1.388387 5 6 0 1.669716 1.996737 0.196501 6 7 0 1.587206 0.771003 -0.394935 7 1 0 -0.332479 1.507422 2.915698 8 1 0 0.778678 -1.154891 -0.307952 9 1 0 -0.480352 -0.758994 1.816562 10 1 0 1.084934 3.286871 1.824309 11 1 0 2.285646 2.739113 -0.300157 12 47 0 2.653619 0.363945 -2.332371 13 47 0 3.213146 0.127139 -4.953435 14 47 0 5.150489 -0.739323 -3.186925 15 47 0 6.993831 -2.089291 -1.635862 16 47 0 7.939117 -0.931881 -3.911258 17 47 0 9.639144 0.933095 -5.221399 18 47 0 9.338482 -1.472558 -6.323542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403233 0.000000 3 C 2.421516 1.407667 0.000000 4 C 2.768186 2.424924 1.407684 0.000000 5 C 2.347960 2.768049 2.421359 1.403082 0.000000 6 N 1.363373 2.421348 2.811122 2.421389 1.363462 7 H 3.412247 2.171281 1.086032 2.171270 3.412074 8 H 1.084965 2.171871 3.415288 3.852584 3.313786 9 H 2.157903 1.085029 2.178519 3.420060 3.852459 10 H 3.852622 3.420088 2.178566 1.085056 2.157817 11 H 3.313706 3.852450 3.415171 2.171754 1.084970 12 Ag 3.168007 4.510810 5.059482 4.509921 3.166902 13 Ag 5.682804 7.053396 7.661715 7.060948 5.692048 14 Ag 5.517984 6.842357 7.448388 6.887541 5.572197 15 Ag 6.709945 7.804437 8.413199 8.024757 6.956966 16 Ag 8.248057 9.494324 9.984901 9.314505 8.047104 17 Ag 10.407122 11.622545 11.883846 10.968239 9.695192 18 Ag 10.798777 12.111747 12.661854 11.972045 10.646922 6 7 8 9 10 6 N 0.000000 7 H 3.897152 0.000000 8 H 2.090538 4.326026 0.000000 9 H 3.392109 2.523214 2.501090 0.000000 10 H 3.392184 2.523218 4.936555 4.338111 0.000000 11 H 2.090516 4.325895 4.175437 4.936395 2.501020 12 Ag 2.248687 6.145450 3.149689 5.319438 5.318106 13 Ag 4.882434 8.740703 5.399143 7.762732 7.775024 14 Ag 4.772135 8.506045 5.251086 7.532704 7.606013 15 Ag 6.241216 9.344938 6.423751 8.339804 8.705801 16 Ag 7.457286 10.998947 8.019067 10.184561 9.883037 17 Ag 9.389075 12.883146 10.344539 12.441875 11.329464 18 Ag 10.013203 13.702968 10.467019 12.774192 12.536375 11 12 13 14 15 11 H 0.000000 12 Ag 3.147494 0.000000 13 Ag 5.416240 2.690561 0.000000 14 Ag 5.351660 2.860388 2.761269 0.000000 15 Ag 6.874925 5.033978 5.496583 2.761543 0.000000 16 Ag 7.647089 5.666439 4.954035 2.887592 2.722240 17 Ag 9.030739 7.580763 6.481884 5.204238 5.384103 18 Ag 10.186355 7.999349 6.477343 5.283493 5.277508 16 17 18 16 Ag 0.000000 17 Ag 2.843359 0.000000 18 Ag 2.840716 2.663134 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2128685 0.0500610 0.0458350 Leave Link 202 at Fri Jul 18 05:09:23 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.4615333859 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 05:09:34 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 227 227 227 227. Leave Link 302 at Fri Jul 18 05:09:49 2008, MaxMem= 1009254400 cpu: 17.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 05:10:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10284.2324934427 Leave Link 401 at Fri Jul 18 05:10:19 2008, MaxMem= 1009254400 cpu: 32.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67516979170 DIIS: error= 7.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67516979170 IErMin= 1 ErrMin= 7.70D-04 ErrMax= 7.70D-04 EMaxC= 1.00D-01 BMatC= 3.35D-05 BMatP= 3.35D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.72D-05 MaxDP=1.97D-03 OVMax= 3.33D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67526487242 Delta-E= -0.000095080720 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67526487242 IErMin= 2 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D-01 BMatC= 4.48D-07 BMatP= 3.35D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.946D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.945D-01 0.109D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=2.23D-04 DE=-9.51D-05 OVMax= 4.70D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67526619464 Delta-E= -0.000001322222 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67526619464 IErMin= 3 ErrMin= 3.06D-05 ErrMax= 3.06D-05 EMaxC= 1.00D-01 BMatC= 7.95D-08 BMatP= 4.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-01 0.381D+00 0.656D+00 Coeff: -0.362D-01 0.381D+00 0.656D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=1.21D-04 DE=-1.32D-06 OVMax= 2.14D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67526624038 Delta-E= -0.000000045739 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67526624038 IErMin= 4 ErrMin= 2.92D-05 ErrMax= 2.92D-05 EMaxC= 1.00D-01 BMatC= 5.01D-08 BMatP= 7.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-02 0.515D-01 0.438D+00 0.517D+00 Coeff: -0.628D-02 0.515D-01 0.438D+00 0.517D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=5.26D-05 DE=-4.57D-08 OVMax= 1.14D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67526630319 Delta-E= -0.000000062810 Rises=F Damp=F DIIS: error= 4.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67526630319 IErMin= 5 ErrMin= 4.14D-06 ErrMax= 4.14D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 5.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-03 0.127D-02 0.154D+00 0.222D+00 0.624D+00 Coeff: -0.855D-03 0.127D-02 0.154D+00 0.222D+00 0.624D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=1.37D-05 DE=-6.28D-08 OVMax= 2.33D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67526630429 Delta-E= -0.000000001105 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67526630429 IErMin= 6 ErrMin= 2.15D-06 ErrMax= 2.15D-06 EMaxC= 1.00D-01 BMatC= 4.33D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.726D-03-0.100D-01 0.795D-02 0.356D-01 0.392D+00 0.574D+00 Coeff: 0.726D-03-0.100D-01 0.795D-02 0.356D-01 0.392D+00 0.574D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=4.44D-06 DE=-1.10D-09 OVMax= 7.73D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.67526630474 Delta-E= -0.000000000445 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67526630474 IErMin= 7 ErrMin= 5.60D-07 ErrMax= 5.60D-07 EMaxC= 1.00D-01 BMatC= 3.66D-11 BMatP= 4.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D-03-0.641D-02-0.152D-02 0.137D-01 0.224D+00 0.360D+00 Coeff-Com: 0.410D+00 Coeff: 0.495D-03-0.641D-02-0.152D-02 0.137D-01 0.224D+00 0.360D+00 Coeff: 0.410D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=1.79D-06 DE=-4.45D-10 OVMax= 2.02D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67526630480 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67526630480 IErMin= 8 ErrMin= 1.28D-07 ErrMax= 1.28D-07 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 3.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-03-0.233D-02-0.195D-02 0.331D-02 0.763D-01 0.127D+00 Coeff-Com: 0.232D+00 0.565D+00 Coeff: 0.187D-03-0.233D-02-0.195D-02 0.331D-02 0.763D-01 0.127D+00 Coeff: 0.232D+00 0.565D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.82D-09 MaxDP=3.46D-07 DE=-6.05D-11 OVMax= 5.30D-07 SCF Done: E(RB+HF-LYP) = -1268.67526630 A.U. after 8 cycles Convg = 0.9821D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246965536816D+02 PE=-6.073026579119D+03 EE= 2.518193225746D+03 Leave Link 502 at Fri Jul 18 05:11:55 2008, MaxMem= 1009254400 cpu: 338.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17089. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 05:12:13 2008, MaxMem= 1009254400 cpu: 29.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 05:12:24 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 05:13:19 2008, MaxMem= 1009254400 cpu: 177.5 (Enter /share/apps//g03/l716.exe) Dipole = 9.69530941D+00 1.42676897D-01-5.01098403D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011448 -0.000015405 0.000007069 2 6 0.000004433 -0.000003036 -0.000009257 3 6 0.000001954 -0.000001659 0.000005279 4 6 0.000002324 -0.000004833 0.000004602 5 6 -0.000009279 -0.000008295 0.000009747 6 7 0.000019691 0.000024623 -0.000003177 7 1 0.000002419 -0.000007789 0.000005491 8 1 0.000002470 0.000000467 -0.000004344 9 1 -0.000000414 -0.000007295 -0.000001163 10 1 0.000002290 -0.000005688 0.000011071 11 1 0.000006084 -0.000000403 0.000007012 12 47 -0.000011788 0.000000505 -0.000000189 13 47 -0.000001191 0.000007823 0.000005884 14 47 0.000010594 0.000000085 -0.000016133 15 47 -0.000006633 -0.000004145 -0.000000519 16 47 -0.000012818 0.000005054 -0.000001704 17 47 0.000003710 0.000018627 -0.000002515 18 47 -0.000002399 0.000001366 -0.000017153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024623 RMS 0.000008418 Leave Link 716 at Fri Jul 18 05:13:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028238 RMS 0.000005928 Search for a local minimum. Step number 52 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 51 50 52 Trust test= 3.74D-01 RLast= 1.57D-02 DXMaxT set to 2.86D-01 Eigenvalues --- 0.00018 0.00024 0.00084 0.00247 0.00391 Eigenvalues --- 0.00588 0.00941 0.01436 0.01816 0.01879 Eigenvalues --- 0.01980 0.02010 0.02030 0.02060 0.02104 Eigenvalues --- 0.02112 0.02262 0.03020 0.04550 0.05659 Eigenvalues --- 0.06371 0.07626 0.07993 0.08941 0.10026 Eigenvalues --- 0.15946 0.16000 0.16002 0.16056 0.16089 Eigenvalues --- 0.17691 0.20510 0.22016 0.22067 0.22613 Eigenvalues --- 0.23671 0.35406 0.35546 0.35664 0.35829 Eigenvalues --- 0.37267 0.38342 0.41804 0.43043 0.44579 Eigenvalues --- 0.47438 0.51068 0.563561000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.02259219D-07. Quartic linear search produced a step of 1.74453. Iteration 1 RMS(Cart)= 0.01171977 RMS(Int)= 0.00004304 Iteration 2 RMS(Cart)= 0.00004848 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65173 -0.00001 0.00008 -0.00005 0.00003 2.65176 R2 2.57640 0.00001 -0.00011 0.00008 -0.00003 2.57637 R3 2.05029 0.00000 0.00001 0.00000 0.00000 2.05029 R4 2.66011 0.00000 -0.00006 0.00003 -0.00003 2.66007 R5 2.05041 0.00000 0.00001 -0.00001 0.00000 2.05041 R6 2.66014 0.00000 0.00005 -0.00003 0.00003 2.66016 R7 2.05230 0.00000 0.00001 -0.00001 0.00000 2.05231 R8 2.65144 0.00000 -0.00004 0.00001 -0.00003 2.65141 R9 2.05046 0.00000 0.00001 0.00000 0.00001 2.05046 R10 2.57657 0.00000 0.00007 -0.00003 0.00004 2.57661 R11 2.05030 0.00000 0.00001 0.00000 0.00000 2.05030 R12 4.24940 0.00000 -0.00008 -0.00001 -0.00009 4.24931 R13 5.08442 0.00000 0.00018 -0.00021 -0.00004 5.08439 R14 5.40535 0.00001 0.00018 0.00028 0.00048 5.40583 R15 9.51284 0.00000 -0.00059 -0.00184 -0.00245 9.51039 R16 5.21804 -0.00001 0.00025 -0.00010 0.00015 5.21819 R17 5.21856 0.00000 -0.00064 0.00056 -0.00007 5.21849 R18 5.14429 0.00000 -0.00027 0.00035 0.00008 5.14437 R19 10.17448 0.00000 -0.00025 -0.00110 -0.00135 10.17313 R20 5.37317 0.00001 0.00054 -0.00035 0.00019 5.37336 R21 5.03259 0.00001 0.00099 -0.00063 0.00035 5.03295 A1 2.13161 0.00000 0.00002 -0.00001 0.00001 2.13162 A2 2.11283 0.00000 -0.00009 0.00007 -0.00002 2.11281 A3 2.03875 0.00000 0.00007 -0.00007 0.00000 2.03875 A4 2.07633 0.00000 -0.00002 0.00001 -0.00001 2.07632 A5 2.08972 0.00000 -0.00002 0.00000 -0.00002 2.08969 A6 2.11714 0.00000 0.00004 -0.00001 0.00003 2.11717 A7 2.07573 0.00000 0.00001 0.00000 0.00000 2.07574 A8 2.10375 0.00000 0.00004 -0.00001 0.00002 2.10377 A9 2.10370 0.00000 -0.00004 0.00002 -0.00003 2.10368 A10 2.07627 0.00000 0.00001 0.00000 0.00001 2.07628 A11 2.11715 0.00000 -0.00002 -0.00001 -0.00003 2.11713 A12 2.08976 0.00000 0.00001 0.00001 0.00002 2.08978 A13 2.13175 0.00000 -0.00003 0.00002 -0.00001 2.13174 A14 2.11286 0.00000 0.00005 -0.00004 0.00001 2.11287 A15 2.03858 0.00000 -0.00002 0.00002 0.00000 2.03857 A16 2.07469 0.00000 0.00001 -0.00002 0.00000 2.07469 A17 2.10480 -0.00003 -0.00027 0.00009 -0.00018 2.10462 A18 2.10339 0.00003 0.00024 -0.00007 0.00017 2.10356 A19 2.83672 0.00000 -0.00036 -0.00017 -0.00054 2.83618 A20 2.40564 0.00000 0.00025 0.00012 0.00037 2.40601 A21 1.95831 0.00000 0.00036 -0.00053 -0.00018 1.95813 A22 1.48328 0.00000 -0.00026 0.00055 0.00029 1.48357 A23 2.94659 0.00000 -0.00252 0.00077 -0.00176 2.94483 A24 1.54733 -0.00002 -0.00012 0.00042 0.00031 1.54764 A25 1.62873 0.00000 -0.00005 0.00097 0.00093 1.62965 A26 1.10904 -0.00002 0.00000 -0.00002 -0.00003 1.10901 A27 1.24454 0.00000 0.00024 0.00066 0.00090 1.24544 A28 1.27976 0.00001 0.00022 0.00059 0.00081 1.28057 A29 1.08230 0.00002 -0.00021 0.00020 -0.00001 1.08229 D1 0.00037 0.00000 -0.00001 0.00000 -0.00001 0.00036 D2 3.13961 0.00000 0.00003 -0.00001 0.00003 3.13964 D3 -3.13869 0.00000 -0.00007 -0.00002 -0.00009 -3.13877 D4 0.00056 0.00000 -0.00002 -0.00003 -0.00005 0.00051 D5 0.00007 0.00000 0.00005 0.00000 0.00005 0.00012 D6 -3.11521 0.00000 0.00084 -0.00008 0.00076 -3.11444 D7 3.13923 0.00000 0.00010 0.00002 0.00012 3.13935 D8 0.02395 0.00000 0.00090 -0.00006 0.00084 0.02479 D9 -0.00060 0.00000 -0.00005 0.00002 -0.00003 -0.00063 D10 3.13942 0.00000 0.00001 -0.00003 -0.00002 3.13940 D11 -3.13980 0.00000 -0.00009 0.00003 -0.00007 -3.13987 D12 0.00021 0.00000 -0.00004 -0.00002 -0.00006 0.00015 D13 0.00040 0.00000 0.00007 -0.00004 0.00003 0.00043 D14 3.13987 0.00000 0.00006 -0.00003 0.00003 3.13990 D15 -3.13961 0.00000 0.00002 0.00000 0.00002 -3.13959 D16 -0.00014 0.00000 0.00001 0.00001 0.00002 -0.00012 D17 0.00004 0.00000 -0.00004 0.00005 0.00001 0.00005 D18 3.13905 0.00000 0.00001 -0.00005 -0.00004 3.13901 D19 -3.13947 0.00000 -0.00003 0.00004 0.00001 -3.13946 D20 -0.00045 0.00000 0.00001 -0.00006 -0.00004 -0.00049 D21 -0.00028 0.00000 -0.00002 -0.00003 -0.00005 -0.00033 D22 3.11503 0.00000 -0.00083 0.00005 -0.00077 3.11425 D23 -3.13940 0.00000 -0.00006 0.00006 0.00000 -3.13940 D24 -0.02410 0.00000 -0.00087 0.00015 -0.00072 -0.02482 D25 1.52566 0.00000 -0.01282 -0.01038 -0.02320 1.50246 D26 -1.51591 0.00000 -0.00865 -0.00682 -0.01547 -1.53138 D27 -1.42870 0.00000 -0.00776 -0.00756 -0.01532 -1.44402 D28 -1.58918 0.00000 -0.01201 -0.01046 -0.02247 -1.61165 D29 1.65243 0.00000 -0.00784 -0.00690 -0.01474 1.63769 D30 1.73964 0.00000 -0.00695 -0.00764 -0.01459 1.72505 D31 -2.65172 0.00000 0.00242 -0.00096 0.00146 -2.65026 D32 -2.40274 0.00000 0.00263 -0.00072 0.00191 -2.40083 D33 0.54599 0.00000 0.00399 -0.00010 0.00389 0.54988 D34 0.79497 0.00000 0.00419 0.00015 0.00435 0.79932 D35 1.64329 0.00001 0.00807 0.00497 0.01304 1.65632 D36 1.88631 0.00000 0.00818 0.00500 0.01318 1.89948 D37 -1.89234 0.00000 0.00189 0.00197 0.00385 -1.88848 D38 -1.61689 0.00000 0.00243 0.00246 0.00489 -1.61200 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.047557 0.001800 NO RMS Displacement 0.011722 0.001200 NO Predicted change in Energy=-1.436042D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 05:13:41 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812998 -0.191742 0.188954 2 6 0 0.108714 0.040719 1.380194 3 6 0 0.203765 1.304527 1.992760 4 6 0 1.003147 2.294635 1.390856 5 6 0 1.679142 1.990598 0.199559 6 7 0 1.587094 0.766861 -0.394651 7 1 0 -0.332139 1.512878 2.914099 8 1 0 0.761909 -1.152184 -0.313137 9 1 0 -0.497524 -0.749914 1.809919 10 1 0 1.102573 3.282275 1.829073 11 1 0 2.302338 2.728674 -0.294436 12 47 0 2.652090 0.354797 -2.331753 13 47 0 3.205011 0.101973 -4.952702 14 47 0 5.152235 -0.741921 -3.186011 15 47 0 7.002312 -2.076339 -1.629588 16 47 0 7.941648 -0.923649 -3.909892 17 47 0 9.636269 0.942819 -5.225118 18 47 0 9.337144 -1.464483 -6.324525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403248 0.000000 3 C 2.421508 1.407651 0.000000 4 C 2.768175 2.424924 1.407698 0.000000 5 C 2.347962 2.768062 2.421363 1.403067 0.000000 6 N 1.363356 2.421355 2.811123 2.421388 1.363485 7 H 3.412254 2.171282 1.086034 2.171267 3.412066 8 H 1.084967 2.171877 3.415276 3.852576 3.313797 9 H 2.157904 1.085029 2.178523 3.420074 3.852472 10 H 3.852615 3.420078 2.178563 1.085059 2.157818 11 H 3.313704 3.852463 3.415182 2.171749 1.084970 12 Ag 3.167796 4.510649 5.059416 4.509967 3.167020 13 Ag 5.678435 7.049566 7.661139 7.063759 5.695698 14 Ag 5.524678 6.848347 7.449494 6.883553 5.566966 15 Ag 6.720596 7.814244 8.412603 8.013643 6.944198 16 Ag 8.255537 9.501046 9.984032 9.305809 8.037376 17 Ag 10.413910 11.628337 11.882790 10.960351 9.687147 18 Ag 10.803071 12.115785 12.659512 11.963008 10.637022 6 7 8 9 10 6 N 0.000000 7 H 3.897155 0.000000 8 H 2.090528 4.326031 0.000000 9 H 3.392103 2.523250 2.501071 0.000000 10 H 3.392199 2.523182 4.936552 4.338113 0.000000 11 H 2.090533 4.325890 4.175444 4.936407 2.501040 12 Ag 2.248639 6.145384 3.149379 5.319201 5.318233 13 Ag 4.882168 8.740059 5.391403 7.756772 7.779913 14 Ag 4.772666 8.507280 5.262764 7.541827 7.599012 15 Ag 6.239667 9.344610 6.444357 8.356862 8.688153 16 Ag 7.456213 10.998139 8.033526 10.196374 9.869066 17 Ag 9.389014 12.881808 10.357165 12.451941 11.316299 18 Ag 10.010274 13.700798 10.477069 12.782819 12.522820 11 12 13 14 15 11 H 0.000000 12 Ag 3.147742 0.000000 13 Ag 5.423451 2.690542 0.000000 14 Ag 5.341175 2.860642 2.761347 0.000000 15 Ag 6.852776 5.032683 5.496147 2.761505 0.000000 16 Ag 7.629732 5.666072 4.957327 2.887535 2.722285 17 Ag 9.015955 7.582617 6.491711 5.206041 5.383389 18 Ag 10.170203 7.996371 6.476012 5.280703 5.279038 16 17 18 16 Ag 0.000000 17 Ag 2.843459 0.000000 18 Ag 2.840838 2.663320 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2126998 0.0500543 0.0458451 Leave Link 202 at Fri Jul 18 05:13:52 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.4213669760 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 05:14:03 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4220 LenP2D= 17093. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 226 226 226 226. Leave Link 302 at Fri Jul 18 05:14:18 2008, MaxMem= 1009254400 cpu: 16.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 05:14:28 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10284.3080292377 Leave Link 401 at Fri Jul 18 05:14:48 2008, MaxMem= 1009254400 cpu: 32.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67511109957 DIIS: error= 9.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67511109957 IErMin= 1 ErrMin= 9.66D-04 ErrMax= 9.66D-04 EMaxC= 1.00D-01 BMatC= 5.37D-05 BMatP= 5.37D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.41D-05 MaxDP=2.66D-03 OVMax= 4.23D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67526383577 Delta-E= -0.000152736201 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67526383577 IErMin= 2 ErrMin= 1.45D-04 ErrMax= 1.45D-04 EMaxC= 1.00D-01 BMatC= 7.16D-07 BMatP= 5.37D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.952D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.950D-01 0.110D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=3.00D-04 DE=-1.53D-04 OVMax= 5.97D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67526602120 Delta-E= -0.000002185428 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67526602120 IErMin= 3 ErrMin= 3.27D-05 ErrMax= 3.27D-05 EMaxC= 1.00D-01 BMatC= 8.17D-08 BMatP= 7.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-01 0.309D+00 0.721D+00 Coeff: -0.300D-01 0.309D+00 0.721D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=1.46D-04 DE=-2.19D-06 OVMax= 1.95D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67526606006 Delta-E= -0.000000038853 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67526606006 IErMin= 4 ErrMin= 2.68D-05 ErrMax= 2.68D-05 EMaxC= 1.00D-01 BMatC= 5.76D-08 BMatP= 8.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-02 0.455D-01 0.454D+00 0.506D+00 Coeff: -0.571D-02 0.455D-01 0.454D+00 0.506D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=6.46D-05 DE=-3.89D-08 OVMax= 1.15D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67526612722 Delta-E= -0.000000067168 Rises=F Damp=F DIIS: error= 6.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67526612722 IErMin= 5 ErrMin= 6.30D-06 ErrMax= 6.30D-06 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 5.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.735D-03 0.355D-03 0.154D+00 0.227D+00 0.619D+00 Coeff: -0.735D-03 0.355D-03 0.154D+00 0.227D+00 0.619D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.14D-07 MaxDP=1.50D-05 DE=-6.72D-08 OVMax= 3.35D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67526612896 Delta-E= -0.000000001737 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67526612896 IErMin= 6 ErrMin= 2.79D-06 ErrMax= 2.79D-06 EMaxC= 1.00D-01 BMatC= 7.38D-10 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.768D-03-0.102D-01 0.190D-02 0.388D-01 0.410D+00 0.559D+00 Coeff: 0.768D-03-0.102D-01 0.190D-02 0.388D-01 0.410D+00 0.559D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=6.85D-06 DE=-1.74D-09 OVMax= 1.12D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67526612978 Delta-E= -0.000000000824 Rises=F Damp=F DIIS: error= 5.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67526612978 IErMin= 7 ErrMin= 5.18D-07 ErrMax= 5.18D-07 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 7.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D-03-0.634D-02-0.230D-02 0.187D-01 0.241D+00 0.344D+00 Coeff-Com: 0.405D+00 Coeff: 0.494D-03-0.634D-02-0.230D-02 0.187D-01 0.241D+00 0.344D+00 Coeff: 0.405D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.86D-08 MaxDP=1.73D-06 DE=-8.24D-10 OVMax= 2.22D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67526612982 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67526612982 IErMin= 8 ErrMin= 1.45D-07 ErrMax= 1.45D-07 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 3.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-03-0.165D-02-0.171D-02 0.304D-02 0.589D-01 0.869D-01 Coeff-Com: 0.228D+00 0.627D+00 Coeff: 0.135D-03-0.165D-02-0.171D-02 0.304D-02 0.589D-01 0.869D-01 Coeff: 0.228D+00 0.627D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=4.70D-07 DE=-3.50D-11 OVMax= 6.36D-07 Cycle 9 Pass 1 IDiag 1: E= -1268.67526612982 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67526612982 IErMin= 9 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D-01 BMatC= 1.59D-13 BMatP= 2.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-05 0.955D-04-0.404D-03-0.100D-02-0.575D-02-0.637D-02 Coeff-Com: 0.470D-01 0.270D+00 0.696D+00 Coeff: -0.398D-05 0.955D-04-0.404D-03-0.100D-02-0.575D-02-0.637D-02 Coeff: 0.470D-01 0.270D+00 0.696D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.48D-09 MaxDP=1.13D-07 DE=-3.64D-12 OVMax= 2.43D-07 SCF Done: E(RB+HF-LYP) = -1268.67526613 A.U. after 9 cycles Convg = 0.4476D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246965490831D+02 PE=-6.072947229537D+03 EE= 2.518154047348D+03 Leave Link 502 at Fri Jul 18 05:16:30 2008, MaxMem= 1009254400 cpu: 363.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4220 LenP2D= 17093. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 05:16:48 2008, MaxMem= 1009254400 cpu: 27.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 05:16:58 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 05:17:54 2008, MaxMem= 1009254400 cpu: 178.9 (Enter /share/apps//g03/l716.exe) Dipole = 9.69335084D+00 1.45423214D-01-5.01108350D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015187 -0.000026189 0.000018307 2 6 0.000008190 -0.000010384 -0.000016327 3 6 0.000003383 0.000007572 0.000004118 4 6 -0.000000596 -0.000006791 0.000014440 5 6 -0.000011679 -0.000017889 -0.000000960 6 7 0.000024431 0.000046809 -0.000005008 7 1 0.000002657 -0.000009783 0.000004807 8 1 0.000000982 0.000002155 -0.000006898 9 1 -0.000000273 -0.000005390 -0.000000703 10 1 0.000003758 -0.000006322 0.000009603 11 1 0.000003765 0.000000332 0.000008127 12 47 -0.000003215 -0.000010685 0.000001777 13 47 0.000008460 0.000013892 0.000000894 14 47 -0.000013054 0.000002223 -0.000006357 15 47 -0.000001006 -0.000002494 -0.000006260 16 47 -0.000008047 0.000006342 -0.000005615 17 47 -0.000000662 -0.000003321 -0.000007824 18 47 -0.000001906 0.000019922 -0.000006121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046809 RMS 0.000011420 Leave Link 716 at Fri Jul 18 05:18:05 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030393 RMS 0.000006237 Search for a local minimum. Step number 53 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 51 50 53 52 Trust test=-1.22D+00 RLast= 4.88D-02 DXMaxT set to 1.43D-01 Eigenvalues --- 0.00019 0.00025 0.00084 0.00243 0.00394 Eigenvalues --- 0.00585 0.00884 0.01401 0.01773 0.01870 Eigenvalues --- 0.01979 0.02011 0.02030 0.02060 0.02104 Eigenvalues --- 0.02112 0.02253 0.03005 0.04507 0.05751 Eigenvalues --- 0.06433 0.07607 0.07952 0.08920 0.10028 Eigenvalues --- 0.15900 0.15999 0.16000 0.16040 0.16076 Eigenvalues --- 0.17599 0.19612 0.22014 0.22063 0.22616 Eigenvalues --- 0.23644 0.35406 0.35546 0.35664 0.35829 Eigenvalues --- 0.36966 0.37878 0.41804 0.43091 0.44039 Eigenvalues --- 0.47322 0.51090 0.562981000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.52677173D-08. Quartic linear search produced a step of -0.83848. Iteration 1 RMS(Cart)= 0.01062201 RMS(Int)= 0.00003345 Iteration 2 RMS(Cart)= 0.00004201 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65176 -0.00001 -0.00002 -0.00001 -0.00004 2.65172 R2 2.57637 0.00002 0.00003 0.00002 0.00005 2.57642 R3 2.05029 0.00000 0.00000 0.00000 0.00000 2.05029 R4 2.66007 0.00001 0.00003 0.00000 0.00003 2.66010 R5 2.05041 0.00000 0.00000 0.00001 0.00001 2.05042 R6 2.66016 -0.00001 -0.00002 0.00000 -0.00002 2.66014 R7 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R8 2.65141 0.00001 0.00002 0.00000 0.00003 2.65144 R9 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R10 2.57661 -0.00001 -0.00004 0.00000 -0.00004 2.57657 R11 2.05030 0.00000 0.00000 0.00001 0.00001 2.05030 R12 4.24931 0.00000 0.00008 0.00000 0.00008 4.24939 R13 5.08439 0.00000 0.00003 -0.00009 -0.00006 5.08433 R14 5.40583 0.00000 -0.00040 0.00047 0.00007 5.40590 R15 9.51039 0.00000 0.00205 -0.00033 0.00172 9.51212 R16 5.21819 -0.00001 -0.00012 -0.00008 -0.00020 5.21799 R17 5.21849 0.00000 0.00006 -0.00005 0.00001 5.21850 R18 5.14437 0.00000 -0.00007 0.00002 -0.00005 5.14432 R19 10.17313 0.00000 0.00113 0.00030 0.00143 10.17456 R20 5.37336 0.00000 -0.00016 0.00020 0.00004 5.37340 R21 5.03295 -0.00001 -0.00030 0.00022 -0.00007 5.03287 A1 2.13162 0.00000 -0.00001 0.00001 -0.00001 2.13161 A2 2.11281 0.00001 0.00001 0.00000 0.00002 2.11283 A3 2.03875 0.00000 0.00000 -0.00001 -0.00001 2.03874 A4 2.07632 0.00000 0.00001 0.00000 0.00001 2.07633 A5 2.08969 0.00000 0.00002 -0.00001 0.00001 2.08970 A6 2.11717 0.00000 -0.00003 0.00001 -0.00002 2.11715 A7 2.07574 0.00000 0.00000 0.00000 -0.00001 2.07573 A8 2.10377 0.00000 -0.00002 0.00001 -0.00001 2.10376 A9 2.10368 0.00000 0.00002 0.00000 0.00002 2.10370 A10 2.07628 0.00000 -0.00001 0.00000 0.00000 2.07627 A11 2.11713 0.00000 0.00002 -0.00002 0.00000 2.11713 A12 2.08978 0.00000 -0.00002 0.00001 0.00000 2.08978 A13 2.13174 0.00000 0.00001 0.00000 0.00001 2.13175 A14 2.11287 0.00000 -0.00001 0.00001 0.00000 2.11287 A15 2.03857 0.00000 0.00000 -0.00001 -0.00001 2.03857 A16 2.07469 0.00000 0.00000 -0.00001 -0.00001 2.07468 A17 2.10462 -0.00003 0.00016 -0.00023 -0.00008 2.10454 A18 2.10356 0.00003 -0.00014 0.00023 0.00009 2.10365 A19 2.83618 0.00000 0.00045 0.00006 0.00051 2.83670 A20 2.40601 0.00000 -0.00031 0.00000 -0.00031 2.40570 A21 1.95813 0.00000 0.00015 -0.00015 0.00000 1.95813 A22 1.48357 0.00000 -0.00024 0.00009 -0.00016 1.48341 A23 2.94483 0.00000 0.00148 0.00038 0.00186 2.94669 A24 1.54764 -0.00001 -0.00026 0.00006 -0.00020 1.54744 A25 1.62965 0.00000 -0.00078 -0.00003 -0.00081 1.62884 A26 1.10901 -0.00001 0.00002 -0.00011 -0.00009 1.10892 A27 1.24544 0.00000 -0.00075 -0.00018 -0.00094 1.24450 A28 1.28057 0.00000 -0.00068 0.00001 -0.00067 1.27990 A29 1.08229 0.00001 0.00001 -0.00002 -0.00001 1.08228 D1 0.00036 0.00000 0.00001 -0.00001 0.00000 0.00036 D2 3.13964 0.00000 -0.00002 0.00000 -0.00002 3.13962 D3 -3.13877 0.00000 0.00007 -0.00002 0.00005 -3.13872 D4 0.00051 0.00000 0.00004 -0.00001 0.00003 0.00054 D5 0.00012 0.00000 -0.00004 0.00002 -0.00002 0.00010 D6 -3.11444 0.00000 -0.00064 0.00037 -0.00027 -3.11471 D7 3.13935 0.00000 -0.00010 0.00004 -0.00007 3.13928 D8 0.02479 0.00000 -0.00070 0.00038 -0.00032 0.02447 D9 -0.00063 0.00000 0.00003 -0.00001 0.00001 -0.00061 D10 3.13940 0.00000 0.00002 0.00001 0.00002 3.13942 D11 -3.13987 0.00000 0.00006 -0.00002 0.00003 -3.13984 D12 0.00015 0.00000 0.00005 0.00000 0.00004 0.00020 D13 0.00043 0.00000 -0.00002 0.00002 0.00000 0.00043 D14 3.13990 0.00000 -0.00002 0.00003 0.00001 3.13991 D15 -3.13959 0.00000 -0.00002 0.00000 -0.00001 -3.13960 D16 -0.00012 0.00000 -0.00002 0.00001 0.00000 -0.00013 D17 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00003 D18 3.13901 0.00000 0.00003 0.00004 0.00007 3.13909 D19 -3.13946 0.00000 -0.00001 -0.00002 -0.00003 -3.13949 D20 -0.00049 0.00000 0.00003 0.00003 0.00007 -0.00043 D21 -0.00033 0.00000 0.00004 -0.00001 0.00003 -0.00030 D22 3.11425 0.00000 0.00065 -0.00037 0.00028 3.11453 D23 -3.13940 0.00000 0.00000 -0.00006 -0.00006 -3.13946 D24 -0.02482 0.00000 0.00060 -0.00042 0.00019 -0.02463 D25 1.50246 0.00000 0.01945 0.00070 0.02015 1.52261 D26 -1.53138 0.00000 0.01297 0.00092 0.01389 -1.51749 D27 -1.44402 0.00000 0.01284 0.00074 0.01359 -1.43043 D28 -1.61165 0.00000 0.01884 0.00106 0.01990 -1.59176 D29 1.63769 0.00000 0.01236 0.00128 0.01364 1.65132 D30 1.72505 0.00000 0.01223 0.00110 0.01333 1.73839 D31 -2.65026 0.00000 -0.00122 -0.00034 -0.00156 -2.65182 D32 -2.40083 0.00000 -0.00160 -0.00034 -0.00195 -2.40277 D33 0.54988 0.00000 -0.00326 -0.00034 -0.00360 0.54628 D34 0.79932 0.00000 -0.00364 -0.00034 -0.00399 0.79533 D35 1.65632 0.00000 -0.01093 0.00107 -0.00986 1.64646 D36 1.89948 -0.00001 -0.01105 0.00109 -0.00996 1.88953 D37 -1.88848 0.00000 -0.00323 0.00005 -0.00318 -1.89167 D38 -1.61200 0.00000 -0.00410 0.00015 -0.00395 -1.61595 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.042641 0.001800 NO RMS Displacement 0.010636 0.001200 NO Predicted change in Energy=-1.743327D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 05:18:16 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821916 -0.192797 0.191718 2 6 0 0.117366 0.036270 1.383435 3 6 0 0.203190 1.301925 1.993580 4 6 0 0.993907 2.297221 1.388818 5 6 0 1.670743 1.996356 0.197176 6 7 0 1.587650 0.770851 -0.394661 7 1 0 -0.333148 1.507690 2.915248 8 1 0 0.777763 -1.154513 -0.308584 9 1 0 -0.482054 -0.758337 1.815398 10 1 0 1.086081 3.286420 1.825098 11 1 0 2.287480 2.738421 -0.298952 12 47 0 2.653744 0.363338 -2.332171 13 47 0 3.212280 0.124537 -4.953215 14 47 0 5.150982 -0.739567 -3.187087 15 47 0 6.994771 -2.087415 -1.634768 16 47 0 7.939476 -0.931244 -3.911054 17 47 0 9.638890 0.933665 -5.222352 18 47 0 9.337690 -1.472300 -6.324026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403230 0.000000 3 C 2.421512 1.407666 0.000000 4 C 2.768180 2.424923 1.407688 0.000000 5 C 2.347962 2.768055 2.421366 1.403082 0.000000 6 N 1.363381 2.421357 2.811132 2.421391 1.363465 7 H 3.412249 2.171287 1.086034 2.171271 3.412079 8 H 1.084965 2.171870 3.415286 3.852579 3.313787 9 H 2.157895 1.085033 2.178528 3.420068 3.852468 10 H 3.852618 3.420080 2.178556 1.085058 2.157829 11 H 3.313710 3.852459 3.415185 2.171763 1.084974 12 Ag 3.167790 4.510645 5.059474 4.510069 3.167117 13 Ag 5.681978 7.052618 7.661515 7.061382 5.692676 14 Ag 5.518703 6.843163 7.449002 6.887834 5.572303 15 Ag 6.710422 7.805017 8.412972 8.023558 6.955464 16 Ag 8.248497 9.494899 9.985082 9.314106 8.046453 17 Ag 10.407694 11.623303 11.884348 10.968254 9.694945 18 Ag 10.798631 12.111776 12.661673 11.971464 10.646112 6 7 8 9 10 6 N 0.000000 7 H 3.897164 0.000000 8 H 2.090539 4.326030 0.000000 9 H 3.392116 2.523236 2.501078 0.000000 10 H 3.392195 2.523196 4.936552 4.338110 0.000000 11 H 2.090515 4.325906 4.175437 4.936406 2.501050 12 Ag 2.248682 6.145443 3.149299 5.319183 5.318351 13 Ag 4.882372 8.740473 5.397725 7.761551 7.775844 14 Ag 4.772456 8.506722 5.251952 7.533677 7.606181 15 Ag 6.240554 9.344828 6.424972 8.341044 8.704102 16 Ag 7.457067 10.999232 8.019837 10.185496 9.882366 17 Ag 9.389120 12.883772 10.345298 12.442922 11.329279 18 Ag 10.012603 13.702905 10.467037 12.774479 12.535656 11 12 13 14 15 11 H 0.000000 12 Ag 3.147880 0.000000 13 Ag 5.417546 2.690512 0.000000 14 Ag 5.351389 2.860678 2.761240 0.000000 15 Ag 6.872531 5.033595 5.496550 2.761512 0.000000 16 Ag 7.645835 5.666373 4.954509 2.887312 2.722256 17 Ag 9.029964 7.580942 6.482935 5.204165 5.384148 18 Ag 10.185143 7.998725 6.476856 5.282595 5.277951 16 17 18 16 Ag 0.000000 17 Ag 2.843483 0.000000 18 Ag 2.840805 2.663282 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2128570 0.0500615 0.0458359 Leave Link 202 at Fri Jul 18 05:18:27 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.4567107701 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 05:18:38 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 225 225 225 225. Leave Link 302 at Fri Jul 18 05:18:53 2008, MaxMem= 1009254400 cpu: 17.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 05:19:04 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10284.2395975864 Leave Link 401 at Fri Jul 18 05:19:23 2008, MaxMem= 1009254400 cpu: 32.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67513882696 DIIS: error= 8.77D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67513882696 IErMin= 1 ErrMin= 8.77D-04 ErrMax= 8.77D-04 EMaxC= 1.00D-01 BMatC= 4.46D-05 BMatP= 4.46D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.77D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.57D-05 MaxDP=2.37D-03 OVMax= 3.82D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67526445911 Delta-E= -0.000125632149 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67526445911 IErMin= 2 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 5.92D-07 BMatP= 4.46D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.944D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.943D-01 0.109D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=2.64D-04 DE=-1.26D-04 OVMax= 5.40D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67526622086 Delta-E= -0.000001761752 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67526622086 IErMin= 3 ErrMin= 3.26D-05 ErrMax= 3.26D-05 EMaxC= 1.00D-01 BMatC= 8.90D-08 BMatP= 5.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-01 0.353D+00 0.680D+00 Coeff: -0.337D-01 0.353D+00 0.680D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=1.38D-04 DE=-1.76D-06 OVMax= 2.12D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.67526626637 Delta-E= -0.000000045507 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67526626637 IErMin= 4 ErrMin= 2.78D-05 ErrMax= 2.78D-05 EMaxC= 1.00D-01 BMatC= 5.74D-08 BMatP= 8.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-02 0.500D-01 0.442D+00 0.514D+00 Coeff: -0.611D-02 0.500D-01 0.442D+00 0.514D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=6.62D-05 DE=-4.55D-08 OVMax= 1.18D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67526633383 Delta-E= -0.000000067458 Rises=F Damp=F DIIS: error= 5.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67526633383 IErMin= 5 ErrMin= 5.49D-06 ErrMax= 5.49D-06 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 5.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.361D-02 0.177D+00 0.256D+00 0.565D+00 Coeff: -0.112D-02 0.361D-02 0.177D+00 0.256D+00 0.565D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=1.59D-05 DE=-6.75D-08 OVMax= 2.85D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67526633600 Delta-E= -0.000000002173 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67526633600 IErMin= 6 ErrMin= 2.31D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 6.23D-10 BMatP= 2.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.734D-03-0.101D-01 0.625D-02 0.402D-01 0.363D+00 0.600D+00 Coeff: 0.734D-03-0.101D-01 0.625D-02 0.402D-01 0.363D+00 0.600D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=6.21D-06 DE=-2.17D-09 OVMax= 8.40D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.67526633662 Delta-E= -0.000000000618 Rises=F Damp=F DIIS: error= 7.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67526633662 IErMin= 7 ErrMin= 7.24D-07 ErrMax= 7.24D-07 EMaxC= 1.00D-01 BMatC= 6.64D-11 BMatP= 6.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-03-0.686D-02-0.231D-02 0.171D-01 0.220D+00 0.397D+00 Coeff-Com: 0.375D+00 Coeff: 0.531D-03-0.686D-02-0.231D-02 0.171D-01 0.220D+00 0.397D+00 Coeff: 0.375D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.86D-08 MaxDP=1.88D-06 DE=-6.18D-10 OVMax= 3.41D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67526633669 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 6.64D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67526633669 IErMin= 8 ErrMin= 6.64D-08 ErrMax= 6.64D-08 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 6.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-03-0.184D-02-0.172D-02 0.271D-02 0.549D-01 0.104D+00 Coeff-Com: 0.152D+00 0.690D+00 Coeff: 0.149D-03-0.184D-02-0.172D-02 0.271D-02 0.549D-01 0.104D+00 Coeff: 0.152D+00 0.690D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=2.57D-07 DE=-7.37D-11 OVMax= 5.50D-07 Cycle 9 Pass 1 IDiag 1: E= -1268.67526633671 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67526633671 IErMin= 9 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 1.35D-13 BMatP= 1.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-05 0.903D-04-0.391D-03-0.954D-03-0.479D-02-0.677D-02 Coeff-Com: 0.192D-01 0.288D+00 0.706D+00 Coeff: -0.351D-05 0.903D-04-0.391D-03-0.954D-03-0.479D-02-0.677D-02 Coeff: 0.192D-01 0.288D+00 0.706D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.86D-09 MaxDP=8.53D-08 DE=-2.18D-11 OVMax= 1.99D-07 SCF Done: E(RB+HF-LYP) = -1268.67526634 A.U. after 9 cycles Convg = 0.3858D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246965115743D+02 PE=-6.073017096186D+03 EE= 2.518188607505D+03 Leave Link 502 at Fri Jul 18 05:21:05 2008, MaxMem= 1009254400 cpu: 364.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17089. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 05:21:23 2008, MaxMem= 1009254400 cpu: 29.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 05:21:34 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 05:22:29 2008, MaxMem= 1009254400 cpu: 177.8 (Enter /share/apps//g03/l716.exe) Dipole = 9.69489523D+00 1.42696951D-01-5.01101264D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008109 -0.000012302 0.000006475 2 6 0.000003563 -0.000007291 -0.000007161 3 6 0.000003778 0.000000280 0.000004584 4 6 0.000000320 -0.000005561 0.000009093 5 6 -0.000001979 -0.000010170 0.000004010 6 7 0.000009375 0.000020901 -0.000001688 7 1 0.000002676 -0.000008567 0.000004146 8 1 0.000000342 0.000000778 -0.000004402 9 1 0.000000393 -0.000004509 -0.000001208 10 1 0.000003439 -0.000005984 0.000008420 11 1 0.000002328 -0.000000880 0.000007417 12 47 0.000001615 -0.000000410 0.000002091 13 47 -0.000000891 0.000008693 -0.000000074 14 47 -0.000009928 0.000006261 -0.000006654 15 47 -0.000003559 -0.000005158 -0.000001408 16 47 -0.000000031 0.000007416 -0.000010415 17 47 -0.000001447 0.000000830 -0.000005874 18 47 -0.000001885 0.000015672 -0.000007352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020901 RMS 0.000006536 Leave Link 716 at Fri Jul 18 05:22:40 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014898 RMS 0.000003130 Search for a local minimum. Step number 54 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 51 50 53 52 54 Trust test= 1.83D-01 RLast= 6.97D-03 DXMaxT set to 7.15D-02 Eigenvalues --- 0.00019 0.00026 0.00078 0.00233 0.00397 Eigenvalues --- 0.00600 0.00855 0.01418 0.01744 0.01890 Eigenvalues --- 0.01979 0.02011 0.02030 0.02060 0.02104 Eigenvalues --- 0.02110 0.02240 0.02886 0.04454 0.05928 Eigenvalues --- 0.06525 0.07845 0.08041 0.08910 0.10035 Eigenvalues --- 0.15832 0.15940 0.16000 0.16004 0.16076 Eigenvalues --- 0.16976 0.18314 0.22015 0.22067 0.22597 Eigenvalues --- 0.23631 0.35406 0.35547 0.35665 0.35829 Eigenvalues --- 0.37011 0.37870 0.41803 0.43196 0.43707 Eigenvalues --- 0.47241 0.51167 0.563681000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.15749. Iteration 1 RMS(Cart)= 0.00056626 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65172 -0.00001 0.00000 -0.00001 -0.00001 2.65171 R2 2.57642 0.00001 0.00000 0.00001 0.00002 2.57643 R3 2.05029 0.00000 0.00000 0.00000 0.00000 2.05029 R4 2.66010 0.00000 0.00000 0.00001 0.00000 2.66011 R5 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R6 2.66014 0.00000 0.00000 0.00000 0.00000 2.66014 R7 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R8 2.65144 0.00000 0.00000 0.00001 0.00001 2.65145 R9 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R10 2.57657 -0.00001 0.00000 -0.00001 0.00000 2.57657 R11 2.05030 0.00000 0.00000 0.00000 0.00001 2.05031 R12 4.24939 0.00000 0.00000 0.00000 0.00000 4.24939 R13 5.08433 0.00000 -0.00001 0.00006 0.00005 5.08438 R14 5.40590 0.00000 0.00009 -0.00009 0.00000 5.40590 R15 9.51212 0.00000 -0.00011 0.00040 0.00029 9.51241 R16 5.21799 0.00000 -0.00001 -0.00005 -0.00006 5.21793 R17 5.21850 0.00000 -0.00001 -0.00004 -0.00005 5.21845 R18 5.14432 0.00001 0.00000 0.00011 0.00012 5.14444 R19 10.17456 0.00000 0.00001 -0.00008 -0.00006 10.17450 R20 5.37340 0.00000 0.00004 0.00005 0.00008 5.37349 R21 5.03287 -0.00001 0.00004 -0.00004 0.00000 5.03288 A1 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A2 2.11283 0.00000 0.00000 0.00001 0.00001 2.11285 A3 2.03874 0.00000 0.00000 -0.00001 -0.00001 2.03872 A4 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A5 2.08970 0.00000 0.00000 0.00000 0.00000 2.08970 A6 2.11715 0.00000 0.00000 0.00000 0.00000 2.11715 A7 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A8 2.10376 0.00000 0.00000 0.00000 0.00000 2.10376 A9 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A10 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A11 2.11713 0.00000 0.00000 0.00000 -0.00001 2.11712 A12 2.08978 0.00000 0.00000 0.00000 0.00001 2.08979 A13 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A14 2.11287 0.00000 0.00000 -0.00001 0.00000 2.11286 A15 2.03857 0.00000 0.00000 0.00000 0.00000 2.03857 A16 2.07468 0.00000 0.00000 0.00000 -0.00001 2.07467 A17 2.10454 -0.00001 -0.00004 -0.00008 -0.00012 2.10442 A18 2.10365 0.00001 0.00004 0.00008 0.00012 2.10378 A19 2.83670 0.00000 0.00000 -0.00005 -0.00005 2.83665 A20 2.40570 0.00000 0.00001 0.00003 0.00004 2.40574 A21 1.95813 0.00000 -0.00003 0.00011 0.00008 1.95822 A22 1.48341 0.00000 0.00002 -0.00010 -0.00008 1.48333 A23 2.94669 0.00000 0.00002 -0.00002 0.00000 2.94669 A24 1.54744 0.00000 0.00002 -0.00012 -0.00010 1.54734 A25 1.62884 0.00000 0.00002 -0.00003 -0.00002 1.62883 A26 1.10892 0.00000 -0.00002 0.00003 0.00001 1.10893 A27 1.24450 0.00000 -0.00001 0.00013 0.00013 1.24463 A28 1.27990 0.00001 0.00002 0.00010 0.00012 1.28002 A29 1.08228 0.00001 0.00000 0.00004 0.00003 1.08231 D1 0.00036 0.00000 0.00000 -0.00001 -0.00001 0.00035 D2 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D3 -3.13872 0.00000 -0.00001 0.00000 -0.00001 -3.13873 D4 0.00054 0.00000 0.00000 0.00001 0.00000 0.00054 D5 0.00010 0.00000 0.00000 0.00001 0.00002 0.00012 D6 -3.11471 0.00000 0.00008 0.00008 0.00016 -3.11456 D7 3.13928 0.00000 0.00001 0.00000 0.00001 3.13929 D8 0.02447 0.00000 0.00008 0.00007 0.00016 0.02462 D9 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00062 D10 3.13942 0.00000 0.00000 0.00001 0.00001 3.13943 D11 -3.13984 0.00000 -0.00001 -0.00001 -0.00001 -3.13985 D12 0.00020 0.00000 0.00000 0.00000 0.00000 0.00019 D13 0.00043 0.00000 0.00000 0.00001 0.00001 0.00044 D14 3.13991 0.00000 0.00001 0.00000 0.00001 3.13992 D15 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D16 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D17 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D18 3.13909 0.00000 0.00001 0.00000 0.00001 3.13910 D19 -3.13949 0.00000 0.00000 0.00000 -0.00001 -3.13949 D20 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00041 D21 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D22 3.11453 0.00000 -0.00008 -0.00007 -0.00015 3.11438 D23 -3.13946 0.00000 -0.00001 -0.00001 -0.00002 -3.13948 D24 -0.02463 0.00000 -0.00008 -0.00009 -0.00017 -0.02480 D25 1.52261 0.00000 -0.00048 -0.00108 -0.00156 1.52105 D26 -1.51749 0.00000 -0.00025 -0.00016 -0.00041 -1.51790 D27 -1.43043 0.00000 -0.00027 -0.00036 -0.00064 -1.43107 D28 -1.59176 0.00000 -0.00041 -0.00101 -0.00141 -1.59317 D29 1.65132 0.00000 -0.00017 -0.00008 -0.00026 1.65107 D30 1.73839 0.00000 -0.00020 -0.00029 -0.00049 1.73790 D31 -2.65182 0.00000 -0.00002 -0.00008 -0.00009 -2.65192 D32 -2.40277 0.00000 -0.00001 -0.00001 -0.00002 -2.40279 D33 0.54628 0.00000 0.00005 0.00014 0.00019 0.54647 D34 0.79533 0.00000 0.00006 0.00021 0.00027 0.79560 D35 1.64646 0.00000 0.00050 -0.00110 -0.00060 1.64586 D36 1.88953 0.00000 0.00051 -0.00106 -0.00056 1.88897 D37 -1.89167 0.00000 0.00011 0.00019 0.00030 -1.89137 D38 -1.61595 0.00000 0.00015 0.00023 0.00038 -1.61557 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002475 0.001800 NO RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-4.855026D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 05:22:51 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821681 -0.192649 0.191583 2 6 0 0.116886 0.036474 1.383137 3 6 0 0.202910 1.302030 1.993463 4 6 0 0.994073 2.297173 1.389035 5 6 0 1.671129 1.996263 0.197524 6 7 0 1.587840 0.770860 -0.394489 7 1 0 -0.333609 1.507831 2.915019 8 1 0 0.777398 -1.154289 -0.308855 9 1 0 -0.482869 -0.758020 1.814849 10 1 0 1.086419 3.286288 1.825471 11 1 0 2.288217 2.738214 -0.298343 12 47 0 2.653977 0.363121 -2.331926 13 47 0 3.212159 0.123227 -4.952970 14 47 0 5.151150 -0.739983 -3.186774 15 47 0 6.995555 -2.086958 -1.634475 16 47 0 7.939600 -0.931037 -3.911237 17 47 0 9.638827 0.933924 -5.222800 18 47 0 9.337385 -1.471949 -6.324613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403223 0.000000 3 C 2.421511 1.407668 0.000000 4 C 2.768181 2.424923 1.407686 0.000000 5 C 2.347964 2.768054 2.421368 1.403086 0.000000 6 N 1.363389 2.421360 2.811136 2.421394 1.363462 7 H 3.412247 2.171289 1.086035 2.171273 3.412084 8 H 1.084965 2.171872 3.415290 3.852579 3.313782 9 H 2.157889 1.085035 2.178532 3.420070 3.852469 10 H 3.852620 3.420079 2.178552 1.085059 2.157837 11 H 3.313716 3.852460 3.415187 2.171767 1.084976 12 Ag 3.167694 4.510568 5.059473 4.510143 3.167216 13 Ag 5.681601 7.052269 7.661467 7.061655 5.693033 14 Ag 5.518802 6.843303 7.449145 6.887934 5.572349 15 Ag 6.711156 7.805834 8.413513 8.023715 6.955461 16 Ag 8.248825 9.495332 9.985411 9.314213 8.046411 17 Ag 10.408015 11.623734 11.884716 10.968436 9.694983 18 Ag 10.798826 12.112075 12.661911 11.971529 10.646044 6 7 8 9 10 6 N 0.000000 7 H 3.897170 0.000000 8 H 2.090537 4.326035 0.000000 9 H 3.392120 2.523238 2.501084 0.000000 10 H 3.392201 2.523193 4.936554 4.338111 0.000000 11 H 2.090515 4.325911 4.175436 4.936410 2.501058 12 Ag 2.248680 6.145442 3.149111 5.319069 5.318467 13 Ag 4.882375 8.740414 5.397028 7.761005 7.776309 14 Ag 4.772493 8.506887 5.252026 7.533839 7.606281 15 Ag 6.240840 9.345429 6.425934 8.342107 8.704074 16 Ag 7.457133 10.999628 8.020233 10.186068 9.882395 17 Ag 9.389226 12.884213 10.345647 12.443468 11.329405 18 Ag 10.012593 13.703212 10.467265 12.774895 12.535675 11 12 13 14 15 11 H 0.000000 12 Ag 3.148064 0.000000 13 Ag 5.418245 2.690537 0.000000 14 Ag 5.351381 2.860678 2.761208 0.000000 15 Ag 6.872159 5.033749 5.496491 2.761486 0.000000 16 Ag 7.645557 5.666293 4.954329 2.887351 2.722319 17 Ag 9.029795 7.580969 6.483217 5.204480 5.384115 18 Ag 10.184900 7.998561 6.476449 5.282648 5.278238 16 17 18 16 Ag 0.000000 17 Ag 2.843528 0.000000 18 Ag 2.840911 2.663285 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2128552 0.0500599 0.0458355 Leave Link 202 at Fri Jul 18 05:23:02 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.4428025410 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 05:23:13 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 226 226 226 226. Leave Link 302 at Fri Jul 18 05:23:28 2008, MaxMem= 1009254400 cpu: 17.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 05:23:39 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Fri Jul 18 05:23:50 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67526602534 DIIS: error= 3.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67526602534 IErMin= 1 ErrMin= 3.72D-05 ErrMax= 3.72D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=1.29D-04 OVMax= 1.87D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.67526633691 Delta-E= -0.000000311576 Rises=F Damp=F DIIS: error= 5.54D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67526633691 IErMin= 2 ErrMin= 5.54D-06 ErrMax= 5.54D-06 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.934D-01 0.109D+01 Coeff: -0.934D-01 0.109D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.63D-07 MaxDP=1.42D-05 DE=-3.12D-07 OVMax= 2.42D-05 Cycle 3 Pass 1 IDiag 1: E= -1268.67526634120 Delta-E= -0.000000004290 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67526634120 IErMin= 3 ErrMin= 3.21D-06 ErrMax= 3.21D-06 EMaxC= 1.00D-01 BMatC= 5.00D-10 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-01 0.463D+00 0.581D+00 Coeff: -0.439D-01 0.463D+00 0.581D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=7.31D-06 DE=-4.29D-09 OVMax= 1.82D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.67526634166 Delta-E= -0.000000000460 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67526634166 IErMin= 4 ErrMin= 2.15D-06 ErrMax= 2.15D-06 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 5.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-02 0.721D-01 0.383D+00 0.553D+00 Coeff: -0.848D-02 0.721D-01 0.383D+00 0.553D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.06D-08 MaxDP=3.20D-06 DE=-4.60D-10 OVMax= 7.82D-06 Cycle 5 Pass 1 IDiag 1: E= -1268.67526634194 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67526634194 IErMin= 5 ErrMin= 1.79D-07 ErrMax= 1.79D-07 EMaxC= 1.00D-01 BMatC= 5.28D-12 BMatP= 2.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.950D-03 0.118D-02 0.131D+00 0.231D+00 0.638D+00 Coeff: -0.950D-03 0.118D-02 0.131D+00 0.231D+00 0.638D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=4.64D-07 DE=-2.76D-10 OVMax= 1.14D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.67526634194 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.87D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1268.67526634194 IErMin= 6 ErrMin= 5.87D-08 ErrMax= 5.87D-08 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 5.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-03-0.894D-02 0.166D-01 0.465D-01 0.335D+00 0.611D+00 Coeff: 0.574D-03-0.894D-02 0.166D-01 0.465D-01 0.335D+00 0.611D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.96D-09 MaxDP=2.60D-07 DE= 4.55D-13 OVMax= 3.96D-07 SCF Done: E(RB+HF-LYP) = -1268.67526634 A.U. after 6 cycles Convg = 0.7957D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246964925916D+02 PE=-6.072989440262D+03 EE= 2.518174878788D+03 Leave Link 502 at Fri Jul 18 05:25:13 2008, MaxMem= 1009254400 cpu: 286.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17089. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 05:25:31 2008, MaxMem= 1009254400 cpu: 29.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 05:25:42 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 05:26:38 2008, MaxMem= 1009254400 cpu: 178.7 (Enter /share/apps//g03/l716.exe) Dipole = 9.69479101D+00 1.42777518D-01-5.01124790D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003970 -0.000008231 0.000001147 2 6 0.000001512 -0.000008746 -0.000002743 3 6 0.000003717 -0.000001035 0.000004701 4 6 0.000000430 -0.000005608 0.000008231 5 6 0.000001045 -0.000008050 0.000003888 6 7 0.000004581 0.000017207 0.000000741 7 1 0.000003017 -0.000008580 0.000003280 8 1 -0.000000788 0.000000176 -0.000003341 9 1 0.000001103 -0.000003088 -0.000001712 10 1 0.000003933 -0.000006416 0.000007436 11 1 0.000000609 -0.000001975 0.000007618 12 47 0.000002398 -0.000000706 0.000000742 13 47 -0.000002854 0.000009991 0.000000457 14 47 -0.000007110 0.000007671 -0.000007181 15 47 -0.000001077 -0.000004257 -0.000004723 16 47 0.000000971 0.000005937 -0.000010574 17 47 -0.000003323 -0.000001132 -0.000005116 18 47 -0.000004194 0.000016843 -0.000002851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017207 RMS 0.000005794 Leave Link 716 at Fri Jul 18 05:26:48 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009919 RMS 0.000002397 Search for a local minimum. Step number 55 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 51 50 53 52 54 55 Trust test= 1.08D+00 RLast= 2.58D-03 DXMaxT set to 7.15D-02 Eigenvalues --- 0.00019 0.00025 0.00085 0.00198 0.00405 Eigenvalues --- 0.00611 0.00795 0.01438 0.01785 0.01925 Eigenvalues --- 0.01979 0.02011 0.02032 0.02060 0.02103 Eigenvalues --- 0.02112 0.02254 0.03024 0.04679 0.06034 Eigenvalues --- 0.06428 0.07090 0.08055 0.08834 0.10031 Eigenvalues --- 0.12437 0.15939 0.16001 0.16002 0.16073 Eigenvalues --- 0.16148 0.18254 0.22020 0.22040 0.22564 Eigenvalues --- 0.23648 0.35405 0.35547 0.35665 0.35829 Eigenvalues --- 0.37456 0.41060 0.41804 0.42622 0.44457 Eigenvalues --- 0.47116 0.51395 0.563391000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.02510305D-08. Quartic linear search produced a step of 1.99377. Iteration 1 RMS(Cart)= 0.00567828 RMS(Int)= 0.00001075 Iteration 2 RMS(Cart)= 0.00001176 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65171 0.00000 -0.00002 0.00001 -0.00001 2.65169 R2 2.57643 0.00001 0.00003 -0.00001 0.00002 2.57646 R3 2.05029 0.00000 0.00000 0.00000 0.00000 2.05029 R4 2.66011 0.00000 0.00001 0.00000 0.00001 2.66011 R5 2.05042 0.00000 0.00001 -0.00001 0.00000 2.05042 R6 2.66014 0.00000 -0.00001 0.00000 -0.00001 2.66013 R7 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R8 2.65145 0.00000 0.00001 -0.00001 0.00001 2.65145 R9 2.05046 0.00000 0.00000 0.00000 0.00000 2.05047 R10 2.57657 -0.00001 -0.00001 0.00000 -0.00001 2.57656 R11 2.05031 0.00000 0.00001 -0.00001 0.00000 2.05031 R12 4.24939 0.00000 -0.00001 -0.00003 -0.00003 4.24936 R13 5.08438 0.00000 0.00009 -0.00005 0.00004 5.08442 R14 5.40590 0.00000 0.00000 -0.00011 -0.00011 5.40579 R15 9.51241 0.00000 0.00058 -0.00021 0.00037 9.51278 R16 5.21793 0.00000 -0.00012 0.00012 -0.00001 5.21792 R17 5.21845 0.00000 -0.00010 0.00010 0.00000 5.21845 R18 5.14444 0.00000 0.00024 -0.00026 -0.00003 5.14441 R19 10.17450 0.00000 -0.00012 -0.00121 -0.00133 10.17317 R20 5.37349 0.00000 0.00017 -0.00028 -0.00011 5.37338 R21 5.03288 -0.00001 0.00001 -0.00014 -0.00014 5.03274 A1 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A2 2.11285 0.00000 0.00003 -0.00001 0.00002 2.11287 A3 2.03872 0.00000 -0.00003 0.00001 -0.00002 2.03871 A4 2.07633 0.00000 0.00001 -0.00001 0.00000 2.07633 A5 2.08970 0.00000 -0.00001 0.00001 0.00000 2.08970 A6 2.11715 0.00000 0.00000 0.00000 0.00000 2.11715 A7 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A8 2.10376 0.00000 0.00000 0.00000 -0.00001 2.10375 A9 2.10370 0.00000 0.00001 0.00000 0.00000 2.10370 A10 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A11 2.11712 0.00000 -0.00001 0.00001 0.00000 2.11713 A12 2.08979 0.00000 0.00001 -0.00001 0.00000 2.08979 A13 2.13175 0.00000 0.00001 0.00000 0.00000 2.13175 A14 2.11286 0.00000 -0.00001 -0.00001 -0.00001 2.11285 A15 2.03857 0.00000 0.00000 0.00001 0.00001 2.03858 A16 2.07467 0.00000 -0.00001 0.00001 0.00000 2.07467 A17 2.10442 -0.00001 -0.00024 0.00003 -0.00022 2.10420 A18 2.10378 0.00001 0.00025 -0.00004 0.00021 2.10399 A19 2.83665 0.00000 -0.00010 -0.00017 -0.00028 2.83637 A20 2.40574 0.00000 0.00008 0.00008 0.00017 2.40591 A21 1.95822 0.00000 0.00017 0.00000 0.00017 1.95839 A22 1.48333 0.00000 -0.00016 0.00008 -0.00008 1.48325 A23 2.94669 0.00000 0.00000 -0.00006 -0.00006 2.94663 A24 1.54734 0.00000 -0.00020 0.00014 -0.00006 1.54728 A25 1.62883 0.00000 -0.00003 0.00062 0.00059 1.62941 A26 1.10893 0.00000 0.00002 -0.00002 0.00000 1.10893 A27 1.24463 0.00000 0.00026 0.00040 0.00066 1.24529 A28 1.28002 -0.00001 0.00024 0.00032 0.00056 1.28058 A29 1.08231 -0.00001 0.00007 -0.00002 0.00005 1.08236 D1 0.00035 0.00000 -0.00002 0.00002 0.00000 0.00034 D2 3.13962 0.00000 0.00000 0.00002 0.00002 3.13964 D3 -3.13873 0.00000 -0.00002 -0.00002 -0.00004 -3.13877 D4 0.00054 0.00000 0.00000 -0.00002 -0.00002 0.00053 D5 0.00012 0.00000 0.00003 -0.00001 0.00002 0.00014 D6 -3.11456 0.00000 0.00032 0.00010 0.00041 -3.11414 D7 3.13929 0.00000 0.00002 0.00003 0.00006 3.13935 D8 0.02462 0.00000 0.00031 0.00014 0.00045 0.02507 D9 -0.00062 0.00000 -0.00001 -0.00002 -0.00003 -0.00064 D10 3.13943 0.00000 0.00001 -0.00002 -0.00001 3.13942 D11 -3.13985 0.00000 -0.00003 -0.00002 -0.00005 -3.13990 D12 0.00019 0.00000 -0.00001 -0.00002 -0.00003 0.00016 D13 0.00044 0.00000 0.00003 0.00000 0.00003 0.00047 D14 3.13992 0.00000 0.00002 0.00001 0.00002 3.13994 D15 -3.13960 0.00000 0.00001 0.00000 0.00001 -3.13959 D16 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00012 D17 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 D18 3.13910 0.00000 0.00002 -0.00003 -0.00002 3.13908 D19 -3.13949 0.00000 -0.00001 0.00001 0.00000 -3.13950 D20 -0.00041 0.00000 0.00002 -0.00003 -0.00001 -0.00043 D21 -0.00030 0.00000 -0.00001 -0.00001 -0.00002 -0.00032 D22 3.11438 0.00000 -0.00030 -0.00011 -0.00041 3.11397 D23 -3.13948 0.00000 -0.00004 0.00003 -0.00001 -3.13949 D24 -0.02480 0.00000 -0.00034 -0.00007 -0.00041 -0.02520 D25 1.52105 0.00000 -0.00311 -0.00791 -0.01102 1.51003 D26 -1.51790 0.00000 -0.00081 -0.00607 -0.00688 -1.52478 D27 -1.43107 0.00000 -0.00127 -0.00631 -0.00758 -1.43865 D28 -1.59317 0.00000 -0.00282 -0.00781 -0.01062 -1.60379 D29 1.65107 0.00000 -0.00051 -0.00597 -0.00648 1.64458 D30 1.73790 0.00000 -0.00097 -0.00621 -0.00718 1.73071 D31 -2.65192 0.00000 -0.00019 -0.00112 -0.00131 -2.65323 D32 -2.40279 0.00000 -0.00004 -0.00100 -0.00104 -2.40383 D33 0.54647 0.00000 0.00038 -0.00062 -0.00024 0.54623 D34 0.79560 0.00000 0.00053 -0.00050 0.00003 0.79563 D35 1.64586 0.00000 -0.00119 -0.00016 -0.00135 1.64452 D36 1.88897 0.00000 -0.00111 -0.00012 -0.00123 1.88774 D37 -1.89137 0.00000 0.00059 0.00239 0.00298 -1.88839 D38 -1.61557 0.00000 0.00076 0.00212 0.00288 -1.61269 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.018920 0.001800 NO RMS Displacement 0.005678 0.001200 NO Predicted change in Energy=-4.028029D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 05:26:59 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817353 -0.191904 0.189858 2 6 0 0.111717 0.038354 1.380687 3 6 0 0.201685 1.302779 1.992795 4 6 0 0.997534 2.295671 1.390833 5 6 0 1.675158 1.993735 0.199900 6 7 0 1.588035 0.769448 -0.393851 7 1 0 -0.335386 1.509420 2.913841 8 1 0 0.770164 -1.152719 -0.311897 9 1 0 -0.491674 -0.754411 1.810506 10 1 0 1.093040 3.283850 1.828710 11 1 0 2.295792 2.733979 -0.294090 12 47 0 2.654587 0.359987 -2.330676 13 47 0 3.210992 0.113216 -4.951484 14 47 0 5.153457 -0.740079 -3.184294 15 47 0 7.002625 -2.078060 -1.629885 16 47 0 7.941442 -0.927408 -3.911457 17 47 0 9.637829 0.935935 -5.228863 18 47 0 9.334375 -1.471269 -6.327035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403216 0.000000 3 C 2.421509 1.407671 0.000000 4 C 2.768183 2.424924 1.407683 0.000000 5 C 2.347967 2.768053 2.421366 1.403089 0.000000 6 N 1.363402 2.421363 2.811136 2.421393 1.363455 7 H 3.412242 2.171289 1.086035 2.171272 3.412085 8 H 1.084965 2.171877 3.415295 3.852581 3.313777 9 H 2.157884 1.085035 2.178533 3.420069 3.852469 10 H 3.852623 3.420082 2.178550 1.085060 2.157841 11 H 3.313726 3.852461 3.415181 2.171763 1.084977 12 Ag 3.167508 4.510416 5.059446 4.510247 3.167370 13 Ag 5.679437 7.050355 7.661201 7.063108 5.694901 14 Ag 5.521521 6.845739 7.449534 6.886164 5.570016 15 Ag 6.717637 7.812002 8.414670 8.019687 6.950507 16 Ag 8.253144 9.499688 9.986879 9.312377 8.043796 17 Ag 10.413229 11.629213 11.888134 10.969227 9.695078 18 Ag 10.800293 12.113850 12.661790 11.969053 10.642873 6 7 8 9 10 6 N 0.000000 7 H 3.897170 0.000000 8 H 2.090539 4.326039 0.000000 9 H 3.392127 2.523234 2.501095 0.000000 10 H 3.392199 2.523194 4.936556 4.338110 0.000000 11 H 2.090515 4.325906 4.175437 4.936411 2.501050 12 Ag 2.248663 6.145413 3.148777 5.318856 5.318637 13 Ag 4.882279 8.740110 5.393143 7.758029 7.778796 14 Ag 4.772575 8.507344 5.256823 7.537621 7.603236 15 Ag 6.241304 9.346758 6.437152 8.351818 8.696848 16 Ag 7.457791 11.001305 8.027130 10.192558 9.878503 17 Ag 9.391711 12.887883 10.352512 12.450574 11.328524 18 Ag 10.011457 13.703378 10.470390 12.778290 12.531837 11 12 13 14 15 11 H 0.000000 12 Ag 3.148374 0.000000 13 Ag 5.421929 2.690560 0.000000 14 Ag 5.346831 2.860622 2.761203 0.000000 15 Ag 6.862532 5.033946 5.496470 2.761486 0.000000 16 Ag 7.639664 5.666311 4.953959 2.887338 2.722305 17 Ag 9.027206 7.582668 6.485216 5.205658 5.383410 18 Ag 10.179498 7.996495 6.472909 5.281244 5.279059 16 17 18 16 Ag 0.000000 17 Ag 2.843472 0.000000 18 Ag 2.840962 2.663212 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2129199 0.0500571 0.0458313 Leave Link 202 at Fri Jul 18 05:27:10 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.4345243264 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 05:27:21 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 226 226 226 226. Leave Link 302 at Fri Jul 18 05:27:37 2008, MaxMem= 1009254400 cpu: 17.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 05:27:47 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Fri Jul 18 05:27:58 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67523081489 DIIS: error= 4.56D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67523081489 IErMin= 1 ErrMin= 4.56D-04 ErrMax= 4.56D-04 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 1.19D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.56D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.08D-05 MaxDP=1.31D-03 OVMax= 2.05D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67526574006 Delta-E= -0.000034925175 Rises=F Damp=F DIIS: error= 6.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67526574006 IErMin= 2 ErrMin= 6.85D-05 ErrMax= 6.85D-05 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.975D-01 0.110D+01 Coeff: -0.975D-01 0.110D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.40D-06 MaxDP=1.49D-04 DE=-3.49D-05 OVMax= 2.86D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67526626181 Delta-E= -0.000000521749 Rises=F Damp=F DIIS: error= 7.40D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67526626181 IErMin= 3 ErrMin= 7.40D-06 ErrMax= 7.40D-06 EMaxC= 1.00D-01 BMatC= 9.24D-09 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.211D+00 0.810D+00 Coeff: -0.217D-01 0.211D+00 0.810D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=5.90D-05 DE=-5.22D-07 OVMax= 9.67D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.67526626579 Delta-E= -0.000000003979 Rises=F Damp=F DIIS: error= 7.59D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67526626579 IErMin= 3 ErrMin= 7.40D-06 ErrMax= 7.59D-06 EMaxC= 1.00D-01 BMatC= 9.67D-09 BMatP= 9.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-02 0.496D-01 0.505D+00 0.452D+00 Coeff: -0.622D-02 0.496D-01 0.505D+00 0.452D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.75D-07 MaxDP=2.85D-05 DE=-3.98D-09 OVMax= 4.49D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.67526627888 Delta-E= -0.000000013087 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67526627888 IErMin= 5 ErrMin= 1.36D-06 ErrMax= 1.36D-06 EMaxC= 1.00D-01 BMatC= 3.56D-10 BMatP= 9.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-03-0.346D-02 0.135D+00 0.192D+00 0.677D+00 Coeff: -0.304D-03-0.346D-02 0.135D+00 0.192D+00 0.677D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=8.18D-06 DE=-1.31D-08 OVMax= 9.48D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.67526627908 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67526627908 IErMin= 6 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 3.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-03-0.996D-02 0.174D-01 0.687D-01 0.463D+00 0.460D+00 Coeff: 0.706D-03-0.996D-02 0.174D-01 0.687D-01 0.463D+00 0.460D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.65D-08 MaxDP=3.96D-06 DE=-2.06D-10 OVMax= 4.52D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.67526627929 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67526627929 IErMin= 7 ErrMin= 2.88D-07 ErrMax= 2.88D-07 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-03-0.561D-02-0.188D-02 0.266D-01 0.213D+00 0.266D+00 Coeff-Com: 0.501D+00 Coeff: 0.442D-03-0.561D-02-0.188D-02 0.266D-01 0.213D+00 0.266D+00 Coeff: 0.501D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=8.76D-07 DE=-2.06D-10 OVMax= 1.14D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67526627932 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 9.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67526627932 IErMin= 8 ErrMin= 9.05D-08 ErrMax= 9.05D-08 EMaxC= 1.00D-01 BMatC= 6.40D-13 BMatP= 1.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-03-0.225D-02-0.216D-02 0.944D-02 0.790D-01 0.106D+00 Coeff-Com: 0.267D+00 0.542D+00 Coeff: 0.183D-03-0.225D-02-0.216D-02 0.944D-02 0.790D-01 0.106D+00 Coeff: 0.267D+00 0.542D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.33D-09 MaxDP=2.28D-07 DE=-2.96D-11 OVMax= 4.70D-07 SCF Done: E(RB+HF-LYP) = -1268.67526628 A.U. after 8 cycles Convg = 0.6333D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246964986038D+02 PE=-6.072973092410D+03 EE= 2.518166803201D+03 Leave Link 502 at Fri Jul 18 05:29:34 2008, MaxMem= 1009254400 cpu: 337.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17089. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 05:29:52 2008, MaxMem= 1009254400 cpu: 29.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 05:30:03 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 05:30:58 2008, MaxMem= 1009254400 cpu: 176.6 (Enter /share/apps//g03/l716.exe) Dipole = 9.69387993D+00 1.43177479D-01-5.01291073D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004035 -0.000003941 -0.000002938 2 6 -0.000000355 -0.000007704 0.000002089 3 6 0.000002928 -0.000004218 0.000004482 4 6 0.000002129 -0.000005832 0.000006561 5 6 0.000001946 -0.000002932 0.000005265 6 7 -0.000000619 0.000011659 0.000001604 7 1 0.000003205 -0.000008378 0.000003167 8 1 -0.000002490 -0.000000082 -0.000003080 9 1 0.000001190 -0.000002890 -0.000002404 10 1 0.000004067 -0.000006574 0.000007470 11 1 -0.000000369 -0.000002258 0.000007096 12 47 -0.000001192 -0.000004343 0.000000736 13 47 -0.000002232 0.000013450 0.000000332 14 47 -0.000004379 0.000007714 -0.000007794 15 47 -0.000001557 -0.000003555 -0.000006315 16 47 0.000001163 0.000003347 -0.000008141 17 47 -0.000003024 0.000005022 -0.000002300 18 47 -0.000004446 0.000011515 -0.000005830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013450 RMS 0.000005110 Leave Link 716 at Fri Jul 18 05:31:09 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006673 RMS 0.000001874 Search for a local minimum. Step number 56 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 51 50 53 52 54 56 55 Trust test=-1.55D+00 RLast= 2.15D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00019 0.00025 0.00083 0.00189 0.00410 Eigenvalues --- 0.00610 0.00801 0.01468 0.01786 0.01970 Eigenvalues --- 0.01980 0.02011 0.02031 0.02063 0.02106 Eigenvalues --- 0.02112 0.02254 0.02950 0.04362 0.05509 Eigenvalues --- 0.06359 0.06944 0.08075 0.08839 0.10031 Eigenvalues --- 0.12020 0.15997 0.16001 0.16008 0.16064 Eigenvalues --- 0.16135 0.18498 0.22017 0.22027 0.22554 Eigenvalues --- 0.23656 0.35405 0.35547 0.35664 0.35829 Eigenvalues --- 0.37394 0.39959 0.41808 0.42464 0.44493 Eigenvalues --- 0.47159 0.51125 0.559271000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.96749. Iteration 1 RMS(Cart)= 0.00598130 RMS(Int)= 0.00001109 Iteration 2 RMS(Cart)= 0.00001319 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65169 0.00000 0.00001 -0.00002 -0.00001 2.65169 R2 2.57646 0.00000 -0.00002 0.00003 0.00000 2.57646 R3 2.05029 0.00000 0.00000 0.00000 0.00000 2.05029 R4 2.66011 0.00000 -0.00001 0.00001 0.00001 2.66012 R5 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R6 2.66013 0.00000 0.00001 -0.00001 0.00000 2.66013 R7 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R8 2.65145 0.00000 -0.00001 0.00001 0.00001 2.65146 R9 2.05047 0.00000 0.00000 0.00000 0.00000 2.05046 R10 2.57656 0.00000 0.00001 -0.00002 -0.00001 2.57655 R11 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R12 4.24936 0.00000 0.00003 0.00000 0.00003 4.24939 R13 5.08442 0.00000 -0.00004 -0.00003 -0.00007 5.08435 R14 5.40579 0.00000 0.00010 0.00005 0.00016 5.40595 R15 9.51278 0.00000 -0.00036 -0.00060 -0.00096 9.51182 R16 5.21792 0.00000 0.00001 -0.00006 -0.00005 5.21787 R17 5.21845 0.00000 0.00000 0.00007 0.00007 5.21852 R18 5.14441 0.00000 0.00002 0.00005 0.00007 5.14448 R19 10.17317 0.00000 0.00129 0.00023 0.00152 10.17469 R20 5.37338 0.00000 0.00010 -0.00001 0.00010 5.37348 R21 5.03274 0.00000 0.00013 -0.00018 -0.00005 5.03270 A1 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A2 2.11287 0.00000 -0.00002 0.00002 0.00000 2.11286 A3 2.03871 0.00000 0.00002 -0.00001 0.00000 2.03871 A4 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A5 2.08970 0.00000 0.00000 0.00001 0.00000 2.08971 A6 2.11715 0.00000 0.00000 -0.00001 -0.00001 2.11714 A7 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A8 2.10375 0.00000 0.00000 -0.00001 0.00000 2.10375 A9 2.10370 0.00000 0.00000 0.00001 0.00001 2.10371 A10 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A11 2.11713 0.00000 0.00000 0.00001 0.00000 2.11713 A12 2.08979 0.00000 0.00000 0.00000 0.00000 2.08978 A13 2.13175 0.00000 0.00000 0.00000 0.00000 2.13176 A14 2.11285 0.00000 0.00001 -0.00001 0.00000 2.11285 A15 2.03858 0.00000 -0.00001 0.00000 0.00000 2.03857 A16 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A17 2.10420 -0.00001 0.00021 -0.00015 0.00006 2.10426 A18 2.10399 0.00000 -0.00020 0.00015 -0.00005 2.10393 A19 2.83637 0.00000 0.00027 -0.00005 0.00022 2.83659 A20 2.40591 0.00000 -0.00016 0.00005 -0.00012 2.40579 A21 1.95839 0.00000 -0.00017 -0.00011 -0.00028 1.95811 A22 1.48325 0.00000 0.00008 0.00012 0.00020 1.48345 A23 2.94663 0.00000 0.00006 0.00005 0.00011 2.94675 A24 1.54728 0.00001 0.00006 0.00014 0.00020 1.54748 A25 1.62941 0.00000 -0.00057 0.00013 -0.00044 1.62897 A26 1.10893 0.00001 0.00000 -0.00001 -0.00001 1.10892 A27 1.24529 0.00000 -0.00064 -0.00004 -0.00068 1.24462 A28 1.28058 0.00000 -0.00054 -0.00008 -0.00062 1.27996 A29 1.08236 -0.00001 -0.00005 0.00001 -0.00003 1.08233 D1 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D2 3.13964 0.00000 -0.00002 0.00000 -0.00002 3.13961 D3 -3.13877 0.00000 0.00004 0.00000 0.00003 -3.13874 D4 0.00053 0.00000 0.00001 0.00000 0.00001 0.00054 D5 0.00014 0.00000 -0.00002 0.00000 -0.00002 0.00012 D6 -3.11414 0.00000 -0.00040 0.00004 -0.00036 -3.11450 D7 3.13935 0.00000 -0.00006 0.00000 -0.00005 3.13930 D8 0.02507 0.00000 -0.00043 0.00004 -0.00039 0.02468 D9 -0.00064 0.00000 0.00002 0.00000 0.00002 -0.00062 D10 3.13942 0.00000 0.00001 0.00000 0.00000 3.13943 D11 -3.13990 0.00000 0.00005 0.00000 0.00005 -3.13985 D12 0.00016 0.00000 0.00003 0.00000 0.00003 0.00019 D13 0.00047 0.00000 -0.00003 0.00000 -0.00003 0.00045 D14 3.13994 0.00000 -0.00002 0.00000 -0.00002 3.13992 D15 -3.13959 0.00000 -0.00001 0.00000 -0.00001 -3.13960 D16 -0.00012 0.00000 -0.00001 0.00000 0.00000 -0.00012 D17 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D18 3.13908 0.00000 0.00002 0.00001 0.00003 3.13910 D19 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13949 D20 -0.00043 0.00000 0.00001 0.00001 0.00002 -0.00041 D21 -0.00032 0.00000 0.00002 0.00000 0.00001 -0.00031 D22 3.11397 0.00000 0.00040 -0.00005 0.00035 3.11432 D23 -3.13949 0.00000 0.00001 -0.00001 0.00000 -3.13949 D24 -0.02520 0.00000 0.00039 -0.00005 0.00034 -0.02486 D25 1.51003 0.00000 0.01066 0.00003 0.01070 1.52072 D26 -1.52478 0.00000 0.00666 0.00067 0.00733 -1.51745 D27 -1.43865 0.00000 0.00734 0.00061 0.00795 -1.43070 D28 -1.60379 0.00000 0.01028 0.00007 0.01035 -1.59344 D29 1.64458 0.00000 0.00627 0.00071 0.00698 1.65157 D30 1.73071 0.00000 0.00695 0.00065 0.00761 1.73832 D31 -2.65323 0.00000 0.00127 -0.00020 0.00107 -2.65216 D32 -2.40383 0.00000 0.00100 -0.00028 0.00073 -2.40310 D33 0.54623 0.00000 0.00023 -0.00002 0.00021 0.54644 D34 0.79563 0.00000 -0.00003 -0.00009 -0.00013 0.79550 D35 1.64452 0.00000 0.00130 0.00150 0.00281 1.64732 D36 1.88774 0.00000 0.00119 0.00143 0.00262 1.89036 D37 -1.88839 0.00000 -0.00288 -0.00024 -0.00313 -1.89151 D38 -1.61269 0.00000 -0.00278 -0.00021 -0.00300 -1.61569 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.019872 0.001800 NO RMS Displacement 0.005984 0.001200 NO Predicted change in Energy=-4.241092D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 05:31:20 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822143 -0.192590 0.191555 2 6 0 0.117246 0.036197 1.383102 3 6 0 0.202803 1.301745 1.993524 4 6 0 0.993619 2.297211 1.389188 5 6 0 1.670809 1.996627 0.197664 6 7 0 1.587973 0.771249 -0.394439 7 1 0 -0.333814 1.507279 2.915082 8 1 0 0.778227 -1.154204 -0.308962 9 1 0 -0.482236 -0.758538 1.814751 10 1 0 1.085606 3.286329 1.825694 11 1 0 2.287646 2.738839 -0.298126 12 47 0 2.654081 0.363742 -2.331940 13 47 0 3.211916 0.123731 -4.953032 14 47 0 5.151109 -0.739504 -3.187118 15 47 0 6.995167 -2.086546 -1.634403 16 47 0 7.939592 -0.931137 -3.911296 17 47 0 9.639255 0.933098 -5.223316 18 47 0 9.337581 -1.473006 -6.324327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403213 0.000000 3 C 2.421510 1.407675 0.000000 4 C 2.768183 2.424923 1.407681 0.000000 5 C 2.347966 2.768052 2.421367 1.403092 0.000000 6 N 1.363404 2.421362 2.811137 2.421393 1.363451 7 H 3.412241 2.171290 1.086034 2.171272 3.412087 8 H 1.084964 2.171873 3.415295 3.852580 3.313776 9 H 2.157884 1.085035 2.178533 3.420066 3.852467 10 H 3.852622 3.420082 2.178550 1.085059 2.157840 11 H 3.313723 3.852459 3.415182 2.171766 1.084976 12 Ag 3.167575 4.510472 5.059472 4.510237 3.167339 13 Ag 5.681359 7.052038 7.661404 7.061771 5.693190 14 Ag 5.518560 6.843128 7.449261 6.888320 5.572760 15 Ag 6.710248 7.804945 8.413001 8.023591 6.955398 16 Ag 8.248449 9.495024 9.985518 9.314714 8.046924 17 Ag 10.408144 11.624020 11.885508 10.969642 9.696094 18 Ag 10.798559 12.111843 12.662151 11.972241 10.646789 6 7 8 9 10 6 N 0.000000 7 H 3.897170 0.000000 8 H 2.090542 4.326036 0.000000 9 H 3.392128 2.523229 2.501094 0.000000 10 H 3.392195 2.523200 4.936554 4.338109 0.000000 11 H 2.090509 4.325910 4.175434 4.936409 2.501051 12 Ag 2.248680 6.145441 3.148877 5.318932 5.318605 13 Ag 4.882339 8.740344 5.396605 7.760672 7.776525 14 Ag 4.772565 8.507013 5.251463 7.533501 7.606835 15 Ag 6.240373 9.344911 6.424672 8.340972 8.704193 16 Ag 7.457175 10.999752 8.019459 10.185508 9.883177 17 Ag 9.389749 12.885081 10.345314 12.443496 11.330982 18 Ag 10.012825 13.703454 10.466556 12.774343 12.536714 11 12 13 14 15 11 H 0.000000 12 Ag 3.148295 0.000000 13 Ag 5.418599 2.690521 0.000000 14 Ag 5.352063 2.860705 2.761176 0.000000 15 Ag 6.872462 5.033438 5.496509 2.761520 0.000000 16 Ag 7.646451 5.666365 4.954682 2.887350 2.722342 17 Ag 9.031299 7.581350 6.483734 5.204532 5.384213 18 Ag 10.186085 7.998872 6.477174 5.282674 5.278136 16 17 18 16 Ag 0.000000 17 Ag 2.843523 0.000000 18 Ag 2.840901 2.663188 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2128821 0.0500571 0.0458320 Leave Link 202 at Fri Jul 18 05:31:31 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.4352073904 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 05:31:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 225 225 225 225. Leave Link 302 at Fri Jul 18 05:31:57 2008, MaxMem= 1009254400 cpu: 18.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 05:32:08 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Fri Jul 18 05:32:19 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67522628596 DIIS: error= 4.86D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67522628596 IErMin= 1 ErrMin= 4.86D-04 ErrMax= 4.86D-04 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 1.35D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.86D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.27D-05 MaxDP=1.40D-03 OVMax= 2.17D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.67526573841 Delta-E= -0.000039452450 Rises=F Damp=F DIIS: error= 7.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67526573841 IErMin= 2 ErrMin= 7.29D-05 ErrMax= 7.29D-05 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 1.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-01 0.110D+01 Coeff: -0.970D-01 0.110D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.71D-06 MaxDP=1.57D-04 DE=-3.95D-05 OVMax= 3.04D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.67526631893 Delta-E= -0.000000580523 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67526631893 IErMin= 3 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-01 0.267D+00 0.759D+00 Coeff: -0.266D-01 0.267D+00 0.759D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=5.19D-05 DE=-5.81D-07 OVMax= 8.91D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.67526632253 Delta-E= -0.000000003596 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67526632253 IErMin= 3 ErrMin= 1.11D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 1.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-02 0.547D-01 0.504D+00 0.448D+00 Coeff: -0.670D-02 0.547D-01 0.504D+00 0.448D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.69D-07 MaxDP=3.06D-05 DE=-3.60D-09 OVMax= 5.10D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.67526634375 Delta-E= -0.000000021220 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67526634375 IErMin= 5 ErrMin= 2.22D-06 ErrMax= 2.22D-06 EMaxC= 1.00D-01 BMatC= 6.57D-10 BMatP= 1.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-02 0.253D-02 0.181D+00 0.217D+00 0.601D+00 Coeff: -0.100D-02 0.253D-02 0.181D+00 0.217D+00 0.601D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=1.08D-05 DE=-2.12D-08 OVMax= 1.19D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.67526634424 Delta-E= -0.000000000492 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67526634424 IErMin= 6 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 2.63D-10 BMatP= 6.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.713D-03-0.101D-01 0.169D-01 0.549D-01 0.412D+00 0.526D+00 Coeff: 0.713D-03-0.101D-01 0.169D-01 0.549D-01 0.412D+00 0.526D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.87D-08 MaxDP=4.08D-06 DE=-4.92D-10 OVMax= 4.99D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.67526634452 Delta-E= -0.000000000283 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67526634452 IErMin= 7 ErrMin= 3.25D-07 ErrMax= 3.25D-07 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 2.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-03-0.615D-02-0.131D-02 0.204D-01 0.206D+00 0.305D+00 Coeff-Com: 0.476D+00 Coeff: 0.481D-03-0.615D-02-0.131D-02 0.204D-01 0.206D+00 0.305D+00 Coeff: 0.476D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=9.70D-07 DE=-2.83D-10 OVMax= 1.83D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.67526634453 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67526634453 IErMin= 8 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 1.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-03-0.257D-02-0.223D-02 0.686D-02 0.801D-01 0.124D+00 Coeff-Com: 0.262D+00 0.532D+00 Coeff: 0.209D-03-0.257D-02-0.223D-02 0.686D-02 0.801D-01 0.124D+00 Coeff: 0.262D+00 0.532D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.22D-09 MaxDP=2.79D-07 DE=-1.09D-11 OVMax= 5.61D-07 SCF Done: E(RB+HF-LYP) = -1268.67526634 A.U. after 8 cycles Convg = 0.7219D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246964998705D+02 PE=-6.072974289209D+03 EE= 2.518167315603D+03 Leave Link 502 at Fri Jul 18 05:33:55 2008, MaxMem= 1009254400 cpu: 337.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 05:34:13 2008, MaxMem= 1009254400 cpu: 29.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 05:34:24 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 05:35:19 2008, MaxMem= 1009254400 cpu: 178.3 (Enter /share/apps//g03/l716.exe) Dipole = 9.69481206D+00 1.42271821D-01-5.01124004D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002477 -0.000001414 -0.000004718 2 6 -0.000000647 -0.000006109 0.000002530 3 6 0.000002408 -0.000004977 0.000003901 4 6 0.000002321 -0.000005509 0.000006073 5 6 0.000002509 -0.000002495 0.000005503 6 7 -0.000001852 0.000004407 0.000002233 7 1 0.000003085 -0.000007975 0.000003597 8 1 -0.000001874 -0.000000407 -0.000002525 9 1 0.000001167 -0.000003505 -0.000001898 10 1 0.000003825 -0.000006293 0.000007577 11 1 0.000000611 -0.000002205 0.000006786 12 47 0.000003963 0.000000739 0.000001684 13 47 -0.000003272 0.000010813 -0.000002649 14 47 -0.000006078 0.000006368 -0.000002839 15 47 -0.000001311 -0.000001892 -0.000008329 16 47 -0.000000530 0.000004186 -0.000007997 17 47 -0.000001973 0.000007659 -0.000001151 18 47 -0.000004829 0.000008609 -0.000007780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010813 RMS 0.000004630 Leave Link 716 at Fri Jul 18 05:35:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003928 RMS 0.000001098 Search for a local minimum. Step number 57 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 51 50 53 52 54 56 55 57 Trust test= 6.11D-02 RLast= 2.40D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00018 0.00026 0.00084 0.00193 0.00420 Eigenvalues --- 0.00611 0.00887 0.01428 0.01772 0.01883 Eigenvalues --- 0.01979 0.02012 0.02029 0.02060 0.02102 Eigenvalues --- 0.02111 0.02248 0.02921 0.04320 0.05411 Eigenvalues --- 0.06407 0.06797 0.08010 0.08857 0.10021 Eigenvalues --- 0.10787 0.16000 0.16001 0.16031 0.16049 Eigenvalues --- 0.16152 0.18330 0.22010 0.22026 0.22684 Eigenvalues --- 0.23662 0.35405 0.35547 0.35661 0.35829 Eigenvalues --- 0.37021 0.38224 0.41807 0.42368 0.44039 Eigenvalues --- 0.47191 0.50944 0.558241000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.18058. Iteration 1 RMS(Cart)= 0.00045394 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R2 2.57646 0.00000 -0.00001 0.00000 0.00000 2.57646 R3 2.05029 0.00000 0.00000 0.00000 0.00000 2.05029 R4 2.66012 0.00000 0.00000 0.00000 0.00000 2.66012 R5 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R6 2.66013 0.00000 0.00000 0.00000 0.00000 2.66013 R7 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R8 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R9 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R10 2.57655 0.00000 0.00000 -0.00001 0.00000 2.57655 R11 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R12 4.24939 0.00000 0.00000 0.00000 0.00000 4.24939 R13 5.08435 0.00000 0.00001 0.00003 0.00003 5.08438 R14 5.40595 0.00000 -0.00001 -0.00010 -0.00011 5.40584 R15 9.51182 0.00000 0.00011 0.00025 0.00036 9.51217 R16 5.21787 0.00000 0.00001 0.00000 0.00001 5.21788 R17 5.21852 0.00000 -0.00001 0.00000 -0.00001 5.21851 R18 5.14448 0.00000 -0.00001 0.00001 0.00000 5.14448 R19 10.17469 0.00000 -0.00003 -0.00008 -0.00011 10.17458 R20 5.37348 0.00000 0.00000 -0.00002 -0.00001 5.37347 R21 5.03270 0.00000 0.00003 -0.00003 0.00000 5.03270 A1 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A2 2.11286 0.00000 0.00000 0.00000 0.00000 2.11286 A3 2.03871 0.00000 0.00000 0.00000 0.00000 2.03871 A4 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A5 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A6 2.11714 0.00000 0.00000 0.00000 0.00000 2.11714 A7 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A8 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A9 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A10 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A11 2.11713 0.00000 0.00000 0.00001 0.00000 2.11713 A12 2.08978 0.00000 0.00000 0.00000 0.00000 2.08978 A13 2.13176 0.00000 0.00000 0.00000 0.00000 2.13176 A14 2.11285 0.00000 0.00000 0.00000 0.00000 2.11285 A15 2.03857 0.00000 0.00000 0.00000 0.00000 2.03857 A16 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A17 2.10426 0.00000 0.00003 -0.00004 -0.00001 2.10425 A18 2.10393 0.00000 -0.00003 0.00004 0.00001 2.10394 A19 2.83659 0.00000 0.00001 -0.00004 -0.00003 2.83656 A20 2.40579 0.00000 -0.00001 0.00003 0.00002 2.40581 A21 1.95811 0.00000 0.00002 0.00009 0.00011 1.95822 A22 1.48345 0.00000 -0.00002 -0.00006 -0.00008 1.48337 A23 2.94675 0.00000 -0.00001 -0.00010 -0.00011 2.94664 A24 1.54748 0.00000 -0.00002 -0.00007 -0.00009 1.54739 A25 1.62897 0.00000 -0.00003 -0.00003 -0.00006 1.62892 A26 1.10892 0.00000 0.00000 0.00002 0.00002 1.10894 A27 1.24462 0.00000 0.00000 0.00005 0.00005 1.24467 A28 1.27996 0.00000 0.00001 0.00002 0.00003 1.28000 A29 1.08233 0.00000 0.00000 0.00000 0.00000 1.08233 D1 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.13961 0.00000 0.00000 0.00000 0.00000 3.13962 D3 -3.13874 0.00000 0.00000 0.00000 0.00000 -3.13873 D4 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D5 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D6 -3.11450 0.00000 -0.00001 0.00000 -0.00001 -3.11451 D7 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D8 0.02468 0.00000 -0.00001 0.00000 -0.00001 0.02467 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D10 3.13943 0.00000 0.00000 0.00000 0.00000 3.13942 D11 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D12 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D13 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D14 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D15 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D16 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D17 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D18 3.13910 0.00000 0.00000 0.00000 -0.00001 3.13910 D19 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D20 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D21 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D22 3.11432 0.00000 0.00001 -0.00001 0.00000 3.11432 D23 -3.13949 0.00000 0.00000 0.00000 0.00001 -3.13949 D24 -0.02486 0.00000 0.00001 0.00000 0.00001 -0.02485 D25 1.52072 0.00000 0.00006 -0.00076 -0.00070 1.52003 D26 -1.51745 0.00000 -0.00008 -0.00040 -0.00048 -1.51793 D27 -1.43070 0.00000 -0.00007 -0.00044 -0.00051 -1.43121 D28 -1.59344 0.00000 0.00005 -0.00075 -0.00070 -1.59415 D29 1.65157 0.00000 -0.00009 -0.00039 -0.00048 1.65108 D30 1.73832 0.00000 -0.00008 -0.00043 -0.00051 1.73781 D31 -2.65216 0.00000 0.00004 0.00000 0.00005 -2.65211 D32 -2.40310 0.00000 0.00006 0.00002 0.00008 -2.40302 D33 0.54644 0.00000 0.00001 0.00011 0.00011 0.54655 D34 0.79550 0.00000 0.00002 0.00012 0.00014 0.79564 D35 1.64732 0.00000 -0.00026 -0.00060 -0.00086 1.64646 D36 1.89036 0.00000 -0.00025 -0.00059 -0.00084 1.88951 D37 -1.89151 0.00000 0.00003 0.00012 0.00015 -1.89136 D38 -1.61569 0.00000 0.00002 0.00010 0.00013 -1.61556 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001708 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-6.838087D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4032 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3634 -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) 1.4031 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0851 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3635 -DE/DX = 0.0 ! ! R11 R(5,11) 1.085 -DE/DX = 0.0 ! ! R12 R(6,12) 2.2487 -DE/DX = 0.0 ! ! R13 R(12,13) 2.6905 -DE/DX = 0.0 ! ! R14 R(12,14) 2.8607 -DE/DX = 0.0 ! ! R15 R(12,15) 5.0334 -DE/DX = 0.0 ! ! R16 R(13,14) 2.7612 -DE/DX = 0.0 ! ! R17 R(14,15) 2.7615 -DE/DX = 0.0 ! ! R18 R(15,16) 2.7223 -DE/DX = 0.0 ! ! R19 R(15,17) 5.3842 -DE/DX = 0.0 ! ! R20 R(16,17) 2.8435 -DE/DX = 0.0 ! ! R21 R(17,18) 2.6632 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1323 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.0582 -DE/DX = 0.0 ! ! A3 A(6,1,8) 116.8093 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.9652 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7314 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.3033 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.9303 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.5359 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.5337 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9616 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.3026 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.7357 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1406 -DE/DX = 0.0 ! ! A14 A(4,5,11) 121.0576 -DE/DX = 0.0 ! ! A15 A(6,5,11) 116.8017 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.8699 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.5653 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.5465 -DE/DX = 0.0 ! ! A19 A(6,12,13) 162.5247 -DE/DX = 0.0 ! ! A20 A(6,12,14) 137.8416 -DE/DX = 0.0 ! ! A21 A(6,12,15) 112.1917 -DE/DX = 0.0 ! ! A22 A(13,12,15) 84.9954 -DE/DX = 0.0 ! ! A23 A(13,14,15) 168.8361 -DE/DX = 0.0 ! ! A24 A(12,15,16) 88.664 -DE/DX = 0.0 ! ! A25 A(12,15,17) 93.3334 -DE/DX = 0.0 ! ! A26 A(14,15,16) 63.5362 -DE/DX = 0.0 ! ! A27 A(14,15,17) 71.3113 -DE/DX = 0.0 ! ! A28 A(15,17,18) 73.3364 -DE/DX = 0.0 ! ! A29 A(16,17,18) 62.0128 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0196 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8866 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8363 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0307 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.007 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -178.4477 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.8687 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) 1.414 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0354 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 179.8758 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9002 -DE/DX = 0.0 ! ! D12 D(9,2,3,7) 0.011 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0255 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 179.9043 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) -179.8857 -DE/DX = 0.0 ! ! D16 D(7,3,4,10) -0.0069 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0011 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 179.8574 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -179.8796 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0234 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0175 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 178.4374 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -179.8796 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -1.4246 -DE/DX = 0.0 ! ! D25 D(1,6,12,13) 87.1311 -DE/DX = 0.0 ! ! D26 D(1,6,12,14) -86.9436 -DE/DX = 0.0 ! ! D27 D(1,6,12,15) -81.9731 -DE/DX = 0.0 ! ! D28 D(5,6,12,13) -91.2975 -DE/DX = 0.0 ! ! D29 D(5,6,12,14) 94.6278 -DE/DX = 0.0 ! ! D30 D(5,6,12,15) 99.5983 -DE/DX = 0.0 ! ! D31 D(6,12,15,16) -151.9577 -DE/DX = 0.0 ! ! D32 D(6,12,15,17) -137.6875 -DE/DX = 0.0 ! ! D33 D(13,12,15,16) 31.3088 -DE/DX = 0.0 ! ! D34 D(13,12,15,17) 45.579 -DE/DX = 0.0 ! ! D35 D(13,14,15,16) 94.3847 -DE/DX = 0.0 ! ! D36 D(13,14,15,17) 108.3095 -DE/DX = 0.0 ! ! D37 D(12,15,17,18) -108.3757 -DE/DX = 0.0 ! ! D38 D(14,15,17,18) -92.5721 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 17 0.768 Angstoms. Leave Link 103 at Fri Jul 18 05:35:41 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822143 -0.192590 0.191555 2 6 0 0.117246 0.036197 1.383102 3 6 0 0.202803 1.301745 1.993524 4 6 0 0.993619 2.297211 1.389188 5 6 0 1.670809 1.996627 0.197664 6 7 0 1.587973 0.771249 -0.394439 7 1 0 -0.333814 1.507279 2.915082 8 1 0 0.778227 -1.154204 -0.308962 9 1 0 -0.482236 -0.758538 1.814751 10 1 0 1.085606 3.286329 1.825694 11 1 0 2.287646 2.738839 -0.298126 12 47 0 2.654081 0.363742 -2.331940 13 47 0 3.211916 0.123731 -4.953032 14 47 0 5.151109 -0.739504 -3.187118 15 47 0 6.995167 -2.086546 -1.634403 16 47 0 7.939592 -0.931137 -3.911296 17 47 0 9.639255 0.933098 -5.223316 18 47 0 9.337581 -1.473006 -6.324327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403213 0.000000 3 C 2.421510 1.407675 0.000000 4 C 2.768183 2.424923 1.407681 0.000000 5 C 2.347966 2.768052 2.421367 1.403092 0.000000 6 N 1.363404 2.421362 2.811137 2.421393 1.363451 7 H 3.412241 2.171290 1.086034 2.171272 3.412087 8 H 1.084964 2.171873 3.415295 3.852580 3.313776 9 H 2.157884 1.085035 2.178533 3.420066 3.852467 10 H 3.852622 3.420082 2.178550 1.085059 2.157840 11 H 3.313723 3.852459 3.415182 2.171766 1.084976 12 Ag 3.167575 4.510472 5.059472 4.510237 3.167339 13 Ag 5.681359 7.052038 7.661404 7.061771 5.693190 14 Ag 5.518560 6.843128 7.449261 6.888320 5.572760 15 Ag 6.710248 7.804945 8.413001 8.023591 6.955398 16 Ag 8.248449 9.495024 9.985518 9.314714 8.046924 17 Ag 10.408144 11.624020 11.885508 10.969642 9.696094 18 Ag 10.798559 12.111843 12.662151 11.972241 10.646789 6 7 8 9 10 6 N 0.000000 7 H 3.897170 0.000000 8 H 2.090542 4.326036 0.000000 9 H 3.392128 2.523229 2.501094 0.000000 10 H 3.392195 2.523200 4.936554 4.338109 0.000000 11 H 2.090509 4.325910 4.175434 4.936409 2.501051 12 Ag 2.248680 6.145441 3.148877 5.318932 5.318605 13 Ag 4.882339 8.740344 5.396605 7.760672 7.776525 14 Ag 4.772565 8.507013 5.251463 7.533501 7.606835 15 Ag 6.240373 9.344911 6.424672 8.340972 8.704193 16 Ag 7.457175 10.999752 8.019459 10.185508 9.883177 17 Ag 9.389749 12.885081 10.345314 12.443496 11.330982 18 Ag 10.012825 13.703454 10.466556 12.774343 12.536714 11 12 13 14 15 11 H 0.000000 12 Ag 3.148295 0.000000 13 Ag 5.418599 2.690521 0.000000 14 Ag 5.352063 2.860705 2.761176 0.000000 15 Ag 6.872462 5.033438 5.496509 2.761520 0.000000 16 Ag 7.646451 5.666365 4.954682 2.887350 2.722342 17 Ag 9.031299 7.581350 6.483734 5.204532 5.384213 18 Ag 10.186085 7.998872 6.477174 5.282674 5.278136 16 17 18 16 Ag 0.000000 17 Ag 2.843523 0.000000 18 Ag 2.840901 2.663188 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2128821 0.0500571 0.0458320 Leave Link 202 at Fri Jul 18 05:35:52 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.48520 -10.35689 -10.35679 -10.33263 -10.32440 Alpha occ. eigenvalues -- -10.32433 -3.72503 -3.72460 -3.71745 -3.70774 Alpha occ. eigenvalues -- -3.70696 -3.70244 -3.70220 -2.36815 -2.36440 Alpha occ. eigenvalues -- -2.36421 -2.36288 -2.36202 -2.36151 -2.35748 Alpha occ. eigenvalues -- -2.35514 -2.35460 -2.34871 -2.34703 -2.34671 Alpha occ. eigenvalues -- -2.34538 -2.34455 -2.34381 -2.34255 -2.34199 Alpha occ. eigenvalues -- -2.34094 -2.34061 -2.33856 -2.33844 -1.07882 Alpha occ. eigenvalues -- -0.92601 -0.88979 -0.75690 -0.75073 -0.65314 Alpha occ. eigenvalues -- -0.60627 -0.58947 -0.55638 -0.53814 -0.52555 Alpha occ. eigenvalues -- -0.49342 -0.48768 -0.48270 -0.47869 -0.47269 Alpha occ. eigenvalues -- -0.47079 -0.46722 -0.46358 -0.46048 -0.45844 Alpha occ. eigenvalues -- -0.45490 -0.45228 -0.45121 -0.44834 -0.44466 Alpha occ. eigenvalues -- -0.44285 -0.44215 -0.44097 -0.43839 -0.43731 Alpha occ. eigenvalues -- -0.43603 -0.43489 -0.43438 -0.43135 -0.42938 Alpha occ. eigenvalues -- -0.42872 -0.42366 -0.42226 -0.42063 -0.41951 Alpha occ. eigenvalues -- -0.41778 -0.41612 -0.41473 -0.41274 -0.41115 Alpha occ. eigenvalues -- -0.40566 -0.39621 -0.38649 -0.37879 -0.36012 Alpha occ. eigenvalues -- -0.33204 -0.29805 Alpha virt. eigenvalues -- -0.21038 -0.19147 -0.17951 -0.16303 -0.15748 Alpha virt. eigenvalues -- -0.13633 -0.13526 -0.12706 -0.11272 -0.10749 Alpha virt. eigenvalues -- -0.10479 -0.09443 -0.07717 -0.06996 -0.06580 Alpha virt. eigenvalues -- -0.06303 -0.05920 -0.04529 -0.04106 -0.03813 Alpha virt. eigenvalues -- -0.03644 -0.03196 -0.02688 -0.02379 -0.01804 Alpha virt. eigenvalues -- -0.01233 -0.00325 0.00179 0.00256 0.00759 Alpha virt. eigenvalues -- 0.01085 0.01904 0.02225 0.02763 0.03151 Alpha virt. eigenvalues -- 0.03541 0.03977 0.04136 0.04489 0.04827 Alpha virt. eigenvalues -- 0.05185 0.06445 0.06600 0.07604 0.08557 Alpha virt. eigenvalues -- 0.09404 0.09820 0.10513 0.11740 0.13173 Alpha virt. eigenvalues -- 0.13651 0.13994 0.15971 0.16690 0.18282 Alpha virt. eigenvalues -- 0.18929 0.19709 0.21911 0.22475 0.23253 Alpha virt. eigenvalues -- 0.24507 0.26536 0.27963 0.29262 0.29511 Alpha virt. eigenvalues -- 0.30940 0.31988 0.33611 0.35318 0.35949 Alpha virt. eigenvalues -- 0.39311 0.40316 0.41118 0.41825 0.42194 Alpha virt. eigenvalues -- 0.42867 0.44944 0.45035 0.46663 0.47324 Alpha virt. eigenvalues -- 0.47768 0.48375 0.49767 0.51656 0.52816 Alpha virt. eigenvalues -- 0.53683 0.54009 0.54869 0.55494 0.56200 Alpha virt. eigenvalues -- 0.56676 0.58705 0.59188 0.59734 0.59842 Alpha virt. eigenvalues -- 0.61562 0.62238 0.64541 0.65012 0.66359 Alpha virt. eigenvalues -- 0.66857 0.67164 0.68112 0.70805 0.73084 Alpha virt. eigenvalues -- 0.74422 0.75173 0.77800 0.80910 0.85192 Alpha virt. eigenvalues -- 0.87035 0.89362 0.91904 0.95462 0.97487 Alpha virt. eigenvalues -- 0.99043 1.00024 1.01293 1.05274 1.09307 Alpha virt. eigenvalues -- 1.11119 1.14125 1.29157 1.37390 1.47773 Alpha virt. eigenvalues -- 1.50099 1.58952 1.72366 1.86842 2.33037 Alpha virt. eigenvalues -- 2.80815 Molecular Orbital Coefficients 83 84 85 86 87 O O O O O EIGENVALUES -- -0.38649 -0.37879 -0.36012 -0.33204 -0.29805 1 1 C 1S -0.00007 -0.01521 -0.00199 -0.00250 0.00109 2 2S 0.00030 0.03840 0.00473 0.00611 -0.00245 3 3S 0.00052 0.03236 0.00308 -0.00582 0.00847 4 4PX -0.30473 0.07114 0.00859 0.01288 -0.01395 5 4PY 0.11924 0.01422 0.00778 0.01734 -0.01148 6 4PZ -0.20298 -0.10721 -0.01524 -0.01812 0.00294 7 5PX -0.11534 -0.00863 -0.00157 0.00086 -0.00753 8 5PY 0.04500 -0.02552 -0.00395 -0.01068 0.00512 9 5PZ -0.07459 -0.00757 -0.00256 -0.01310 0.00949 10 2 C 1S 0.00001 0.01265 0.00202 0.00311 -0.00179 11 2S 0.00016 -0.03072 -0.00489 -0.00835 0.00556 12 3S -0.00004 -0.05168 -0.00732 -0.00475 -0.00259 13 4PX -0.27859 -0.06084 -0.00794 -0.01196 0.00772 14 4PY 0.10877 0.01995 0.00170 0.00228 -0.00160 15 4PZ -0.18594 0.11262 0.01671 0.02264 -0.01076 16 5PX -0.10519 -0.01046 -0.00259 -0.00178 0.00129 17 5PY 0.04195 0.01984 0.00384 0.00730 -0.00466 18 5PZ -0.06754 0.03233 0.00765 0.00858 -0.00422 19 3 C 1S 0.00000 -0.00164 0.00025 0.00098 -0.00101 20 2S 0.00003 0.00369 -0.00050 -0.00227 0.00265 21 3S -0.00026 -0.02014 -0.00739 -0.01732 0.01284 22 4PX -0.00053 0.02995 0.00603 0.00559 0.00545 23 4PY 0.00007 -0.01153 -0.00238 -0.00199 -0.00208 24 4PZ -0.00044 -0.03317 -0.00051 0.00133 0.00226 25 5PX 0.00083 0.01278 0.00439 0.00560 -0.00004 26 5PY 0.00287 -0.00527 -0.00076 -0.00441 -0.00012 27 5PZ -0.00019 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-0.09542 -0.01900 -0.03576 0.02498 48 3S -0.00002 -0.14991 -0.03171 -0.06354 0.05075 49 4PX -0.00021 -0.17576 -0.03363 -0.05332 0.02686 50 4PY -0.00016 0.06740 0.01274 0.02071 -0.01033 51 4PZ 0.00070 0.28488 0.04771 0.08216 -0.05578 52 5PX -0.00051 -0.10040 -0.02284 -0.04094 0.02362 53 5PY -0.00062 0.03843 0.00929 0.01576 -0.00818 54 5PZ 0.00057 0.16713 0.03371 0.06696 -0.04697 55 7 H 1S -0.00007 -0.03659 -0.00419 -0.00460 0.00156 56 2S -0.00007 -0.03129 -0.00176 0.00133 -0.00323 57 8 H 1S 0.00022 0.05570 0.00704 0.00920 -0.00426 58 2S 0.00054 0.05160 0.00724 0.00977 -0.00834 59 9 H 1S 0.00019 0.03051 0.00506 0.00769 -0.00451 60 2S -0.00005 0.04259 0.00656 0.01251 -0.00826 61 10 H 1S -0.00004 0.03053 0.00498 0.00782 -0.00453 62 2S 0.00025 0.04253 0.00703 0.01165 -0.00828 63 11 H 1S 0.00006 0.05567 0.00700 0.00947 -0.00419 64 2S -0.00057 0.05205 0.00678 0.01138 -0.00810 65 12 Ag 1S -0.00006 -0.00009 0.00019 0.00161 -0.00462 66 2S -0.00053 -0.23622 0.05902 0.19768 -0.20599 67 3S 0.00153 -0.11180 0.01637 0.03620 -0.03579 68 4PX 0.00006 -0.02283 -0.01638 -0.03533 0.01683 69 4PY 0.00018 0.00891 0.00600 0.01524 -0.00665 70 4PZ 0.00010 0.04013 0.02038 0.04753 -0.04760 71 5PX -0.00025 0.01459 0.02324 0.04274 -0.01099 72 5PY -0.00040 -0.00582 -0.00861 -0.01792 0.00382 73 5PZ -0.00011 -0.01846 -0.01717 -0.04881 0.06745 74 6PX 0.00030 -0.01184 0.00067 0.00732 0.00729 75 6PY -0.00335 0.00618 -0.00401 0.00327 -0.00356 76 6PZ 0.00144 0.01727 0.00348 0.00704 0.00152 77 7D 0 -0.00003 0.41656 0.03420 0.03355 0.03278 78 7D+1 -0.00816 -0.39820 -0.02550 -0.02115 -0.00117 79 7D-1 -0.01748 0.15090 0.01126 0.00472 0.00216 80 7D+2 -0.02569 0.09589 -0.01926 -0.02349 -0.00816 81 7D-2 -0.02942 -0.08419 0.00942 0.03410 0.00722 82 8D 0 0.00006 0.11933 0.01120 0.01431 0.00578 83 8D+1 -0.00193 -0.11726 -0.00830 -0.00999 0.00398 84 8D-1 -0.00387 0.04448 0.00336 0.00290 -0.00125 85 8D+2 -0.00568 0.02686 -0.00489 -0.00548 -0.00307 86 8D-2 -0.00662 -0.02323 0.00257 0.00870 0.00325 87 13 Ag 1S 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0.00000 0.00000 0.00000 0.00000 205 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 6PX -0.00003 0.00000 0.00000 0.00000 -0.00014 207 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 6PZ -0.00001 0.00000 0.00000 0.00000 0.00000 209 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 210 7D+1 -0.00014 0.00000 0.00000 0.00000 0.00000 211 7D-1 -0.00004 0.00000 0.00000 0.00000 0.00000 212 7D+2 0.00004 0.00000 0.00000 0.00000 0.00000 213 7D-2 -0.00029 0.00000 0.00000 0.00000 0.00000 214 8D 0 -0.00003 0.00000 0.00000 0.00000 0.00000 215 8D+1 -0.00017 0.00000 0.00000 0.00000 0.00000 216 8D-1 -0.00004 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00015 0.00000 0.00000 0.00000 0.00000 218 8D-2 -0.00007 0.00000 0.00000 0.00000 0.00000 201 202 203 204 205 201 4PY 2.00034 202 4PZ 0.00000 1.99952 203 5PX 0.00000 0.00000 0.00647 204 5PY 0.00011 0.00000 0.00000 0.01305 205 5PZ 0.00000 0.00033 0.00000 0.00000 0.01347 206 6PX 0.00000 0.00000 0.00059 0.00000 0.00000 207 6PY -0.00016 0.00000 0.00000 0.00115 0.00000 208 6PZ 0.00000 -0.00019 0.00000 0.00000 0.00175 209 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 210 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 211 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 212 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 213 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 6PX 0.00143 207 6PY 0.00000 0.00221 208 6PZ 0.00000 0.00000 0.00264 209 7D 0 0.00000 0.00000 0.00000 1.50474 210 7D+1 0.00000 0.00000 0.00000 0.00000 1.50793 211 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 212 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 213 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 214 8D 0 0.00000 0.00000 0.00000 0.17751 0.00000 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.17679 216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 7D-1 1.50559 212 7D+2 0.00000 1.50572 213 7D-2 0.00000 0.00000 1.51120 214 8D 0 0.00000 0.00000 0.00000 0.11674 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.11558 216 8D-1 0.17820 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.17719 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.17881 0.00000 0.00000 216 217 218 216 8D-1 0.11762 217 8D+2 0.00000 0.11621 218 8D-2 0.00000 0.00000 0.11795 Gross orbital populations: 1 1 1 C 1S 1.99813 2 2S 0.76077 3 3S 0.47986 4 4PX 0.78555 5 4PY 0.90981 6 4PZ 0.88441 7 5PX 0.13632 8 5PY 0.12466 9 5PZ 0.08532 10 2 C 1S 1.99818 11 2S 0.74978 12 3S 0.51737 13 4PX 0.81980 14 4PY 0.92928 15 4PZ 0.87176 16 5PX 0.18680 17 5PY 0.05578 18 5PZ 0.04103 19 3 C 1S 1.99818 20 2S 0.75774 21 3S 0.51022 22 4PX 0.79278 23 4PY 0.90430 24 4PZ 0.89494 25 5PX 0.16215 26 5PY -0.02811 27 5PZ 0.16356 28 4 C 1S 1.99818 29 2S 0.74977 30 3S 0.51720 31 4PX 0.80568 32 4PY 0.94331 33 4PZ 0.87194 34 5PX 0.11337 35 5PY 0.12829 36 5PZ 0.04193 37 5 C 1S 1.99813 38 2S 0.76073 39 3S 0.47968 40 4PX 0.82958 41 4PY 0.86636 42 4PZ 0.88391 43 5PX 0.16980 44 5PY 0.09135 45 5PZ 0.08530 46 6 N 1S 1.99872 47 2S 0.85467 48 3S 0.74904 49 4PX 0.95738 50 4PY 0.96373 51 4PZ 1.06081 52 5PX 0.30021 53 5PY -0.00974 54 5PZ 0.35598 55 7 H 1S 0.51787 56 2S 0.22024 57 8 H 1S 0.52212 58 2S 0.22558 59 9 H 1S 0.51660 60 2S 0.22939 61 10 H 1S 0.51664 62 2S 0.22967 63 11 H 1S 0.52222 64 2S 0.22695 65 12 Ag 1S 1.98529 66 2S 0.61243 67 3S 0.12274 68 4PX 1.99826 69 4PY 1.99790 70 4PZ 1.99906 71 5PX 0.06383 72 5PY 0.02703 73 5PZ 0.13603 74 6PX 0.01000 75 6PY 0.00788 76 6PZ -0.01503 77 7D 0 1.65941 78 7D+1 1.67015 79 7D-1 1.68862 80 7D+2 1.68999 81 7D-2 1.68932 82 8D 0 0.29272 83 8D+1 0.29427 84 8D-1 0.29790 85 8D+2 0.29768 86 8D-2 0.29714 87 13 Ag 1S 1.98723 88 2S 0.75012 89 3S 0.21225 90 4PX 1.99763 91 4PY 1.99780 92 4PZ 1.99753 93 5PX 0.02470 94 5PY 0.01636 95 5PZ 0.04224 96 6PX -0.00319 97 6PY -0.00173 98 6PZ -0.00156 99 7D 0 1.67061 100 7D+1 1.67314 101 7D-1 1.68530 102 7D+2 1.69152 103 7D-2 1.69176 104 8D 0 0.30111 105 8D+1 0.30070 106 8D-1 0.30250 107 8D+2 0.30051 108 8D-2 0.30089 109 14 Ag 1S 1.98605 110 2S 0.70003 111 3S 0.00765 112 4PX 1.99855 113 4PY 1.99806 114 4PZ 1.99790 115 5PX 0.22145 116 5PY 0.06002 117 5PZ 0.06129 118 6PX 0.00277 119 6PY -0.00221 120 6PZ -0.01957 121 7D 0 1.68397 122 7D+1 1.66300 123 7D-1 1.68831 124 7D+2 1.67773 125 7D-2 1.67888 126 8D 0 0.29943 127 8D+1 0.30039 128 8D-1 0.29711 129 8D+2 0.29696 130 8D-2 0.29787 131 15 Ag 1S 1.98749 132 2S 0.74760 133 3S 0.21719 134 4PX 1.99759 135 4PY 1.99777 136 4PZ 1.99765 137 5PX 0.02641 138 5PY 0.02326 139 5PZ 0.03767 140 6PX -0.00657 141 6PY -0.00008 142 6PZ 0.00060 143 7D 0 1.68101 144 7D+1 1.67478 145 7D-1 1.68300 146 7D+2 1.69007 147 7D-2 1.68417 148 8D 0 0.30219 149 8D+1 0.30039 150 8D-1 0.30000 151 8D+2 0.30221 152 8D-2 0.30004 153 16 Ag 1S 1.98637 154 2S 0.69977 155 3S -0.00784 156 4PX 1.99826 157 4PY 1.99796 158 4PZ 1.99828 159 5PX 0.12842 160 5PY 0.04768 161 5PZ 0.16382 162 6PX -0.00319 163 6PY -0.00500 164 6PZ -0.01537 165 7D 0 1.67308 166 7D+1 1.67887 167 7D-1 1.67781 168 7D+2 1.68274 169 7D-2 1.68185 170 8D 0 0.29758 171 8D+1 0.29692 172 8D-1 0.29738 173 8D+2 0.29646 174 8D-2 0.29787 175 17 Ag 1S 1.98831 176 2S 0.65486 177 3S 0.21110 178 4PX 1.99778 179 4PY 1.99765 180 4PZ 1.99770 181 5PX 0.02490 182 5PY 0.05034 183 5PZ 0.02461 184 6PX 0.00036 185 6PY -0.00180 186 6PZ -0.00408 187 7D 0 1.69292 188 7D+1 1.69295 189 7D-1 1.67858 190 7D+2 1.68505 191 7D-2 1.68576 192 8D 0 0.30017 193 8D+1 0.29873 194 8D-1 0.29953 195 8D+2 0.29977 196 8D-2 0.29944 197 18 Ag 1S 1.98842 198 2S 0.64906 199 3S 0.20670 200 4PX 1.99777 201 4PY 1.99762 202 4PZ 1.99775 203 5PX 0.02139 204 5PY 0.04017 205 5PZ 0.04164 206 6PX 0.00005 207 6PY -0.00210 208 6PZ 0.00067 209 7D 0 1.68525 210 7D+1 1.68783 211 7D-1 1.68589 212 7D+2 1.68598 213 7D-2 1.69150 214 8D 0 0.29977 215 8D+1 0.29808 216 8D-1 0.30024 217 8D+2 0.29853 218 8D-2 0.30033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225645 0.467806 -0.071965 -0.023448 -0.177410 0.426554 2 C 0.467806 5.039695 0.520307 -0.052506 -0.023335 -0.046778 3 C -0.071965 0.520307 4.985494 0.520134 -0.071820 -0.031767 4 C -0.023448 -0.052506 0.520134 5.039880 0.467941 -0.046859 5 C -0.177410 -0.023335 -0.071820 0.467941 5.224893 0.426947 6 N 0.426554 -0.046778 -0.031767 -0.046859 0.426947 6.451082 7 H 0.004259 -0.025087 0.330235 -0.025126 0.004251 -0.000164 8 H 0.333964 -0.035637 0.005280 -0.000777 0.004350 -0.026340 9 H -0.021318 0.321846 -0.015979 0.004231 0.000681 0.003335 10 H 0.000684 0.004224 -0.015948 0.321722 -0.021300 0.003327 11 H 0.004381 -0.000773 0.005296 -0.035630 0.333826 -0.026472 12 Ag -0.004481 -0.000657 -0.003855 -0.000330 -0.003755 0.101111 13 Ag -0.000079 -0.000204 -0.000144 -0.000240 -0.000286 -0.005669 14 Ag 0.000254 0.000837 0.000449 0.000605 -0.000395 0.002540 15 Ag 0.000000 0.000050 0.000030 0.000081 0.000085 0.000339 16 Ag -0.000012 -0.000009 0.000007 -0.000001 0.000175 -0.000397 17 Ag -0.000001 0.000000 0.000000 0.000001 0.000000 0.000008 18 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 C 0.004259 0.333964 -0.021318 0.000684 0.004381 -0.004481 2 C -0.025087 -0.035637 0.321846 0.004224 -0.000773 -0.000657 3 C 0.330235 0.005280 -0.015979 -0.015948 0.005296 -0.003855 4 C -0.025126 -0.000777 0.004231 0.321722 -0.035630 -0.000330 5 C 0.004251 0.004350 0.000681 -0.021300 0.333826 -0.003755 6 N -0.000164 -0.026340 0.003335 0.003327 -0.026472 0.101111 7 H 0.453286 -0.000061 -0.001843 -0.001841 -0.000062 0.000320 8 H -0.000061 0.463934 0.000733 0.000002 -0.000108 0.002756 9 H -0.001843 0.000733 0.453307 -0.000081 0.000002 0.001078 10 H -0.001841 0.000002 -0.000081 0.453720 0.000758 0.000985 11 H -0.000062 -0.000108 0.000002 0.000758 0.465788 0.001338 12 Ag 0.000320 0.002756 0.001078 0.000985 0.001338 18.490507 13 Ag 0.000004 -0.000255 0.000034 0.000035 0.000165 0.164573 14 Ag -0.000060 -0.000653 -0.000057 0.000026 0.000838 0.064850 15 Ag 0.000001 0.000319 0.000009 -0.000013 -0.000183 0.006573 16 Ag 0.000000 0.000196 0.000004 0.000003 0.000013 0.002624 17 Ag 0.000000 0.000000 0.000000 0.000000 -0.000005 -0.000943 18 Ag 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000094 13 14 15 16 17 18 1 C -0.000079 0.000254 0.000000 -0.000012 -0.000001 0.000000 2 C -0.000204 0.000837 0.000050 -0.000009 0.000000 0.000000 3 C -0.000144 0.000449 0.000030 0.000007 0.000000 0.000000 4 C -0.000240 0.000605 0.000081 -0.000001 0.000001 0.000000 5 C -0.000286 -0.000395 0.000085 0.000175 0.000000 0.000000 6 N -0.005669 0.002540 0.000339 -0.000397 0.000008 0.000001 7 H 0.000004 -0.000060 0.000001 0.000000 0.000000 0.000000 8 H -0.000255 -0.000653 0.000319 0.000196 0.000000 0.000001 9 H 0.000034 -0.000057 0.000009 0.000004 0.000000 0.000000 10 H 0.000035 0.000026 -0.000013 0.000003 0.000000 0.000000 11 H 0.000165 0.000838 -0.000183 0.000013 -0.000005 0.000000 12 Ag 0.164573 0.064850 0.006573 0.002624 -0.000943 -0.000094 13 Ag 18.665575 0.109312 -0.005850 0.012676 -0.000320 -0.001890 14 Ag 0.109312 18.556300 0.134072 0.021867 -0.000297 0.005175 15 Ag -0.005850 0.134072 18.672235 0.152583 -0.010758 -0.005124 16 Ag 0.012676 0.021867 0.152583 18.586670 0.045745 0.047563 17 Ag -0.000320 -0.000297 -0.010758 0.045745 18.601122 0.240085 18 Ag -0.001890 0.005175 -0.005124 0.047563 0.240085 18.586825 Mulliken atomic charges: 1 1 C -0.164834 2 C -0.169778 3 C -0.155753 4 C -0.169677 5 C -0.164849 6 N -0.230799 7 H 0.261889 8 H 0.252297 9 H 0.254018 10 H 0.253697 11 H 0.250826 12 Ag 0.177399 13 Ag 0.062563 14 Ag 0.104335 15 Ag 0.055551 16 Ag 0.130295 17 Ag 0.125362 18 Ag 0.127458 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.087463 2 C 0.084241 3 C 0.106136 4 C 0.084020 5 C 0.085977 6 N -0.230799 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.177399 13 Ag 0.062563 14 Ag 0.104335 15 Ag 0.055551 16 Ag 0.130295 17 Ag 0.125362 18 Ag 0.127458 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 32784.9210 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 24.6418 Y= 0.3616 Z= -12.7373 Tot= 27.7414 Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.6606 YY= -146.3705 ZZ= -70.6327 XY= -8.9610 XZ= -123.3888 YZ= 9.9425 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 100.1081 YY= -87.9230 ZZ= -12.1851 XY= -8.9610 XZ= -123.3888 YZ= 9.9425 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -730.0222 YYY= 123.9951 ZZZ= 929.2541 XYY= -763.4485 XXY= -49.5388 XXZ= -612.7169 XZZ= -153.1596 YZZ= -9.7185 YYZ= 458.1215 XYZ= 59.1815 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-20616.2940 YYYY= -1493.7638 ZZZZ=-11038.6943 XXXY= 968.4676 XXXZ= 310.2123 YYYX= 1483.3895 YYYZ= -737.9773 ZZZX= 6167.0399 ZZZY= -289.2514 XXYY= -5711.9722 XXZZ= -2207.1000 YYZZ= -2387.2167 XXYZ= 227.3604 YYXZ= 3105.0306 ZZXY= -34.7820 N-N= 1.661435207390D+03 E-N=-6.072974290866D+03 KE= 6.246964998705D+02 Orbital energies and kinetic energies (alpha): 1 2 83 O -0.38649 1.16396 84 O -0.37879 2.66661 85 O -0.36012 0.68535 86 O -0.33204 0.66610 87 O -0.29805 0.53990 88 V -0.21038 0.44991 89 V -0.19147 0.53643 90 V -0.17951 0.52428 91 V -0.16303 0.60386 92 V -0.15748 1.52493 Total kinetic energy from orbitals= 6.246964998705D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jul 18 05:36:04 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /share/apps//g03/l9999.exe) 1\1\GINC-A023\FOpt\RB3LYP\LANL2DZ\C5H5Ag7N1(1+)\VASILIY.ZNAMENSKIY\18- Jul-2008\0\\#P B3LYP/LANL2DZ opt nosymm Pop=Regular Freq=Raman Geom=Al lCheck Guess=TCheck\\pAg7Zp1\\1,1\C,0.8221426545,-0.1925896325,0.19155 47748\C,0.1172464639,0.0361968004,1.383102317\C,0.2028030073,1.3017453 899,1.9935242352\C,0.9936189806,2.2972113661,1.3891880056\C,1.67080929 ,1.9966272687,0.1976639376\N,1.5879734731,0.7712494984,-0.3944390458\H ,-0.3338137486,1.5072787122,2.9150821392\H,0.7782269334,-1.154203923,- 0.3089620816\H,-0.4822355066,-0.7585376705,1.8147505111\H,1.0856060893 ,3.286328522,1.8256943597\H,2.2876459206,2.7388389701,-0.2981258894\Ag ,2.6540813508,0.3637415158,-2.331940334\Ag,3.2119163188,0.123731155,-4 .953031529\Ag,5.151109495,-0.7395044481,-3.1871183265\Ag,6.995167375,- 2.0865460734,-1.634403145\Ag,7.939591895,-0.9311367802,-3.9112957669\A g,9.6392551028,0.9330980939,-5.2233158164\Ag,9.337580905,-1.4730057647 ,-6.3243273458\\Version=AM64L-G03RevD.02\HF=-1268.6752663\RMSD=7.219e- 09\RMSF=4.630e-06\Thermal=0.\Dipole=0.0740941,0.4525025,0.2759507\PG=C 01 [X(C5H5Ag7N1)]\\@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Leave Link 9999 at Fri Jul 18 05:36:15 2008, MaxMem= 1009254400 cpu: 0.4 Job cpu time: 0 days 4 hours 21 minutes 59.6 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Fri Jul 18 05:36:15 2008. (Enter /share/apps//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=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; Leave Link 1 at Fri Jul 18 05:36:16 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l101.exe) ------- pAg7Zp1 ------- Redundant internal coordinates taken from checkpoint file: pAg7Zp1.chk Charge = 1 Multiplicity = 1 C,0,0.8221426545,-0.1925896325,0.1915547748 C,0,0.1172464639,0.0361968004,1.383102317 C,0,0.2028030073,1.3017453899,1.9935242352 C,0,0.9936189806,2.2972113661,1.3891880056 C,0,1.67080929,1.9966272687,0.1976639376 N,0,1.5879734731,0.7712494984,-0.3944390458 H,0,-0.3338137486,1.5072787122,2.9150821392 H,0,0.7782269334,-1.154203923,-0.3089620816 H,0,-0.4822355066,-0.7585376705,1.8147505111 H,0,1.0856060893,3.286328522,1.8256943597 H,0,2.2876459206,2.7388389701,-0.2981258894 Ag,0,2.6540813508,0.3637415158,-2.331940334 Ag,0,3.2119163188,0.123731155,-4.953031529 Ag,0,5.151109495,-0.7395044481,-3.1871183265 Ag,0,6.995167375,-2.0865460734,-1.634403145 Ag,0,7.939591895,-0.9311367802,-3.9112957669 Ag,0,9.6392551028,0.9330980939,-5.2233158164 Ag,0,9.337580905,-1.4730057647,-6.3243273458 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 17 18 IAtWgt= 1 107 107 107 107 107 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 1 AtZEff= -1.0000000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 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 -0.1135700 -0.1135700 Leave Link 101 at Fri Jul 18 05:36:26 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4032 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3634 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) 1.4031 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0851 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3635 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.085 calculate D2E/DX2 analytically ! ! R12 R(6,12) 2.2487 calculate D2E/DX2 analytically ! ! R13 R(12,13) 2.6905 calculate D2E/DX2 analytically ! ! R14 R(12,14) 2.8607 calculate D2E/DX2 analytically ! ! R15 R(12,15) 5.0334 calculate D2E/DX2 analytically ! ! R16 R(13,14) 2.7612 calculate D2E/DX2 analytically ! ! R17 R(14,15) 2.7615 calculate D2E/DX2 analytically ! ! R18 R(15,16) 2.7223 calculate D2E/DX2 analytically ! ! R19 R(15,17) 5.3842 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.8435 calculate D2E/DX2 analytically ! ! R21 R(17,18) 2.6632 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1323 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.0582 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 116.8093 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.9652 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7314 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 121.3033 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.9303 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.5359 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.5337 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.9616 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.3026 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.7357 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1406 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 121.0576 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 116.8017 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.8699 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.5653 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.5465 calculate D2E/DX2 analytically ! ! A19 A(6,12,13) 162.5247 calculate D2E/DX2 analytically ! ! A20 A(6,12,14) 137.8416 calculate D2E/DX2 analytically ! ! A21 A(6,12,15) 112.1917 calculate D2E/DX2 analytically ! ! A22 A(13,12,15) 84.9954 calculate D2E/DX2 analytically ! ! A23 A(13,14,15) 168.8361 calculate D2E/DX2 analytically ! ! A24 A(12,15,16) 88.664 calculate D2E/DX2 analytically ! ! A25 A(12,15,17) 93.3334 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 63.5362 calculate D2E/DX2 analytically ! ! A27 A(14,15,17) 71.3113 calculate D2E/DX2 analytically ! ! A28 A(15,17,18) 73.3364 calculate D2E/DX2 analytically ! ! A29 A(16,17,18) 62.0128 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0196 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8866 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8363 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0307 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.007 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -178.4477 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8687 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) 1.414 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0354 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 179.8758 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9002 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,7) 0.011 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0255 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 179.9043 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,5) -179.8857 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,10) -0.0069 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0011 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) 179.8574 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) -179.8796 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) -0.0234 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.0175 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) 178.4374 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) -179.8796 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,12) -1.4246 calculate D2E/DX2 analytically ! ! D25 D(1,6,12,13) 87.1311 calculate D2E/DX2 analytically ! ! D26 D(1,6,12,14) -86.9436 calculate D2E/DX2 analytically ! ! D27 D(1,6,12,15) -81.9731 calculate D2E/DX2 analytically ! ! D28 D(5,6,12,13) -91.2975 calculate D2E/DX2 analytically ! ! D29 D(5,6,12,14) 94.6278 calculate D2E/DX2 analytically ! ! D30 D(5,6,12,15) 99.5983 calculate D2E/DX2 analytically ! ! D31 D(6,12,15,16) -151.9577 calculate D2E/DX2 analytically ! ! D32 D(6,12,15,17) -137.6875 calculate D2E/DX2 analytically ! ! D33 D(13,12,15,16) 31.3088 calculate D2E/DX2 analytically ! ! D34 D(13,12,15,17) 45.579 calculate D2E/DX2 analytically ! ! D35 D(13,14,15,16) 94.3847 calculate D2E/DX2 analytically ! ! D36 D(13,14,15,17) 108.3095 calculate D2E/DX2 analytically ! ! D37 D(12,15,17,18) -108.3757 calculate D2E/DX2 analytically ! ! D38 D(14,15,17,18) -92.5721 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 Fri Jul 18 05:36:37 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Fri Jul 18 05:36:48 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822143 -0.192590 0.191555 2 6 0 0.117246 0.036197 1.383102 3 6 0 0.202803 1.301745 1.993524 4 6 0 0.993619 2.297211 1.389188 5 6 0 1.670809 1.996627 0.197664 6 7 0 1.587973 0.771249 -0.394439 7 1 0 -0.333814 1.507279 2.915082 8 1 0 0.778227 -1.154204 -0.308962 9 1 0 -0.482236 -0.758538 1.814751 10 1 0 1.085606 3.286329 1.825694 11 1 0 2.287646 2.738839 -0.298126 12 47 0 2.654081 0.363742 -2.331940 13 47 0 3.211916 0.123731 -4.953032 14 47 0 5.151109 -0.739504 -3.187118 15 47 0 6.995167 -2.086546 -1.634403 16 47 0 7.939592 -0.931137 -3.911296 17 47 0 9.639255 0.933098 -5.223316 18 47 0 9.337581 -1.473006 -6.324327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403213 0.000000 3 C 2.421510 1.407675 0.000000 4 C 2.768183 2.424923 1.407681 0.000000 5 C 2.347966 2.768052 2.421367 1.403092 0.000000 6 N 1.363404 2.421362 2.811137 2.421393 1.363451 7 H 3.412241 2.171290 1.086034 2.171272 3.412087 8 H 1.084964 2.171873 3.415295 3.852580 3.313776 9 H 2.157884 1.085035 2.178533 3.420066 3.852467 10 H 3.852622 3.420082 2.178550 1.085059 2.157840 11 H 3.313723 3.852459 3.415182 2.171766 1.084976 12 Ag 3.167575 4.510472 5.059472 4.510237 3.167339 13 Ag 5.681359 7.052038 7.661404 7.061771 5.693190 14 Ag 5.518560 6.843128 7.449261 6.888320 5.572760 15 Ag 6.710248 7.804945 8.413001 8.023591 6.955398 16 Ag 8.248449 9.495024 9.985518 9.314714 8.046924 17 Ag 10.408144 11.624020 11.885508 10.969642 9.696094 18 Ag 10.798559 12.111843 12.662151 11.972241 10.646789 6 7 8 9 10 6 N 0.000000 7 H 3.897170 0.000000 8 H 2.090542 4.326036 0.000000 9 H 3.392128 2.523229 2.501094 0.000000 10 H 3.392195 2.523200 4.936554 4.338109 0.000000 11 H 2.090509 4.325910 4.175434 4.936409 2.501051 12 Ag 2.248680 6.145441 3.148877 5.318932 5.318605 13 Ag 4.882339 8.740344 5.396605 7.760672 7.776525 14 Ag 4.772565 8.507013 5.251463 7.533501 7.606835 15 Ag 6.240373 9.344911 6.424672 8.340972 8.704193 16 Ag 7.457175 10.999752 8.019459 10.185508 9.883177 17 Ag 9.389749 12.885081 10.345314 12.443496 11.330982 18 Ag 10.012825 13.703454 10.466556 12.774343 12.536714 11 12 13 14 15 11 H 0.000000 12 Ag 3.148295 0.000000 13 Ag 5.418599 2.690521 0.000000 14 Ag 5.352063 2.860705 2.761176 0.000000 15 Ag 6.872462 5.033438 5.496509 2.761520 0.000000 16 Ag 7.646451 5.666365 4.954682 2.887350 2.722342 17 Ag 9.031299 7.581350 6.483734 5.204532 5.384213 18 Ag 10.186085 7.998872 6.477174 5.282674 5.278136 16 17 18 16 Ag 0.000000 17 Ag 2.843523 0.000000 18 Ag 2.840901 2.663188 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1+) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.2128821 0.0500571 0.0458320 Leave Link 202 at Fri Jul 18 05:36:59 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.4352073904 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 05:37:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 225 225 225 225. Leave Link 302 at Fri Jul 18 05:37:25 2008, MaxMem= 1009254400 cpu: 17.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 05:37:36 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the checkpoint file: pAg7Zp1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Jul 18 05:37:47 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67526634454 DIIS: error= 2.97D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67526634454 IErMin= 1 ErrMin= 2.97D-08 ErrMax= 2.97D-08 EMaxC= 1.00D-01 BMatC= 6.34D-14 BMatP= 6.34D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.95D-09 MaxDP=1.17D-07 OVMax= 2.91D-07 SCF Done: E(RB+HF-LYP) = -1268.67526634 A.U. after 1 cycles Convg = 0.3951D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246964997963D+02 PE=-6.072974290792D+03 EE= 2.518167317261D+03 Leave Link 502 at Fri Jul 18 05:38:37 2008, MaxMem= 1009254400 cpu: 158.4 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 87 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 87 NOB= 87 NVA= 131 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.87662887D-01 Leave Link 801 at Fri Jul 18 05:38:48 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri Jul 18 05:39:07 2008, MaxMem= 1009254400 cpu: 31.7 (Enter /share/apps//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 Fri Jul 18 05:39:18 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 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. 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 Fri Jul 18 05:45:00 2008, MaxMem= 1009254400 cpu: 1322.7 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTT 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= 1009254236 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 366095574. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 57 degrees of freedom in the 1st order CPHF. 57 vectors were produced by pass 0. AX will form 57 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 52 vectors were produced by pass 5. 14 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.21D-15 Conv= 1.00D-12. Inverted reduced A of dimension 346 with in-core refinement. Isotropic polarizability for W= 0.000000 342.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jul 18 05:56:52 2008, MaxMem= 1009254400 cpu: 2758.1 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.48520 -10.35689 -10.35679 -10.33263 -10.32440 Alpha occ. eigenvalues -- -10.32433 -3.72503 -3.72460 -3.71745 -3.70774 Alpha occ. eigenvalues -- -3.70696 -3.70244 -3.70220 -2.36815 -2.36440 Alpha occ. eigenvalues -- -2.36421 -2.36288 -2.36202 -2.36151 -2.35748 Alpha occ. eigenvalues -- -2.35514 -2.35460 -2.34871 -2.34703 -2.34671 Alpha occ. eigenvalues -- -2.34538 -2.34455 -2.34381 -2.34255 -2.34199 Alpha occ. eigenvalues -- -2.34094 -2.34061 -2.33856 -2.33844 -1.07882 Alpha occ. eigenvalues -- -0.92601 -0.88979 -0.75690 -0.75073 -0.65314 Alpha occ. eigenvalues -- -0.60627 -0.58947 -0.55638 -0.53814 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1S 0.00291 0.00181 0.00043 0.00026 0.00182 198 2S 0.00628 -0.00855 0.01938 0.06749 -0.04958 199 3S 0.00193 0.00817 -0.03200 0.11712 -0.09278 200 4PX 0.00061 0.00051 0.00833 -0.00786 0.00944 201 4PY -0.00042 0.00385 -0.00666 -0.03749 0.02756 202 4PZ -0.00076 0.01895 0.00055 0.00229 0.02111 203 5PX 0.00004 -0.00692 -0.02490 0.00536 -0.01350 204 5PY 0.00153 -0.00066 0.00652 0.07332 -0.05173 205 5PZ 0.00079 -0.03519 0.00084 0.00938 -0.04555 206 6PX 0.00031 -0.00943 -0.00533 -0.00291 0.00563 207 6PY 0.00054 0.00171 0.00043 0.00590 -0.00784 208 6PZ -0.00019 -0.00227 -0.00243 0.01436 -0.00437 209 7D 0 -0.00478 0.01751 0.00802 0.05070 0.01298 210 7D+1 -0.00080 0.00355 -0.00496 -0.00376 0.01411 211 7D-1 -0.00296 0.04503 0.00213 0.00077 0.04116 212 7D+2 -0.00276 0.01399 0.01424 0.04458 -0.02623 213 7D-2 0.00916 -0.00369 0.02905 -0.01738 0.02208 214 8D 0 -0.00127 0.00180 0.00327 0.01226 -0.00026 215 8D+1 -0.00030 -0.00129 -0.00164 -0.00584 0.00461 216 8D-1 -0.00074 0.00580 0.00097 0.00120 0.00528 217 8D+2 -0.00084 0.00040 0.00329 0.00847 -0.00584 218 8D-2 0.00250 -0.00079 0.00035 -0.00451 0.00435 191 192 193 194 195 191 7D-2 1.50558 192 8D 0 0.00059 0.11816 193 8D+1 0.00350 -0.00064 0.11677 194 8D-1 0.00193 0.00019 -0.00081 0.11597 195 8D+2 0.00062 0.00025 -0.00033 0.00123 0.11696 196 8D-2 0.41873 0.00001 0.00176 0.00078 0.00030 197 18 Ag 1S -0.00265 -0.00076 0.00076 0.00435 -0.00366 198 2S -0.01123 -0.00284 0.00366 0.02034 -0.01572 199 3S 0.01344 0.00270 -0.00943 0.03292 -0.02574 200 4PX 0.02087 0.00001 0.00205 -0.00172 0.00200 201 4PY -0.00771 0.00070 -0.00131 -0.00795 0.00571 202 4PZ -0.00605 0.00444 0.00012 0.00086 0.00472 203 5PX -0.03864 -0.00204 -0.00688 0.00135 -0.00382 204 5PY 0.01708 -0.00032 0.00179 0.02043 -0.01452 205 5PZ 0.00037 -0.00969 0.00011 0.00276 -0.01269 206 6PX 0.00142 -0.00257 -0.00144 -0.00071 0.00166 207 6PY 0.00389 0.00066 0.00012 0.00164 -0.00201 208 6PZ -0.00698 -0.00056 -0.00062 0.00400 -0.00104 209 7D 0 -0.00696 0.00332 0.00299 0.01116 0.00198 210 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0.00000 0.00000 0.00000 0.00000 208 6PZ -0.00001 0.00000 0.00000 0.00000 0.00000 209 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 210 7D+1 -0.00014 0.00000 0.00000 0.00000 0.00000 211 7D-1 -0.00004 0.00000 0.00000 0.00000 0.00000 212 7D+2 0.00004 0.00000 0.00000 0.00000 0.00000 213 7D-2 -0.00029 0.00000 0.00000 0.00000 0.00000 214 8D 0 -0.00003 0.00000 0.00000 0.00000 0.00000 215 8D+1 -0.00017 0.00000 0.00000 0.00000 0.00000 216 8D-1 -0.00004 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00015 0.00000 0.00000 0.00000 0.00000 218 8D-2 -0.00007 0.00000 0.00000 0.00000 0.00000 201 202 203 204 205 201 4PY 2.00034 202 4PZ 0.00000 1.99952 203 5PX 0.00000 0.00000 0.00647 204 5PY 0.00011 0.00000 0.00000 0.01305 205 5PZ 0.00000 0.00033 0.00000 0.00000 0.01347 206 6PX 0.00000 0.00000 0.00059 0.00000 0.00000 207 6PY -0.00016 0.00000 0.00000 0.00115 0.00000 208 6PZ 0.00000 -0.00019 0.00000 0.00000 0.00175 209 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 210 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 211 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 212 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 213 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 6PX 0.00143 207 6PY 0.00000 0.00221 208 6PZ 0.00000 0.00000 0.00264 209 7D 0 0.00000 0.00000 0.00000 1.50474 210 7D+1 0.00000 0.00000 0.00000 0.00000 1.50793 211 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 212 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 213 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 214 8D 0 0.00000 0.00000 0.00000 0.17751 0.00000 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.17679 216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 7D-1 1.50559 212 7D+2 0.00000 1.50572 213 7D-2 0.00000 0.00000 1.51120 214 8D 0 0.00000 0.00000 0.00000 0.11674 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.11558 216 8D-1 0.17820 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.17719 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.17881 0.00000 0.00000 216 217 218 216 8D-1 0.11762 217 8D+2 0.00000 0.11621 218 8D-2 0.00000 0.00000 0.11795 Gross orbital populations: 1 1 1 C 1S 1.99813 2 2S 0.76077 3 3S 0.47986 4 4PX 0.78555 5 4PY 0.90981 6 4PZ 0.88441 7 5PX 0.13632 8 5PY 0.12466 9 5PZ 0.08532 10 2 C 1S 1.99818 11 2S 0.74978 12 3S 0.51737 13 4PX 0.81980 14 4PY 0.92928 15 4PZ 0.87176 16 5PX 0.18680 17 5PY 0.05578 18 5PZ 0.04103 19 3 C 1S 1.99818 20 2S 0.75774 21 3S 0.51022 22 4PX 0.79278 23 4PY 0.90430 24 4PZ 0.89494 25 5PX 0.16215 26 5PY -0.02811 27 5PZ 0.16356 28 4 C 1S 1.99818 29 2S 0.74977 30 3S 0.51720 31 4PX 0.80568 32 4PY 0.94331 33 4PZ 0.87194 34 5PX 0.11337 35 5PY 0.12829 36 5PZ 0.04193 37 5 C 1S 1.99813 38 2S 0.76073 39 3S 0.47968 40 4PX 0.82958 41 4PY 0.86636 42 4PZ 0.88391 43 5PX 0.16980 44 5PY 0.09135 45 5PZ 0.08530 46 6 N 1S 1.99872 47 2S 0.85467 48 3S 0.74904 49 4PX 0.95738 50 4PY 0.96373 51 4PZ 1.06081 52 5PX 0.30021 53 5PY -0.00974 54 5PZ 0.35598 55 7 H 1S 0.51787 56 2S 0.22024 57 8 H 1S 0.52212 58 2S 0.22558 59 9 H 1S 0.51660 60 2S 0.22939 61 10 H 1S 0.51664 62 2S 0.22967 63 11 H 1S 0.52222 64 2S 0.22695 65 12 Ag 1S 1.98529 66 2S 0.61243 67 3S 0.12274 68 4PX 1.99826 69 4PY 1.99790 70 4PZ 1.99906 71 5PX 0.06383 72 5PY 0.02703 73 5PZ 0.13603 74 6PX 0.01000 75 6PY 0.00788 76 6PZ -0.01503 77 7D 0 1.65941 78 7D+1 1.67015 79 7D-1 1.68862 80 7D+2 1.68999 81 7D-2 1.68932 82 8D 0 0.29272 83 8D+1 0.29427 84 8D-1 0.29790 85 8D+2 0.29768 86 8D-2 0.29714 87 13 Ag 1S 1.98723 88 2S 0.75012 89 3S 0.21225 90 4PX 1.99763 91 4PY 1.99780 92 4PZ 1.99753 93 5PX 0.02470 94 5PY 0.01636 95 5PZ 0.04224 96 6PX -0.00319 97 6PY -0.00173 98 6PZ -0.00156 99 7D 0 1.67061 100 7D+1 1.67314 101 7D-1 1.68530 102 7D+2 1.69152 103 7D-2 1.69176 104 8D 0 0.30111 105 8D+1 0.30070 106 8D-1 0.30250 107 8D+2 0.30051 108 8D-2 0.30089 109 14 Ag 1S 1.98605 110 2S 0.70003 111 3S 0.00765 112 4PX 1.99855 113 4PY 1.99806 114 4PZ 1.99790 115 5PX 0.22145 116 5PY 0.06002 117 5PZ 0.06129 118 6PX 0.00277 119 6PY -0.00221 120 6PZ -0.01957 121 7D 0 1.68397 122 7D+1 1.66300 123 7D-1 1.68831 124 7D+2 1.67773 125 7D-2 1.67888 126 8D 0 0.29943 127 8D+1 0.30039 128 8D-1 0.29711 129 8D+2 0.29696 130 8D-2 0.29787 131 15 Ag 1S 1.98749 132 2S 0.74760 133 3S 0.21719 134 4PX 1.99759 135 4PY 1.99777 136 4PZ 1.99765 137 5PX 0.02641 138 5PY 0.02326 139 5PZ 0.03767 140 6PX -0.00657 141 6PY -0.00008 142 6PZ 0.00060 143 7D 0 1.68101 144 7D+1 1.67478 145 7D-1 1.68300 146 7D+2 1.69007 147 7D-2 1.68417 148 8D 0 0.30219 149 8D+1 0.30039 150 8D-1 0.30000 151 8D+2 0.30221 152 8D-2 0.30004 153 16 Ag 1S 1.98637 154 2S 0.69977 155 3S -0.00784 156 4PX 1.99826 157 4PY 1.99796 158 4PZ 1.99828 159 5PX 0.12842 160 5PY 0.04768 161 5PZ 0.16382 162 6PX -0.00319 163 6PY -0.00500 164 6PZ -0.01537 165 7D 0 1.67308 166 7D+1 1.67887 167 7D-1 1.67781 168 7D+2 1.68274 169 7D-2 1.68185 170 8D 0 0.29758 171 8D+1 0.29692 172 8D-1 0.29738 173 8D+2 0.29646 174 8D-2 0.29787 175 17 Ag 1S 1.98831 176 2S 0.65486 177 3S 0.21110 178 4PX 1.99778 179 4PY 1.99765 180 4PZ 1.99770 181 5PX 0.02490 182 5PY 0.05034 183 5PZ 0.02461 184 6PX 0.00036 185 6PY -0.00180 186 6PZ -0.00408 187 7D 0 1.69292 188 7D+1 1.69295 189 7D-1 1.67858 190 7D+2 1.68505 191 7D-2 1.68576 192 8D 0 0.30017 193 8D+1 0.29873 194 8D-1 0.29953 195 8D+2 0.29977 196 8D-2 0.29944 197 18 Ag 1S 1.98842 198 2S 0.64906 199 3S 0.20670 200 4PX 1.99777 201 4PY 1.99762 202 4PZ 1.99775 203 5PX 0.02139 204 5PY 0.04017 205 5PZ 0.04164 206 6PX 0.00005 207 6PY -0.00210 208 6PZ 0.00067 209 7D 0 1.68525 210 7D+1 1.68783 211 7D-1 1.68589 212 7D+2 1.68598 213 7D-2 1.69150 214 8D 0 0.29977 215 8D+1 0.29808 216 8D-1 0.30024 217 8D+2 0.29853 218 8D-2 0.30033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225644 0.467806 -0.071965 -0.023448 -0.177410 0.426555 2 C 0.467806 5.039694 0.520307 -0.052506 -0.023335 -0.046778 3 C -0.071965 0.520307 4.985494 0.520134 -0.071820 -0.031767 4 C -0.023448 -0.052506 0.520134 5.039881 0.467941 -0.046859 5 C -0.177410 -0.023335 -0.071820 0.467941 5.224894 0.426947 6 N 0.426555 -0.046778 -0.031767 -0.046859 0.426947 6.451082 7 H 0.004259 -0.025087 0.330235 -0.025126 0.004251 -0.000164 8 H 0.333964 -0.035637 0.005280 -0.000777 0.004350 -0.026340 9 H -0.021318 0.321846 -0.015979 0.004231 0.000681 0.003335 10 H 0.000684 0.004224 -0.015948 0.321722 -0.021300 0.003327 11 H 0.004381 -0.000773 0.005296 -0.035630 0.333826 -0.026472 12 Ag -0.004481 -0.000657 -0.003855 -0.000330 -0.003755 0.101111 13 Ag -0.000079 -0.000204 -0.000144 -0.000240 -0.000286 -0.005669 14 Ag 0.000254 0.000837 0.000449 0.000605 -0.000395 0.002540 15 Ag 0.000000 0.000050 0.000030 0.000081 0.000085 0.000339 16 Ag -0.000012 -0.000009 0.000007 -0.000001 0.000175 -0.000397 17 Ag -0.000001 0.000000 0.000000 0.000001 0.000000 0.000008 18 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 C 0.004259 0.333964 -0.021318 0.000684 0.004381 -0.004481 2 C -0.025087 -0.035637 0.321846 0.004224 -0.000773 -0.000657 3 C 0.330235 0.005280 -0.015979 -0.015948 0.005296 -0.003855 4 C -0.025126 -0.000777 0.004231 0.321722 -0.035630 -0.000330 5 C 0.004251 0.004350 0.000681 -0.021300 0.333826 -0.003755 6 N -0.000164 -0.026340 0.003335 0.003327 -0.026472 0.101111 7 H 0.453286 -0.000061 -0.001843 -0.001841 -0.000062 0.000320 8 H -0.000061 0.463934 0.000733 0.000002 -0.000108 0.002756 9 H -0.001843 0.000733 0.453307 -0.000081 0.000002 0.001078 10 H -0.001841 0.000002 -0.000081 0.453720 0.000758 0.000985 11 H -0.000062 -0.000108 0.000002 0.000758 0.465788 0.001338 12 Ag 0.000320 0.002756 0.001078 0.000985 0.001338 18.490507 13 Ag 0.000004 -0.000255 0.000034 0.000035 0.000165 0.164573 14 Ag -0.000060 -0.000653 -0.000057 0.000026 0.000838 0.064850 15 Ag 0.000001 0.000319 0.000009 -0.000013 -0.000183 0.006573 16 Ag 0.000000 0.000196 0.000004 0.000003 0.000013 0.002625 17 Ag 0.000000 0.000000 0.000000 0.000000 -0.000005 -0.000943 18 Ag 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000094 13 14 15 16 17 18 1 C -0.000079 0.000254 0.000000 -0.000012 -0.000001 0.000000 2 C -0.000204 0.000837 0.000050 -0.000009 0.000000 0.000000 3 C -0.000144 0.000449 0.000030 0.000007 0.000000 0.000000 4 C -0.000240 0.000605 0.000081 -0.000001 0.000001 0.000000 5 C -0.000286 -0.000395 0.000085 0.000175 0.000000 0.000000 6 N -0.005669 0.002540 0.000339 -0.000397 0.000008 0.000001 7 H 0.000004 -0.000060 0.000001 0.000000 0.000000 0.000000 8 H -0.000255 -0.000653 0.000319 0.000196 0.000000 0.000001 9 H 0.000034 -0.000057 0.000009 0.000004 0.000000 0.000000 10 H 0.000035 0.000026 -0.000013 0.000003 0.000000 0.000000 11 H 0.000165 0.000838 -0.000183 0.000013 -0.000005 0.000000 12 Ag 0.164573 0.064850 0.006573 0.002625 -0.000943 -0.000094 13 Ag 18.665576 0.109312 -0.005850 0.012676 -0.000320 -0.001890 14 Ag 0.109312 18.556300 0.134072 0.021867 -0.000297 0.005175 15 Ag -0.005850 0.134072 18.672235 0.152583 -0.010758 -0.005124 16 Ag 0.012676 0.021867 0.152583 18.586670 0.045745 0.047563 17 Ag -0.000320 -0.000297 -0.010758 0.045745 18.601122 0.240085 18 Ag -0.001890 0.005175 -0.005124 0.047563 0.240085 18.586825 Mulliken atomic charges: 1 1 C -0.164834 2 C -0.169777 3 C -0.155753 4 C -0.169678 5 C -0.164849 6 N -0.230799 7 H 0.261889 8 H 0.252297 9 H 0.254018 10 H 0.253697 11 H 0.250826 12 Ag 0.177399 13 Ag 0.062563 14 Ag 0.104335 15 Ag 0.055551 16 Ag 0.130294 17 Ag 0.125362 18 Ag 0.127458 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.087464 2 C 0.084241 3 C 0.106136 4 C 0.084020 5 C 0.085977 6 N -0.230799 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.177399 13 Ag 0.062563 14 Ag 0.104335 15 Ag 0.055551 16 Ag 0.130294 17 Ag 0.125362 18 Ag 0.127458 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.117495 2 C -0.117739 3 C 0.112319 4 C -0.118501 5 C 0.109603 6 N -0.430885 7 H 0.071532 8 H 0.078738 9 H 0.068016 10 H 0.067704 11 H 0.076219 12 Ag 0.382973 13 Ag -0.002708 14 Ag 0.167058 15 Ag -0.030675 16 Ag 0.160084 17 Ag 0.135462 18 Ag 0.153305 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.196232 2 C -0.049722 3 C 0.183851 4 C -0.050797 5 C 0.185822 6 N -0.430885 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.382973 13 Ag -0.002708 14 Ag 0.167058 15 Ag -0.030675 16 Ag 0.160084 17 Ag 0.135462 18 Ag 0.153305 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 32784.9210 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 24.6417 Y= 0.3616 Z= -12.7373 Tot= 27.7414 Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.6606 YY= -146.3705 ZZ= -70.6326 XY= -8.9610 XZ= -123.3889 YZ= 9.9425 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 100.1081 YY= -87.9230 ZZ= -12.1851 XY= -8.9610 XZ= -123.3889 YZ= 9.9425 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -730.0218 YYY= 123.9950 ZZZ= 929.2539 XYY= -763.4484 XXY= -49.5388 XXZ= -612.7171 XZZ= -153.1595 YZZ= -9.7185 YYZ= 458.1215 XYZ= 59.1814 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-20616.2901 YYYY= -1493.7638 ZZZZ=-11038.6933 XXXY= 968.4677 XXXZ= 310.2099 YYYX= 1483.3894 YYYZ= -737.9772 ZZZX= 6167.0388 ZZZY= -289.2516 XXYY= -5711.9719 XXZZ= -2207.0986 YYZZ= -2387.2166 XXYZ= 227.3601 YYXZ= 3105.0304 ZZXY= -34.7817 N-N= 1.661435207390D+03 E-N=-6.072974291892D+03 KE= 6.246964997963D+02 Orbital energies and kinetic energies (alpha): 1 2 83 O -0.38649 1.16396 84 O -0.37879 2.66661 85 O -0.36012 0.68535 86 O -0.33204 0.66610 87 O -0.29805 0.53990 88 V -0.21038 0.44991 89 V -0.19147 0.53643 90 V -0.17951 0.52428 91 V -0.16303 0.60386 92 V -0.15748 1.52493 Total kinetic energy from orbitals= 6.246964997963D+02 Exact polarizability: 401.909 -19.296 268.887 -85.824 -11.184 357.629 Approx polarizability: 577.819 -7.919 501.389 -78.740 -34.125 602.662 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jul 18 05:57:04 2008, MaxMem= 1009254400 cpu: 4.2 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4657 LenP2D= 27055. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Fri Jul 18 05:57:35 2008, MaxMem= 1009254400 cpu: 79.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 05:57:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 06:05:39 2008, MaxMem= 1009254400 cpu: 1846.0 (Enter /share/apps//g03/l716.exe) Dipole = 9.69481121D+00 1.42268415D-01-5.01124138D+00 Polarizability= 4.01908718D+02-1.92961120D+01 2.68886538D+02 -8.58239733D+01-1.11841611D+01 3.57628626D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002484 -0.000001338 -0.000004693 2 6 -0.000000594 -0.000006111 0.000002453 3 6 0.000002348 -0.000005119 0.000003906 4 6 0.000002284 -0.000005463 0.000006156 5 6 0.000002561 -0.000002458 0.000005462 6 7 -0.000001932 0.000004208 0.000002225 7 1 0.000003092 -0.000007957 0.000003597 8 1 -0.000001867 -0.000000367 -0.000002513 9 1 0.000001185 -0.000003476 -0.000001906 10 1 0.000003832 -0.000006254 0.000007590 11 1 0.000000639 -0.000002159 0.000006772 12 47 0.000003970 0.000000747 0.000001697 13 47 -0.000003257 0.000010810 -0.000002651 14 47 -0.000006064 0.000006363 -0.000002846 15 47 -0.000001320 -0.000001883 -0.000008331 16 47 -0.000000540 0.000004190 -0.000008001 17 47 -0.000001974 0.000007654 -0.000001145 18 47 -0.000004846 0.000008613 -0.000007773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010810 RMS 0.000004625 Leave Link 716 at Fri Jul 18 06:05:50 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Fri Jul 18 06:06:01 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.4352073904 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 06:06:12 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 225 225 225 225. Leave Link 302 at Fri Jul 18 06:06:27 2008, MaxMem= 1009254400 cpu: 17.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1664.6167987506 hartrees. Leave Link 303 at Fri Jul 18 06:06:38 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Fri Jul 18 06:06:49 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.65694580645 DIIS: error= 1.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.65694580645 IErMin= 1 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 GapD= 0.076 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.37D-04 MaxDP=8.25D-03 OVMax= 4.70D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.65731369717 Delta-E= -0.000367890717 Rises=F Damp=T DIIS: error= 2.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.65731369717 IErMin= 2 ErrMin= 2.88D-04 ErrMax= 2.88D-04 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 Coeff-Com: -0.174D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.174D-01 0.102D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=1.92D-03 DE=-3.68D-04 OVMax= 1.35D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.65765040718 Delta-E= -0.000336710013 Rises=F Damp=F DIIS: error= 2.97D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.65765040718 IErMin= 2 ErrMin= 2.88D-04 ErrMax= 2.97D-04 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 1.92D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03 Coeff-Com: -0.498D-01 0.461D+00 0.589D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.497D-01 0.459D+00 0.590D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=8.71D-04 DE=-3.37D-04 OVMax= 1.73D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.65766139448 Delta-E= -0.000010987301 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.65766139448 IErMin= 4 ErrMin= 1.82D-04 ErrMax= 1.82D-04 EMaxC= 1.00D-01 BMatC= 2.44D-06 BMatP= 1.15D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 Coeff-Com: 0.511D-02 0.474D-01 0.306D+00 0.641D+00 Coeff-En: 0.000D+00 0.000D+00 0.162D+00 0.838D+00 Coeff: 0.510D-02 0.473D-01 0.306D+00 0.642D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=3.85D-04 DE=-1.10D-05 OVMax= 9.37D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.65766377150 Delta-E= -0.000002377022 Rises=F Damp=F DIIS: error= 6.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.65766377150 IErMin= 5 ErrMin= 6.08D-05 ErrMax= 6.08D-05 EMaxC= 1.00D-01 BMatC= 6.10D-07 BMatP= 2.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.874D-02-0.154D-01 0.136D+00 0.414D+00 0.457D+00 Coeff: 0.874D-02-0.154D-01 0.136D+00 0.414D+00 0.457D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.18D-06 MaxDP=2.18D-04 DE=-2.38D-06 OVMax= 2.87D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.65766445485 Delta-E= -0.000000683346 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.65766445485 IErMin= 6 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 3.85D-08 BMatP= 6.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.562D-02-0.152D-01 0.401D-01 0.165D+00 0.249D+00 0.556D+00 Coeff: 0.562D-02-0.152D-01 0.401D-01 0.165D+00 0.249D+00 0.556D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=5.80D-05 DE=-6.83D-07 OVMax= 6.66D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.65766448871 Delta-E= -0.000000033861 Rises=F Damp=F DIIS: error= 6.88D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.65766448871 IErMin= 7 ErrMin= 6.88D-06 ErrMax= 6.88D-06 EMaxC= 1.00D-01 BMatC= 7.09D-09 BMatP= 3.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-02-0.727D-02 0.416D-02 0.428D-01 0.896D-01 0.346D+00 Coeff-Com: 0.523D+00 Coeff: 0.241D-02-0.727D-02 0.416D-02 0.428D-01 0.896D-01 0.346D+00 Coeff: 0.523D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.71D-07 MaxDP=1.95D-05 DE=-3.39D-08 OVMax= 3.52D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.65766449623 Delta-E= -0.000000007521 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.65766449623 IErMin= 8 ErrMin= 2.14D-06 ErrMax= 2.14D-06 EMaxC= 1.00D-01 BMatC= 5.07D-10 BMatP= 7.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-03-0.210D-02-0.277D-02 0.281D-02 0.195D-01 0.112D+00 Coeff-Com: 0.279D+00 0.592D+00 Coeff: 0.624D-03-0.210D-02-0.277D-02 0.281D-02 0.195D-01 0.112D+00 Coeff: 0.279D+00 0.592D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=4.45D-06 DE=-7.52D-09 OVMax= 1.05D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.65766449686 Delta-E= -0.000000000632 Rises=F Damp=F DIIS: error= 5.35D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.65766449686 IErMin= 9 ErrMin= 5.35D-07 ErrMax= 5.35D-07 EMaxC= 1.00D-01 BMatC= 3.62D-11 BMatP= 5.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-03-0.495D-03-0.145D-02-0.187D-02 0.308D-02 0.248D-01 Coeff-Com: 0.956D-01 0.283D+00 0.597D+00 Coeff: 0.142D-03-0.495D-03-0.145D-02-0.187D-02 0.308D-02 0.248D-01 Coeff: 0.956D-01 0.283D+00 0.597D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.61D-08 MaxDP=1.23D-06 DE=-6.32D-10 OVMax= 3.07D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.65766449691 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.65766449691 IErMin=10 ErrMin= 1.94D-07 ErrMax= 1.94D-07 EMaxC= 1.00D-01 BMatC= 3.97D-12 BMatP= 3.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-04-0.398D-04-0.257D-03-0.104D-02-0.446D-03-0.866D-03 Coeff-Com: 0.113D-01 0.483D-01 0.285D+00 0.658D+00 Coeff: 0.206D-04-0.398D-04-0.257D-03-0.104D-02-0.446D-03-0.866D-03 Coeff: 0.113D-01 0.483D-01 0.285D+00 0.658D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=5.82D-07 DE=-4.73D-11 OVMax= 1.37D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.65766449692 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.68D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.65766449692 IErMin=11 ErrMin= 2.68D-08 ErrMax= 2.68D-08 EMaxC= 1.00D-01 BMatC= 1.57D-13 BMatP= 3.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-05 0.426D-05-0.214D-04-0.273D-03-0.390D-03-0.165D-02 Coeff-Com: -0.124D-02 0.306D-03 0.630D-01 0.245D+00 0.696D+00 Coeff: 0.245D-05 0.426D-05-0.214D-04-0.273D-03-0.390D-03-0.165D-02 Coeff: -0.124D-02 0.306D-03 0.630D-01 0.245D+00 0.696D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.63D-09 MaxDP=2.08D-07 DE=-9.09D-12 OVMax= 3.82D-07 SCF Done: E(RB+HF-LYP) = -1268.65766450 A.U. after 11 cycles Convg = 0.5630D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246903806814D+02 PE=-6.076071921327D+03 EE= 2.518107077398D+03 Leave Link 502 at Fri Jul 18 06:08:45 2008, MaxMem= 1009254400 cpu: 415.5 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 87 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 87 NOB= 87 NVA= 131 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.79536211D-01 Leave Link 801 at Fri Jul 18 06:08:56 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri Jul 18 06:09:14 2008, MaxMem= 1009254400 cpu: 31.5 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Jul 18 06:09:26 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 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. 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 Fri Jul 18 06:15:08 2008, MaxMem= 1009254400 cpu: 1323.6 (Enter /share/apps//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= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 366095196. 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. 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. 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. 3 vectors were produced by pass 15. 2 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 7.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 51 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.404584D+03 2 -0.179128D+02 0.270693D+03 3 -0.887243D+02 -0.117838D+02 0.359976D+03 Isotropic polarizability for W= 0.000000 345.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jul 18 06:19:56 2008, MaxMem= 1009254400 cpu: 1100.5 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.49337 -10.36432 -10.36343 -10.33810 -10.33078 Alpha occ. eigenvalues -- -10.32977 -3.75336 -3.75294 -3.74256 -3.72763 Alpha occ. eigenvalues -- -3.72550 -3.72162 -3.71920 -2.39646 -2.39269 Alpha occ. eigenvalues -- -2.39246 -2.39114 -2.39036 -2.38984 -2.38266 Alpha occ. eigenvalues -- -2.38026 -2.37959 -2.36847 -2.36686 -2.36544 Alpha occ. eigenvalues -- -2.36397 -2.36364 -2.36228 -2.36176 -2.36033 Alpha occ. eigenvalues -- -2.35914 -2.35849 -2.35755 -2.35535 -1.08621 Alpha occ. eigenvalues -- -0.93203 -0.89645 -0.76355 -0.75687 -0.65967 Alpha occ. eigenvalues -- -0.61278 -0.59541 -0.56288 -0.54511 -0.53295 Alpha occ. eigenvalues -- -0.51995 -0.51014 -0.50142 -0.49696 -0.49572 Alpha occ. eigenvalues -- -0.49379 -0.48868 -0.48640 -0.48459 -0.48165 Alpha occ. eigenvalues -- -0.48042 -0.47632 -0.47336 -0.46937 -0.46923 Alpha occ. eigenvalues -- -0.46687 -0.46593 -0.46525 -0.46404 -0.46010 Alpha occ. eigenvalues -- -0.45899 -0.45490 -0.45328 -0.45082 -0.44938 Alpha occ. eigenvalues -- -0.44821 -0.44541 -0.44168 -0.44138 -0.43971 Alpha occ. eigenvalues -- -0.43747 -0.43593 -0.43190 -0.43151 -0.43033 Alpha occ. eigenvalues -- -0.42196 -0.40931 -0.39293 -0.39141 -0.38530 Alpha occ. eigenvalues -- -0.35336 -0.31907 Alpha virt. eigenvalues -- -0.23953 -0.21601 -0.19929 -0.18303 -0.16477 Alpha virt. eigenvalues -- -0.15710 -0.15334 -0.14261 -0.13746 -0.13213 Alpha virt. eigenvalues -- -0.12674 -0.11533 -0.10096 -0.09587 -0.08846 Alpha virt. eigenvalues -- -0.07847 -0.07698 -0.07011 -0.06635 -0.06263 Alpha virt. eigenvalues -- -0.05763 -0.05532 -0.04758 -0.04539 -0.03768 Alpha virt. eigenvalues -- -0.03692 -0.02688 -0.01866 -0.01614 -0.01276 Alpha virt. eigenvalues -- -0.00506 -0.00102 0.00212 0.00829 0.00888 Alpha virt. eigenvalues -- 0.01311 0.02053 0.02192 0.02421 0.03283 Alpha virt. eigenvalues -- 0.03843 0.05350 0.05744 0.06079 0.07014 Alpha virt. eigenvalues -- 0.07337 0.08042 0.08128 0.10277 0.10975 Alpha virt. eigenvalues -- 0.12021 0.13234 0.14504 0.15368 0.17009 Alpha virt. eigenvalues -- 0.17449 0.19087 0.20129 0.21880 0.22183 Alpha virt. eigenvalues -- 0.23874 0.25873 0.27115 0.28598 0.28902 Alpha virt. eigenvalues -- 0.30303 0.31321 0.32454 0.34648 0.35194 Alpha virt. eigenvalues -- 0.37873 0.38326 0.38659 0.39613 0.39963 Alpha virt. eigenvalues -- 0.40425 0.42620 0.42662 0.45313 0.45750 Alpha virt. eigenvalues -- 0.46407 0.47028 0.47986 0.49511 0.50996 Alpha virt. eigenvalues -- 0.51700 0.52654 0.53500 0.54179 0.54431 Alpha virt. eigenvalues -- 0.55071 0.56245 0.57367 0.57473 0.58579 Alpha virt. eigenvalues -- 0.59893 0.60009 0.62305 0.63597 0.64216 Alpha virt. eigenvalues -- 0.64774 0.64980 0.65547 0.69587 0.71127 Alpha virt. eigenvalues -- 0.72457 0.73126 0.75907 0.78697 0.83375 Alpha virt. eigenvalues -- 0.84947 0.87718 0.89654 0.95009 0.96564 Alpha virt. eigenvalues -- 0.98175 0.98526 1.00587 1.04744 1.08699 Alpha virt. eigenvalues -- 1.10134 1.12884 1.28539 1.36677 1.45880 Alpha virt. eigenvalues -- 1.47279 1.58039 1.70278 1.84604 2.30862 Alpha virt. eigenvalues -- 2.79405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.224425 0.469773 -0.071459 -0.023942 -0.175807 0.423774 2 C 0.469773 5.031433 0.519910 -0.051755 -0.023694 -0.046317 3 C -0.071459 0.519910 4.982095 0.519406 -0.071842 -0.031613 4 C -0.023942 -0.051755 0.519406 5.036978 0.469926 -0.046847 5 C -0.175807 -0.023694 -0.071842 0.469926 5.225833 0.424680 6 N 0.423774 -0.046317 -0.031613 -0.046847 0.424680 6.454817 7 H 0.004281 -0.024775 0.331113 -0.025464 0.004234 -0.000162 8 H 0.333793 -0.034253 0.005322 -0.000726 0.004145 -0.026751 9 H -0.021649 0.323002 -0.015878 0.004192 0.000687 0.003295 10 H 0.000672 0.004211 -0.015482 0.321816 -0.021900 0.003333 11 H 0.004228 -0.000752 0.005317 -0.034914 0.332896 -0.026778 12 Ag -0.004848 -0.000467 -0.003876 -0.000154 -0.004202 0.107728 13 Ag -0.000041 -0.000206 -0.000149 -0.000244 -0.000279 -0.005545 14 Ag 0.000345 0.000724 0.000451 0.000527 -0.000266 0.001543 15 Ag 0.000036 0.000066 0.000031 0.000078 0.000065 0.000356 16 Ag 0.000004 -0.000006 0.000008 -0.000001 0.000176 -0.000428 17 Ag -0.000001 0.000000 0.000000 0.000001 0.000000 0.000007 18 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.004281 0.333793 -0.021649 0.000672 0.004228 -0.004848 2 C -0.024775 -0.034253 0.323002 0.004211 -0.000752 -0.000467 3 C 0.331113 0.005322 -0.015878 -0.015482 0.005317 -0.003876 4 C -0.025464 -0.000726 0.004192 0.321816 -0.034914 -0.000154 5 C 0.004234 0.004145 0.000687 -0.021900 0.332896 -0.004202 6 N -0.000162 -0.026751 0.003295 0.003333 -0.026778 0.107728 7 H 0.447469 -0.000060 -0.001894 -0.001873 -0.000061 0.000307 8 H -0.000060 0.463376 0.000630 0.000002 -0.000113 0.002430 9 H -0.001894 0.000630 0.447359 -0.000081 0.000002 0.001022 10 H -0.001873 0.000002 -0.000081 0.453551 0.000745 0.000978 11 H -0.000061 -0.000113 0.000002 0.000745 0.470442 0.001307 12 Ag 0.000307 0.002430 0.001022 0.000978 0.001307 18.474903 13 Ag 0.000003 -0.000279 0.000034 0.000036 0.000157 0.156845 14 Ag -0.000063 -0.000527 -0.000044 0.000033 0.000964 0.068067 15 Ag 0.000001 0.000315 0.000008 -0.000013 -0.000188 0.006908 16 Ag 0.000000 0.000197 0.000004 0.000004 0.000017 0.002634 17 Ag 0.000000 0.000000 0.000000 0.000000 -0.000005 -0.000916 18 Ag 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000069 13 14 15 16 17 18 1 C -0.000041 0.000345 0.000036 0.000004 -0.000001 0.000000 2 C -0.000206 0.000724 0.000066 -0.000006 0.000000 0.000000 3 C -0.000149 0.000451 0.000031 0.000008 0.000000 0.000000 4 C -0.000244 0.000527 0.000078 -0.000001 0.000001 0.000000 5 C -0.000279 -0.000266 0.000065 0.000176 0.000000 0.000000 6 N -0.005545 0.001543 0.000356 -0.000428 0.000007 0.000000 7 H 0.000003 -0.000063 0.000001 0.000000 0.000000 0.000000 8 H -0.000279 -0.000527 0.000315 0.000197 0.000000 0.000001 9 H 0.000034 -0.000044 0.000008 0.000004 0.000000 0.000000 10 H 0.000036 0.000033 -0.000013 0.000004 0.000000 0.000000 11 H 0.000157 0.000964 -0.000188 0.000017 -0.000005 0.000000 12 Ag 0.156845 0.068067 0.006908 0.002634 -0.000916 -0.000069 13 Ag 18.646751 0.119205 -0.005856 0.012798 -0.000334 -0.002040 14 Ag 0.119205 18.555068 0.124478 0.019724 0.000441 0.006207 15 Ag -0.005856 0.124478 18.681525 0.159071 -0.011434 -0.005211 16 Ag 0.012798 0.019724 0.159071 18.600252 0.037593 0.039999 17 Ag -0.000334 0.000441 -0.011434 0.037593 18.622507 0.245023 18 Ag -0.002040 0.006207 -0.005211 0.039999 0.245023 18.601592 Mulliken atomic charges: 1 1 C -0.163586 2 C -0.166894 3 C -0.153356 4 C -0.168878 5 C -0.164654 6 N -0.235094 7 H 0.266945 8 H 0.252496 9 H 0.259311 10 H 0.253971 11 H 0.246736 12 Ag 0.191403 13 Ag 0.079143 14 Ag 0.103124 15 Ag 0.049766 16 Ag 0.127955 17 Ag 0.107116 18 Ag 0.114498 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.088910 2 C 0.092417 3 C 0.113589 4 C 0.085093 5 C 0.082082 6 N -0.235094 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.191403 13 Ag 0.079143 14 Ag 0.103124 15 Ag 0.049766 16 Ag 0.127955 17 Ag 0.107116 18 Ag 0.114498 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.116689 2 C -0.116629 3 C 0.116966 4 C -0.119244 5 C 0.107126 6 N -0.435994 7 H 0.077377 8 H 0.079096 9 H 0.073808 10 H 0.068243 11 H 0.073159 12 Ag 0.397377 13 Ag 0.020863 14 Ag 0.167705 15 Ag -0.032913 16 Ag 0.151351 17 Ag 0.113449 18 Ag 0.141573 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.195785 2 C -0.042821 3 C 0.194343 4 C -0.051001 5 C 0.180285 6 N -0.435994 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.397377 13 Ag 0.020863 14 Ag 0.167705 15 Ag -0.032913 16 Ag 0.151351 17 Ag 0.113449 18 Ag 0.141573 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 32802.9027 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 22.7063 Y= 0.4509 Z= -12.3183 Tot= 25.8364 Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.9004 YY= -146.6878 ZZ= -72.7410 XY= -8.2330 XZ= -114.5753 YZ= 9.7288 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 86.4099 YY= -80.1783 ZZ= -6.2315 XY= -8.2330 XZ= -114.5753 YZ= 9.7288 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -964.7675 YYY= 124.8018 ZZZ= 948.5574 XYY= -770.0146 XXY= -40.3799 XXZ= -505.5545 XZZ= -206.0066 YZZ= -7.7100 YYZ= 460.1607 XYZ= 56.4179 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-23114.7611 YYYY= -1497.1855 ZZZZ=-11177.4762 XXXY= 1061.4109 XXXZ= 1492.4781 YYYX= 1490.7166 YYYZ= -739.8882 ZZZX= 6502.0183 ZZZY= -300.2565 XXYY= -5780.9510 XXZZ= -2831.1216 YYZZ= -2397.1904 XXYZ= 199.3819 YYXZ= 3131.7672 ZZXY= -20.3925 N-N= 1.664616798751D+03 E-N=-6.076071933071D+03 KE= 6.246903806814D+02 Exact polarizability: 404.584 -17.913 270.693 -88.724 -11.784 359.976 Approx polarizability: 581.878 -4.824 506.403 -83.864 -35.267 608.076 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jul 18 06:20:07 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole = 8.93334531D+00 1.77393073D-01-4.84641051D+00 Polarizability= 4.04583986D+02-1.79128388D+01 2.70692557D+02 -8.87243315D+01-1.17838335D+01 3.59976461D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181689 -0.000468324 0.000085681 2 6 0.000121863 -0.000175857 0.000004223 3 6 -0.000091072 -0.000060767 0.000273528 4 6 0.000391045 -0.000051641 -0.000301021 5 6 -0.000029325 0.000348104 0.000352618 6 7 0.000714385 -0.000127209 -0.000862115 7 1 -0.000184404 -0.000016791 -0.000153199 8 1 -0.000277016 0.000027348 0.000039615 9 1 -0.000180517 0.000127840 -0.000126732 10 1 -0.000245335 0.000034470 -0.000065042 11 1 -0.000156722 0.000126987 -0.000050456 12 47 -0.000523793 0.000153969 0.001371621 13 47 0.000274815 -0.000250692 -0.000218300 14 47 -0.001285397 0.000758606 -0.000775169 15 47 0.000577390 -0.000132866 -0.000163305 16 47 -0.000462699 -0.000472573 0.001056985 17 47 -0.000200060 -0.000115458 -0.000335315 18 47 -0.000151195 0.000294854 -0.000133617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371621 RMS 0.000427852 Leave Link 716 at Fri Jul 18 06:20:18 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Fri Jul 18 06:20:30 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /share/apps//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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.4352073904 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 06:20:40 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 225 225 225 225. Leave Link 302 at Fri Jul 18 06:20:56 2008, MaxMem= 1009254400 cpu: 17.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1658.2536160302 hartrees. Leave Link 303 at Fri Jul 18 06:21:07 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Fri Jul 18 06:21:18 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.69358688264 DIIS: error= 1.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.69358688264 IErMin= 1 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.099 Goal= None Shift= 0.000 GapD= 0.099 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.37D-04 MaxDP=7.98D-03 OVMax= 4.71D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.69395431241 Delta-E= -0.000367429767 Rises=F Damp=T DIIS: error= 2.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.69395431241 IErMin= 2 ErrMin= 2.88D-04 ErrMax= 2.88D-04 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 Coeff-Com: -0.176D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.175D-01 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=1.87D-03 DE=-3.67D-04 OVMax= 1.34D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.69429025449 Delta-E= -0.000335942084 Rises=F Damp=F DIIS: error= 3.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.69429025449 IErMin= 2 ErrMin= 2.88D-04 ErrMax= 3.01D-04 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.92D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03 Coeff-Com: -0.505D-01 0.464D+00 0.586D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.504D-01 0.463D+00 0.587D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.17D-05 MaxDP=8.60D-04 DE=-3.36D-04 OVMax= 1.74D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.69430145666 Delta-E= -0.000011202167 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.69430145666 IErMin= 4 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 2.48D-06 BMatP= 1.17D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: 0.475D-02 0.488D-01 0.306D+00 0.640D+00 Coeff-En: 0.000D+00 0.000D+00 0.162D+00 0.838D+00 Coeff: 0.474D-02 0.487D-01 0.306D+00 0.641D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=3.95D-04 DE=-1.12D-05 OVMax= 9.28D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.69430385336 Delta-E= -0.000002396700 Rises=F Damp=F DIIS: error= 6.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.69430385336 IErMin= 5 ErrMin= 6.15D-05 ErrMax= 6.15D-05 EMaxC= 1.00D-01 BMatC= 6.15D-07 BMatP= 2.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.854D-02-0.144D-01 0.137D+00 0.413D+00 0.455D+00 Coeff: 0.854D-02-0.144D-01 0.137D+00 0.413D+00 0.455D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.23D-06 MaxDP=2.19D-04 DE=-2.40D-06 OVMax= 2.24D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.69430453836 Delta-E= -0.000000684996 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.69430453836 IErMin= 6 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 6.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D-02-0.150D-01 0.404D-01 0.163D+00 0.247D+00 0.558D+00 Coeff: 0.557D-02-0.150D-01 0.404D-01 0.163D+00 0.247D+00 0.558D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=5.68D-05 DE=-6.85D-07 OVMax= 6.21D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.69430457186 Delta-E= -0.000000033501 Rises=F Damp=F DIIS: error= 6.97D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.69430457186 IErMin= 7 ErrMin= 6.97D-06 ErrMax= 6.97D-06 EMaxC= 1.00D-01 BMatC= 6.87D-09 BMatP= 3.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-02-0.719D-02 0.411D-02 0.417D-01 0.885D-01 0.343D+00 Coeff-Com: 0.527D+00 Coeff: 0.239D-02-0.719D-02 0.411D-02 0.417D-01 0.885D-01 0.343D+00 Coeff: 0.527D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.67D-07 MaxDP=1.88D-05 DE=-3.35D-08 OVMax= 3.51D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.69430457907 Delta-E= -0.000000007214 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.69430457907 IErMin= 8 ErrMin= 2.28D-06 ErrMax= 2.28D-06 EMaxC= 1.00D-01 BMatC= 5.13D-10 BMatP= 6.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-03-0.214D-02-0.279D-02 0.299D-02 0.202D-01 0.113D+00 Coeff-Com: 0.284D+00 0.584D+00 Coeff: 0.637D-03-0.214D-02-0.279D-02 0.299D-02 0.202D-01 0.113D+00 Coeff: 0.284D+00 0.584D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=4.49D-06 DE=-7.21D-09 OVMax= 1.08D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.69430457971 Delta-E= -0.000000000633 Rises=F Damp=F DIIS: error= 5.44D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.69430457971 IErMin= 9 ErrMin= 5.44D-07 ErrMax= 5.44D-07 EMaxC= 1.00D-01 BMatC= 3.76D-11 BMatP= 5.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03-0.463D-03-0.144D-02-0.191D-02 0.289D-02 0.224D-01 Coeff-Com: 0.926D-01 0.281D+00 0.605D+00 Coeff: 0.131D-03-0.463D-03-0.144D-02-0.191D-02 0.289D-02 0.224D-01 Coeff: 0.926D-01 0.281D+00 0.605D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.97D-08 MaxDP=1.44D-06 DE=-6.33D-10 OVMax= 3.76D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.69430457976 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.69430457976 IErMin=10 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 3.51D-12 BMatP= 3.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-04-0.423D-04-0.241D-03-0.948D-03-0.350D-03-0.723D-03 Coeff-Com: 0.106D-01 0.472D-01 0.273D+00 0.671D+00 Coeff: 0.218D-04-0.423D-04-0.241D-03-0.948D-03-0.350D-03-0.723D-03 Coeff: 0.106D-01 0.472D-01 0.273D+00 0.671D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=5.50D-07 DE=-5.50D-11 OVMax= 1.31D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.69430457976 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.74D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.69430457976 IErMin=11 ErrMin= 2.74D-08 ErrMax= 2.74D-08 EMaxC= 1.00D-01 BMatC= 1.53D-13 BMatP= 3.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-05 0.546D-05-0.204D-04-0.272D-03-0.407D-03-0.171D-02 Coeff-Com: -0.146D-02 0.566D-03 0.603D-01 0.253D+00 0.690D+00 Coeff: 0.205D-05 0.546D-05-0.204D-04-0.272D-03-0.407D-03-0.171D-02 Coeff: -0.146D-02 0.566D-03 0.603D-01 0.253D+00 0.690D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.52D-09 MaxDP=1.42D-07 DE= 1.82D-12 OVMax= 3.23D-07 SCF Done: E(RB+HF-LYP) = -1268.69430458 A.U. after 11 cycles Convg = 0.5517D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.247028649814D+02 PE=-6.069855421738D+03 EE= 2.518204636147D+03 Leave Link 502 at Fri Jul 18 06:23:13 2008, MaxMem= 1009254400 cpu: 415.4 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 87 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 87 NOB= 87 NVA= 131 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.94973926D-01 Leave Link 801 at Fri Jul 18 06:23:24 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri Jul 18 06:23:43 2008, MaxMem= 1009254400 cpu: 31.5 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Jul 18 06:23:54 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 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. 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 Fri Jul 18 06:29:36 2008, MaxMem= 1009254400 cpu: 1321.2 (Enter /share/apps//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= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 366095196. 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. 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. 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. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 6.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 51 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.402946D+03 2 -0.212295D+02 0.267600D+03 3 -0.837064D+02 -0.107599D+02 0.356292D+03 Isotropic polarizability for W= 0.000000 342.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jul 18 06:34:24 2008, MaxMem= 1009254400 cpu: 1105.2 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.47713 -10.35019 -10.34951 -10.32720 -10.31895 Alpha occ. eigenvalues -- -10.31806 -3.69683 -3.69636 -3.69249 -3.69246 Alpha occ. eigenvalues -- -3.68798 -3.68588 -3.67925 -2.33998 -2.33633 Alpha occ. eigenvalues -- -2.33607 -2.33474 -2.33381 -2.33327 -2.33273 Alpha occ. eigenvalues -- -2.33232 -2.33124 -2.33017 -2.33008 -2.32975 Alpha occ. eigenvalues -- -2.32824 -2.32693 -2.32549 -2.32423 -2.32395 Alpha occ. eigenvalues -- -2.32198 -2.31954 -2.31785 -2.31549 -1.07150 Alpha occ. eigenvalues -- -0.92004 -0.88320 -0.75031 -0.74464 -0.64669 Alpha occ. eigenvalues -- -0.59982 -0.58358 -0.54992 -0.53143 -0.51828 Alpha occ. eigenvalues -- -0.48158 -0.46906 -0.46253 -0.45436 -0.45046 Alpha occ. eigenvalues -- -0.44681 -0.44542 -0.44155 -0.43585 -0.43434 Alpha occ. eigenvalues -- -0.43340 -0.42937 -0.42712 -0.42570 -0.42473 Alpha occ. eigenvalues -- -0.42307 -0.42149 -0.41762 -0.41594 -0.41452 Alpha occ. eigenvalues -- -0.41310 -0.41087 -0.40996 -0.40921 -0.40905 Alpha occ. eigenvalues -- -0.40800 -0.40596 -0.40330 -0.40102 -0.40056 Alpha occ. eigenvalues -- -0.39794 -0.39690 -0.39380 -0.39079 -0.38973 Alpha occ. eigenvalues -- -0.38796 -0.38009 -0.37861 -0.36584 -0.33605 Alpha occ. eigenvalues -- -0.31068 -0.27645 Alpha virt. eigenvalues -- -0.18147 -0.16898 -0.16071 -0.15015 -0.14245 Alpha virt. eigenvalues -- -0.13004 -0.11624 -0.10093 -0.08972 -0.08803 Alpha virt. eigenvalues -- -0.07670 -0.07326 -0.05705 -0.05601 -0.04996 Alpha virt. eigenvalues -- -0.03890 -0.03494 -0.02616 -0.02499 -0.01827 Alpha virt. eigenvalues -- -0.01153 -0.00960 -0.00406 -0.00030 0.00417 Alpha virt. eigenvalues -- 0.00957 0.01316 0.02066 0.02260 0.02696 Alpha virt. eigenvalues -- 0.03386 0.03788 0.04523 0.04825 0.04889 Alpha virt. eigenvalues -- 0.05539 0.05898 0.06013 0.06595 0.06997 Alpha virt. eigenvalues -- 0.07357 0.07616 0.07958 0.09247 0.09583 Alpha virt. eigenvalues -- 0.11447 0.12422 0.12543 0.13131 0.14544 Alpha virt. eigenvalues -- 0.15271 0.16198 0.16621 0.18718 0.19263 Alpha virt. eigenvalues -- 0.20221 0.21034 0.22803 0.23847 0.24461 Alpha virt. eigenvalues -- 0.25138 0.27187 0.28773 0.29760 0.30296 Alpha virt. eigenvalues -- 0.31578 0.32663 0.34692 0.36017 0.36744 Alpha virt. eigenvalues -- 0.40127 0.42525 0.43559 0.44009 0.44607 Alpha virt. eigenvalues -- 0.45345 0.47159 0.47385 0.47451 0.49033 Alpha virt. eigenvalues -- 0.49212 0.49901 0.51619 0.53621 0.54504 Alpha virt. eigenvalues -- 0.54876 0.55587 0.56634 0.57017 0.57827 Alpha virt. eigenvalues -- 0.58577 0.59971 0.61068 0.61843 0.62473 Alpha virt. eigenvalues -- 0.63209 0.64542 0.66277 0.66651 0.68200 Alpha virt. eigenvalues -- 0.69306 0.69622 0.70736 0.71986 0.75044 Alpha virt. eigenvalues -- 0.76429 0.77220 0.79662 0.83132 0.86915 Alpha virt. eigenvalues -- 0.89217 0.90831 0.94356 0.95906 0.98383 Alpha virt. eigenvalues -- 0.99557 1.01620 1.02253 1.05794 1.09917 Alpha virt. eigenvalues -- 1.11933 1.15564 1.29773 1.38078 1.49554 Alpha virt. eigenvalues -- 1.53005 1.59876 1.74456 1.89091 2.35202 Alpha virt. eigenvalues -- 2.82221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.227257 0.465596 -0.072511 -0.022984 -0.178998 0.429253 2 C 0.465596 5.048534 0.520594 -0.053294 -0.022999 -0.047216 3 C -0.072511 0.520594 4.989363 0.520758 -0.071847 -0.031929 4 C -0.022984 -0.053294 0.520758 5.043070 0.465796 -0.046850 5 C -0.178998 -0.022999 -0.071847 0.465796 5.224347 0.429111 6 N 0.429253 -0.047216 -0.031929 -0.046850 0.429111 6.447388 7 H 0.004234 -0.025400 0.329265 -0.024763 0.004266 -0.000166 8 H 0.334118 -0.037050 0.005236 -0.000829 0.004554 -0.025931 9 H -0.020950 0.320584 -0.016092 0.004268 0.000675 0.003376 10 H 0.000697 0.004236 -0.016429 0.321612 -0.020688 0.003321 11 H 0.004529 -0.000794 0.005273 -0.036335 0.334698 -0.026169 12 Ag -0.004195 -0.000869 -0.003832 -0.000519 -0.003371 0.094434 13 Ag -0.000123 -0.000206 -0.000140 -0.000240 -0.000296 -0.005822 14 Ag 0.000167 0.000952 0.000446 0.000685 -0.000518 0.003559 15 Ag -0.000034 0.000036 0.000031 0.000084 0.000103 0.000320 16 Ag -0.000028 -0.000013 0.000005 -0.000002 0.000174 -0.000371 17 Ag -0.000001 0.000000 0.000000 0.000001 0.000001 0.000008 18 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 C 0.004234 0.334118 -0.020950 0.000697 0.004529 -0.004195 2 C -0.025400 -0.037050 0.320584 0.004236 -0.000794 -0.000869 3 C 0.329265 0.005236 -0.016092 -0.016429 0.005273 -0.003832 4 C -0.024763 -0.000829 0.004268 0.321612 -0.036335 -0.000519 5 C 0.004266 0.004554 0.000675 -0.020688 0.334698 -0.003371 6 N -0.000166 -0.025931 0.003376 0.003321 -0.026169 0.094434 7 H 0.459142 -0.000063 -0.001787 -0.001804 -0.000062 0.000332 8 H -0.000063 0.464468 0.000840 0.000002 -0.000104 0.003101 9 H -0.001787 0.000840 0.459301 -0.000082 0.000002 0.001134 10 H -0.001804 0.000002 -0.000082 0.453859 0.000773 0.000991 11 H -0.000062 -0.000104 0.000002 0.000773 0.461162 0.001376 12 Ag 0.000332 0.003101 0.001134 0.000991 0.001376 18.506955 13 Ag 0.000004 -0.000227 0.000034 0.000034 0.000175 0.172151 14 Ag -0.000058 -0.000779 -0.000069 0.000019 0.000717 0.060965 15 Ag 0.000000 0.000323 0.000010 -0.000013 -0.000178 0.006557 16 Ag 0.000000 0.000194 0.000004 0.000003 0.000010 0.002728 17 Ag 0.000000 0.000000 0.000000 0.000000 -0.000005 -0.000981 18 Ag 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000131 13 14 15 16 17 18 1 C -0.000123 0.000167 -0.000034 -0.000028 -0.000001 0.000000 2 C -0.000206 0.000952 0.000036 -0.000013 0.000000 0.000000 3 C -0.000140 0.000446 0.000031 0.000005 0.000000 0.000000 4 C -0.000240 0.000685 0.000084 -0.000002 0.000001 0.000000 5 C -0.000296 -0.000518 0.000103 0.000174 0.000001 0.000000 6 N -0.005822 0.003559 0.000320 -0.000371 0.000008 0.000001 7 H 0.000004 -0.000058 0.000000 0.000000 0.000000 0.000000 8 H -0.000227 -0.000779 0.000323 0.000194 0.000000 0.000001 9 H 0.000034 -0.000069 0.000010 0.000004 0.000000 0.000000 10 H 0.000034 0.000019 -0.000013 0.000003 0.000000 0.000000 11 H 0.000175 0.000717 -0.000178 0.000010 -0.000005 0.000000 12 Ag 0.172151 0.060965 0.006557 0.002728 -0.000981 -0.000131 13 Ag 18.684491 0.098833 -0.005804 0.012922 -0.000290 -0.001738 14 Ag 0.098833 18.560456 0.143119 0.023265 -0.000804 0.004330 15 Ag -0.005804 0.143119 18.662574 0.145851 -0.009989 -0.004856 16 Ag 0.012922 0.023265 0.145851 18.574507 0.053895 0.055404 17 Ag -0.000290 -0.000804 -0.009989 0.053895 18.579290 0.234726 18 Ag -0.001738 0.004330 -0.004856 0.055404 0.234726 18.571330 Mulliken atomic charges: 1 1 C -0.166028 2 C -0.172691 3 C -0.158190 4 C -0.170459 5 C -0.165009 6 N -0.226317 7 H 0.256860 8 H 0.252145 9 H 0.248752 10 H 0.253471 11 H 0.254932 12 Ag 0.163173 13 Ag 0.046244 14 Ag 0.104714 15 Ag 0.061868 16 Ag 0.131453 17 Ag 0.144149 18 Ag 0.140934 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.086116 2 C 0.076061 3 C 0.098670 4 C 0.083012 5 C 0.089924 6 N -0.226317 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.163173 13 Ag 0.046244 14 Ag 0.104714 15 Ag 0.061868 16 Ag 0.131453 17 Ag 0.144149 18 Ag 0.140934 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.117408 2 C -0.118727 3 C 0.107173 4 C -0.117886 5 C 0.111093 6 N -0.424456 7 H 0.066103 8 H 0.078489 9 H 0.062499 10 H 0.067182 11 H 0.079896 12 Ag 0.369929 13 Ag -0.025596 14 Ag 0.161947 15 Ag -0.025274 16 Ag 0.167328 17 Ag 0.156947 18 Ag 0.165946 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.195897 2 C -0.056228 3 C 0.173276 4 C -0.050704 5 C 0.190989 6 N -0.424456 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.369929 13 Ag -0.025596 14 Ag 0.161947 15 Ag -0.025274 16 Ag 0.167328 17 Ag 0.156947 18 Ag 0.165946 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 32767.2094 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 26.5732 Y= 0.2644 Z= -13.1442 Tot= 29.6475 Quadrupole moment (field-independent basis, Debye-Ang): XX= 63.1701 YY= -146.0619 ZZ= -68.6280 XY= -9.7424 XZ= -132.1001 YZ= 10.1844 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 113.6767 YY= -95.5553 ZZ= -18.1214 XY= -9.7424 XZ= -132.1001 YZ= 10.1844 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -499.5786 YYY= 123.1468 ZZZ= 910.7662 XYY= -756.9826 XXY= -59.0913 XXZ= -718.0252 XZZ= -101.2046 YZZ= -11.8388 YYZ= 456.1777 XYZ= 62.1219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-18178.1423 YYYY= -1490.4699 ZZZZ=-10906.3097 XXXY= 872.6391 XXXZ= -845.4770 YYYX= 1475.8383 YYYZ= -735.9223 ZZZX= 5839.1318 ZZZY= -277.6835 XXYY= -5644.6600 XXZZ= -1596.1932 YYZZ= -2377.8966 XXYZ= 256.8570 YYXZ= 3079.1460 ZZXY= -49.9050 N-N= 1.658253616030D+03 E-N=-6.069855410827D+03 KE= 6.247028649814D+02 Exact polarizability: 402.946 -21.229 267.600 -83.706 -10.760 356.292 Approx polarizability: 579.995 -11.847 497.647 -74.357 -33.701 599.474 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jul 18 06:34:36 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole = 1.04547070D+01 1.04033133D-01-5.17133557D+00 Polarizability= 4.02945984D+02-2.12294816D+01 2.67600115D+02 -8.37063654D+01-1.07598931D+01 3.56291943D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182457 0.000445219 -0.000095929 2 6 -0.000136426 0.000167764 -0.000012975 3 6 0.000077951 0.000059539 -0.000265005 4 6 -0.000387089 0.000038637 0.000307124 5 6 0.000052010 -0.000330161 -0.000334044 6 7 -0.000692536 0.000124529 0.000860828 7 1 0.000180089 0.000002560 0.000172943 8 1 0.000271699 -0.000030693 -0.000048460 9 1 0.000170241 -0.000148218 0.000129589 10 1 0.000253739 -0.000043862 0.000080117 11 1 0.000163139 -0.000126745 0.000058411 12 47 0.000488746 -0.000155325 -0.001307927 13 47 -0.000343939 0.000279742 0.000136489 14 47 0.001253166 -0.000738755 0.000776804 15 47 -0.000569957 0.000096810 0.000206406 16 47 0.000496949 0.000499433 -0.001121469 17 47 0.000259072 0.000178963 0.000346721 18 47 0.000170414 -0.000319438 0.000110378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307927 RMS 0.000426019 Leave Link 716 at Fri Jul 18 06:34:47 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Fri Jul 18 06:34:58 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.4352073904 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 06:35:09 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 225 225 225 225. Leave Link 302 at Fri Jul 18 06:35:24 2008, MaxMem= 1009254400 cpu: 17.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1661.3326134628 hartrees. Leave Link 303 at Fri Jul 18 06:35:35 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Fri Jul 18 06:35:46 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67499749620 DIIS: error= 1.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67499749620 IErMin= 1 ErrMin= 1.13D-03 ErrMax= 1.13D-03 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 GapD= 0.086 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.08D-04 MaxDP=1.27D-02 OVMax= 3.04D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.67520650457 Delta-E= -0.000209008373 Rises=F Damp=T DIIS: error= 4.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67520650457 IErMin= 2 ErrMin= 4.05D-04 ErrMax= 4.05D-04 EMaxC= 1.00D-01 BMatC= 2.56D-05 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 Coeff-Com: 0.204D+00 0.796D+00 Coeff-En: 0.636D-01 0.936D+00 Coeff: 0.203D+00 0.797D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.85D-05 MaxDP=1.68D-03 DE=-2.09D-04 OVMax= 1.13D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.67546138051 Delta-E= -0.000254875940 Rises=F Damp=F DIIS: error= 2.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67546138051 IErMin= 3 ErrMin= 2.52D-04 ErrMax= 2.52D-04 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 2.56D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 Coeff-Com: 0.698D-01 0.369D+00 0.561D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.697D-01 0.368D+00 0.562D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.06D-05 MaxDP=6.11D-04 DE=-2.55D-04 OVMax= 1.63D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67547653759 Delta-E= -0.000015157077 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67547653759 IErMin= 4 ErrMin= 1.37D-04 ErrMax= 1.37D-04 EMaxC= 1.00D-01 BMatC= 8.07D-07 BMatP= 1.29D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: 0.271D-01 0.365D-01 0.197D+00 0.739D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.271D-01 0.364D-01 0.197D+00 0.740D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=2.42D-04 DE=-1.52D-05 OVMax= 7.30D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67547734327 Delta-E= -0.000000805684 Rises=F Damp=F DIIS: error= 6.58D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67547734327 IErMin= 5 ErrMin= 6.58D-05 ErrMax= 6.58D-05 EMaxC= 1.00D-01 BMatC= 3.26D-07 BMatP= 8.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-01-0.800D-02 0.713D-01 0.465D+00 0.460D+00 Coeff: 0.120D-01-0.800D-02 0.713D-01 0.465D+00 0.460D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.25D-06 MaxDP=1.37D-04 DE=-8.06D-07 OVMax= 2.40D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.67547776642 Delta-E= -0.000000423151 Rises=F Damp=F DIIS: error= 6.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67547776642 IErMin= 6 ErrMin= 6.80D-06 ErrMax= 6.80D-06 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 3.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-02-0.990D-02 0.115D-02 0.131D+00 0.208D+00 0.665D+00 Coeff: 0.335D-02-0.990D-02 0.115D-02 0.131D+00 0.208D+00 0.665D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=3.28D-05 DE=-4.23D-07 OVMax= 6.59D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67547778304 Delta-E= -0.000000016616 Rises=F Damp=F DIIS: error= 5.93D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67547778304 IErMin= 7 ErrMin= 5.93D-06 ErrMax= 5.93D-06 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.632D-02-0.344D-02 0.610D-01 0.110D+00 0.436D+00 Coeff-Com: 0.401D+00 Coeff: 0.166D-02-0.632D-02-0.344D-02 0.610D-01 0.110D+00 0.436D+00 Coeff: 0.401D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=1.83D-05 DE=-1.66D-08 OVMax= 1.85D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.67547778666 Delta-E= -0.000000003623 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67547778666 IErMin= 8 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 3.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-03-0.161D-02-0.182D-02 0.736D-02 0.186D-01 0.102D+00 Coeff-Com: 0.197D+00 0.678D+00 Coeff: 0.331D-03-0.161D-02-0.182D-02 0.736D-02 0.186D-01 0.102D+00 Coeff: 0.197D+00 0.678D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=3.07D-06 DE=-3.62D-09 OVMax= 5.58D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67547778688 Delta-E= -0.000000000219 Rises=F Damp=F DIIS: error= 3.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67547778688 IErMin= 9 ErrMin= 3.10D-07 ErrMax= 3.10D-07 EMaxC= 1.00D-01 BMatC= 2.28D-11 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-04-0.242D-03-0.566D-03-0.230D-02-0.913D-03 0.872D-02 Coeff-Com: 0.619D-01 0.358D+00 0.576D+00 Coeff: 0.324D-04-0.242D-03-0.566D-03-0.230D-02-0.913D-03 0.872D-02 Coeff: 0.619D-01 0.358D+00 0.576D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.70D-08 MaxDP=1.21D-06 DE=-2.19D-10 OVMax= 2.24D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67547778690 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 4.38D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67547778690 IErMin=10 ErrMin= 4.38D-08 ErrMax= 4.38D-08 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 2.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-05 0.152D-04-0.914D-04-0.152D-02-0.157D-02-0.447D-02 Coeff-Com: 0.882D-02 0.839D-01 0.250D+00 0.665D+00 Coeff: -0.469D-05 0.152D-04-0.914D-04-0.152D-02-0.157D-02-0.447D-02 Coeff: 0.882D-02 0.839D-01 0.250D+00 0.665D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=4.19D-07 DE=-2.23D-11 OVMax= 1.44D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.67547778691 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.46D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.67547778691 IErMin=11 ErrMin= 2.46D-08 ErrMax= 2.46D-08 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 1.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-05 0.216D-04 0.175D-04-0.364D-03-0.510D-03-0.245D-02 Coeff-Com: -0.190D-02-0.281D-02 0.320D-01 0.279D+00 0.698D+00 Coeff: -0.258D-05 0.216D-04 0.175D-04-0.364D-03-0.510D-03-0.245D-02 Coeff: -0.190D-02-0.281D-02 0.320D-01 0.279D+00 0.698D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.23D-09 MaxDP=1.32D-07 DE=-3.64D-12 OVMax= 4.74D-07 SCF Done: E(RB+HF-LYP) = -1268.67547779 A.U. after 11 cycles Convg = 0.5235D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246990606908D+02 PE=-6.072855694108D+03 EE= 2.518148542168D+03 Leave Link 502 at Fri Jul 18 06:37:41 2008, MaxMem= 1009254400 cpu: 415.3 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 87 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 87 NOB= 87 NVA= 131 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.87129401D-01 Leave Link 801 at Fri Jul 18 06:37:52 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri Jul 18 06:38:11 2008, MaxMem= 1009254400 cpu: 31.6 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Jul 18 06:38:22 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 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. 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 Fri Jul 18 06:44:05 2008, MaxMem= 1009254400 cpu: 1322.9 (Enter /share/apps//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= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 366095196. 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. 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. 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. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 8.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 51 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.403843D+03 2 -0.178137D+02 0.269320D+03 3 -0.864056D+02 -0.115165D+02 0.356435D+03 Isotropic polarizability for W= 0.000000 343.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jul 18 06:48:53 2008, MaxMem= 1009254400 cpu: 1105.7 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.48750 -10.36060 -10.35846 -10.33587 -10.32872 Alpha occ. eigenvalues -- -10.32620 -3.72344 -3.72296 -3.71515 -3.70701 Alpha occ. eigenvalues -- -3.70599 -3.70172 -3.69939 -2.36653 -2.36272 Alpha occ. eigenvalues -- -2.36262 -2.36124 -2.36035 -2.35993 -2.35520 Alpha occ. eigenvalues -- -2.35282 -2.35229 -2.34777 -2.34619 -2.34564 Alpha occ. eigenvalues -- -2.34468 -2.34458 -2.34208 -2.34143 -2.34019 Alpha occ. eigenvalues -- -2.33957 -2.33802 -2.33783 -2.33567 -1.08140 Alpha occ. eigenvalues -- -0.92908 -0.89262 -0.75975 -0.75374 -0.65604 Alpha occ. eigenvalues -- -0.60917 -0.59257 -0.55923 -0.54091 -0.52815 Alpha occ. eigenvalues -- -0.49158 -0.49064 -0.48127 -0.47804 -0.47134 Alpha occ. eigenvalues -- -0.46878 -0.46635 -0.46206 -0.45862 -0.45689 Alpha occ. eigenvalues -- -0.45347 -0.45072 -0.44984 -0.44687 -0.44312 Alpha occ. eigenvalues -- -0.44161 -0.44070 -0.43961 -0.43657 -0.43568 Alpha occ. eigenvalues -- -0.43463 -0.43394 -0.43385 -0.42963 -0.42791 Alpha occ. eigenvalues -- -0.42696 -0.42212 -0.42157 -0.41973 -0.41760 Alpha occ. eigenvalues -- -0.41626 -0.41565 -0.41265 -0.41145 -0.40941 Alpha occ. eigenvalues -- -0.40519 -0.39572 -0.38938 -0.37947 -0.35823 Alpha occ. eigenvalues -- -0.33083 -0.29616 Alpha virt. eigenvalues -- -0.20903 -0.18944 -0.17772 -0.16248 -0.15997 Alpha virt. eigenvalues -- -0.13927 -0.13420 -0.12518 -0.11215 -0.10466 Alpha virt. eigenvalues -- -0.10373 -0.09326 -0.07581 -0.07167 -0.06474 Alpha virt. eigenvalues -- -0.06152 -0.05917 -0.04405 -0.04087 -0.03799 Alpha virt. eigenvalues -- -0.03505 -0.02998 -0.02677 -0.02135 -0.01486 Alpha virt. eigenvalues -- -0.01034 -0.00241 0.00201 0.00471 0.00819 Alpha virt. eigenvalues -- 0.01217 0.01965 0.02323 0.02845 0.03248 Alpha virt. eigenvalues -- 0.03825 0.03977 0.04470 0.04649 0.04898 Alpha virt. eigenvalues -- 0.05433 0.06193 0.06423 0.07762 0.08315 Alpha virt. eigenvalues -- 0.09610 0.09967 0.10766 0.11535 0.13230 Alpha virt. eigenvalues -- 0.13669 0.13834 0.15663 0.16873 0.18095 Alpha virt. eigenvalues -- 0.18965 0.19508 0.21840 0.22309 0.23162 Alpha virt. eigenvalues -- 0.24221 0.26249 0.27719 0.28929 0.29268 Alpha virt. eigenvalues -- 0.30644 0.31715 0.33464 0.35042 0.35694 Alpha virt. eigenvalues -- 0.39075 0.40469 0.41285 0.41973 0.42361 Alpha virt. eigenvalues -- 0.43072 0.45060 0.45231 0.46402 0.47418 Alpha virt. eigenvalues -- 0.47711 0.48291 0.49817 0.51789 0.52806 Alpha virt. eigenvalues -- 0.53671 0.53907 0.54925 0.55445 0.56229 Alpha virt. eigenvalues -- 0.56701 0.58780 0.59011 0.59824 0.60004 Alpha virt. eigenvalues -- 0.61593 0.62430 0.64630 0.64933 0.66408 Alpha virt. eigenvalues -- 0.66968 0.67436 0.68285 0.70696 0.73260 Alpha virt. eigenvalues -- 0.74602 0.75304 0.77910 0.81080 0.85263 Alpha virt. eigenvalues -- 0.87191 0.89360 0.92059 0.95097 0.97220 Alpha virt. eigenvalues -- 0.98737 1.00104 1.01076 1.04917 1.09040 Alpha virt. eigenvalues -- 1.10879 1.14005 1.28856 1.37097 1.47781 Alpha virt. eigenvalues -- 1.50238 1.58766 1.72697 1.86983 2.33274 Alpha virt. eigenvalues -- 2.80776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223056 0.467082 -0.071367 -0.023476 -0.177986 0.426732 2 C 0.467082 5.034749 0.520851 -0.052779 -0.023027 -0.046279 3 C -0.071367 0.520851 4.986941 0.519816 -0.072609 -0.031827 4 C -0.023476 -0.052779 0.519816 5.049285 0.467109 -0.047505 5 C -0.177986 -0.023027 -0.072609 0.467109 5.228146 0.428417 6 N 0.426732 -0.046279 -0.031827 -0.047505 0.428417 6.449878 7 H 0.004307 -0.024221 0.329891 -0.025981 0.004201 -0.000165 8 H 0.335039 -0.035108 0.005292 -0.000751 0.004339 -0.026332 9 H -0.020815 0.323006 -0.016557 0.004207 0.000705 0.003283 10 H 0.000662 0.004264 -0.015561 0.319959 -0.021449 0.003392 11 H 0.004517 -0.000826 0.005257 -0.036905 0.333017 -0.026216 12 Ag -0.004313 -0.000721 -0.003859 -0.000376 -0.003672 0.098795 13 Ag -0.000028 -0.000199 -0.000142 -0.000250 -0.000360 -0.005736 14 Ag 0.000332 0.000882 0.000455 0.000604 -0.000565 0.002826 15 Ag -0.000007 0.000047 0.000028 0.000085 0.000097 0.000324 16 Ag -0.000010 -0.000009 0.000006 -0.000001 0.000168 -0.000369 17 Ag -0.000001 0.000000 0.000000 0.000001 0.000000 0.000008 18 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 C 0.004307 0.335039 -0.020815 0.000662 0.004517 -0.004313 2 C -0.024221 -0.035108 0.323006 0.004264 -0.000826 -0.000721 3 C 0.329891 0.005292 -0.016557 -0.015561 0.005257 -0.003859 4 C -0.025981 -0.000751 0.004207 0.319959 -0.036905 -0.000376 5 C 0.004201 0.004339 0.000705 -0.021449 0.333017 -0.003672 6 N -0.000165 -0.026332 0.003283 0.003392 -0.026216 0.098795 7 H 0.455394 -0.000060 -0.001851 -0.001799 -0.000064 0.000326 8 H -0.000060 0.456440 0.000637 0.000002 -0.000106 0.002419 9 H -0.001851 0.000637 0.446880 -0.000082 0.000002 0.001032 10 H -0.001799 0.000002 -0.000082 0.462403 0.000902 0.001048 11 H -0.000064 -0.000106 0.000002 0.000902 0.471806 0.001748 12 Ag 0.000326 0.002419 0.001032 0.001048 0.001748 18.495962 13 Ag 0.000004 -0.000246 0.000032 0.000037 0.000191 0.166802 14 Ag -0.000061 -0.000677 -0.000056 0.000025 0.000840 0.064571 15 Ag 0.000001 0.000305 0.000009 -0.000014 -0.000185 0.006646 16 Ag 0.000000 0.000182 0.000004 0.000003 0.000018 0.002640 17 Ag 0.000000 0.000000 0.000000 0.000000 -0.000005 -0.000925 18 Ag 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000095 13 14 15 16 17 18 1 C -0.000028 0.000332 -0.000007 -0.000010 -0.000001 0.000000 2 C -0.000199 0.000882 0.000047 -0.000009 0.000000 0.000000 3 C -0.000142 0.000455 0.000028 0.000006 0.000000 0.000000 4 C -0.000250 0.000604 0.000085 -0.000001 0.000001 0.000000 5 C -0.000360 -0.000565 0.000097 0.000168 0.000000 0.000000 6 N -0.005736 0.002826 0.000324 -0.000369 0.000008 0.000001 7 H 0.000004 -0.000061 0.000001 0.000000 0.000000 0.000000 8 H -0.000246 -0.000677 0.000305 0.000182 0.000000 0.000001 9 H 0.000032 -0.000056 0.000009 0.000004 0.000000 0.000000 10 H 0.000037 0.000025 -0.000014 0.000003 0.000000 0.000000 11 H 0.000191 0.000840 -0.000185 0.000018 -0.000005 0.000000 12 Ag 0.166802 0.064571 0.006646 0.002640 -0.000925 -0.000095 13 Ag 18.668852 0.106513 -0.005292 0.012425 -0.000294 -0.001960 14 Ag 0.106513 18.555267 0.137093 0.024247 -0.000355 0.005150 15 Ag -0.005292 0.137093 18.650540 0.152457 -0.011019 -0.004549 16 Ag 0.012425 0.024247 0.152457 18.584791 0.044200 0.046187 17 Ag -0.000294 -0.000355 -0.011019 0.044200 18.626480 0.240898 18 Ag -0.001960 0.005150 -0.004549 0.046187 0.240898 18.570038 Mulliken atomic charges: 1 1 C -0.163724 2 C -0.167713 3 C -0.156615 4 C -0.173042 5 C -0.166531 6 N -0.229226 7 H 0.260076 8 H 0.258626 9 H 0.259566 10 H 0.246209 11 H 0.246009 12 Ag 0.171971 13 Ag 0.059651 14 Ag 0.102909 15 Ag 0.073434 16 Ag 0.133062 17 Ag 0.101011 18 Ag 0.144329 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.094902 2 C 0.091853 3 C 0.103461 4 C 0.073166 5 C 0.079477 6 N -0.229226 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.171971 13 Ag 0.059651 14 Ag 0.102909 15 Ag 0.073434 16 Ag 0.133062 17 Ag 0.101011 18 Ag 0.144329 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.119132 2 C -0.115591 3 C 0.110405 4 C -0.121144 5 C 0.108496 6 N -0.429287 7 H 0.069722 8 H 0.084257 9 H 0.073697 10 H 0.060139 11 H 0.072369 12 Ag 0.377489 13 Ag -0.009297 14 Ag 0.167203 15 Ag -0.005519 16 Ag 0.156841 17 Ag 0.101988 18 Ag 0.179099 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.203389 2 C -0.041895 3 C 0.180126 4 C -0.061005 5 C 0.180865 6 N -0.429287 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.377489 13 Ag -0.009297 14 Ag 0.167203 15 Ag -0.005519 16 Ag 0.156841 17 Ag 0.101988 18 Ag 0.179099 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 32784.6102 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 24.7309 Y= -0.9308 Z= -12.6828 Tot= 27.8090 Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.0342 YY= -145.8933 ZZ= -71.0654 XY= -16.3811 XZ= -123.0150 YZ= 13.6314 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 100.3424 YY= -87.5851 ZZ= -12.7572 XY= -16.3811 XZ= -123.0150 YZ= 13.6314 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -735.1182 YYY= 114.8295 ZZZ= 928.6641 XYY= -755.8645 XXY= -107.9059 XXZ= -607.3538 XZZ= -153.9338 YZZ= -30.4981 YYZ= 454.6413 XYZ= 89.0446 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-20747.7389 YYYY= -1487.3345 ZZZZ=-11022.0707 XXXY= 464.5704 XXXZ= 385.7237 YYYX= 1430.8014 YYYZ= -717.1366 ZZZX= 6151.4788 ZZZY= -178.1909 XXYY= -5650.5102 XXZZ= -2218.4654 YYZZ= -2376.6339 XXYZ= 484.9859 YYXZ= 3081.3208 ZZXY= -194.3053 N-N= 1.661332613463D+03 E-N=-6.072855697323D+03 KE= 6.246990606908D+02 Exact polarizability: 403.843 -17.814 269.320 -86.406 -11.516 356.435 Approx polarizability: 580.334 -5.357 503.012 -79.593 -34.393 599.882 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jul 18 06:49:04 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole = 9.72990347D+00-3.66192030D-01-4.98980728D+00 Polarizability= 4.03842629D+02-1.78137005D+01 2.69320158D+02 -8.64055982D+01-1.15164696D+01 3.56435137D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180111 -0.000195215 -0.000415209 2 6 -0.000327377 0.000139921 0.000464043 3 6 -0.000063303 -0.000219685 -0.000094466 4 6 0.000116006 -0.000103969 -0.000347123 5 6 -0.000296755 -0.000297420 0.000251073 6 7 -0.000101777 0.000435204 0.000319128 7 1 -0.000007467 -0.000211265 0.000066061 8 1 -0.000004139 -0.000005762 0.000126007 9 1 0.000117536 -0.000066035 -0.000035353 10 1 0.000060276 0.000028824 0.000124114 11 1 0.000150346 -0.000087742 -0.000122969 12 47 0.000136970 -0.000169152 -0.000481249 13 47 -0.000230250 -0.000145059 0.000056037 14 47 0.000544642 -0.000071716 0.000111109 15 47 -0.000074174 -0.000303548 -0.000054182 16 47 -0.000309334 0.000251792 0.000284387 17 47 -0.000069465 -0.000461436 -0.000013137 18 47 0.000178154 -0.000407462 -0.000238273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544642 RMS 0.000234329 Leave Link 716 at Fri Jul 18 06:49:15 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Fri Jul 18 06:49:26 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.4352073904 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 06:49:37 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 225 225 225 225. Leave Link 302 at Fri Jul 18 06:49:52 2008, MaxMem= 1009254400 cpu: 17.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1661.5378013180 hartrees. Leave Link 303 at Fri Jul 18 06:50:03 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Fri Jul 18 06:50:14 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67553519289 DIIS: error= 1.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67553519289 IErMin= 1 ErrMin= 1.13D-03 ErrMax= 1.13D-03 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 GapD= 0.089 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.06D-04 MaxDP=1.24D-02 OVMax= 2.99D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.67574510709 Delta-E= -0.000209914207 Rises=F Damp=T DIIS: error= 4.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.67574510709 IErMin= 2 ErrMin= 4.05D-04 ErrMax= 4.05D-04 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 Coeff-Com: 0.201D+00 0.799D+00 Coeff-En: 0.574D-01 0.943D+00 Coeff: 0.200D+00 0.800D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.82D-05 MaxDP=1.67D-03 DE=-2.10D-04 OVMax= 1.09D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.67599894463 Delta-E= -0.000253837535 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67599894463 IErMin= 3 ErrMin= 2.54D-04 ErrMax= 2.54D-04 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 2.53D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: 0.685D-01 0.369D+00 0.562D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.683D-01 0.368D+00 0.563D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.06D-05 MaxDP=6.23D-04 DE=-2.54D-04 OVMax= 1.62D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.67601392007 Delta-E= -0.000014975439 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.67601392007 IErMin= 4 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 8.47D-07 BMatP= 1.27D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.275D-01 0.382D-01 0.202D+00 0.732D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.274D-01 0.382D-01 0.202D+00 0.732D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=2.50D-04 DE=-1.50D-05 OVMax= 7.40D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.67601479421 Delta-E= -0.000000874141 Rises=F Damp=F DIIS: error= 6.60D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.67601479421 IErMin= 5 ErrMin= 6.60D-05 ErrMax= 6.60D-05 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 8.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-01-0.832D-02 0.715D-01 0.455D+00 0.470D+00 Coeff: 0.121D-01-0.832D-02 0.715D-01 0.455D+00 0.470D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.25D-06 MaxDP=1.39D-04 DE=-8.74D-07 OVMax= 2.40D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.67601520762 Delta-E= -0.000000413410 Rises=F Damp=F DIIS: error= 7.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.67601520762 IErMin= 6 ErrMin= 7.02D-06 ErrMax= 7.02D-06 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 3.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-02-0.101D-01 0.404D-03 0.127D+00 0.212D+00 0.668D+00 Coeff: 0.333D-02-0.101D-01 0.404D-03 0.127D+00 0.212D+00 0.668D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=2.94D-05 DE=-4.13D-07 OVMax= 6.61D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.67601522483 Delta-E= -0.000000017207 Rises=F Damp=F DIIS: error= 5.25D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.67601522483 IErMin= 7 ErrMin= 5.25D-06 ErrMax= 5.25D-06 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-02-0.621D-02-0.352D-02 0.578D-01 0.110D+00 0.422D+00 Coeff-Com: 0.419D+00 Coeff: 0.162D-02-0.621D-02-0.352D-02 0.578D-01 0.110D+00 0.422D+00 Coeff: 0.419D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.07D-07 MaxDP=1.70D-05 DE=-1.72D-08 OVMax= 1.65D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.67601522759 Delta-E= -0.000000002762 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.67601522759 IErMin= 8 ErrMin= 1.34D-06 ErrMax= 1.34D-06 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-03-0.169D-02-0.190D-02 0.807D-02 0.206D-01 0.106D+00 Coeff-Com: 0.233D+00 0.635D+00 Coeff: 0.343D-03-0.169D-02-0.190D-02 0.807D-02 0.206D-01 0.106D+00 Coeff: 0.233D+00 0.635D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=3.86D-06 DE=-2.76D-09 OVMax= 5.36D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.67601522783 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.67601522783 IErMin= 9 ErrMin= 3.19D-07 ErrMax= 3.19D-07 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 2.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-04-0.249D-03-0.571D-03-0.209D-02-0.759D-03 0.927D-02 Coeff-Com: 0.772D-01 0.338D+00 0.579D+00 Coeff: 0.316D-04-0.249D-03-0.571D-03-0.209D-02-0.759D-03 0.927D-02 Coeff: 0.772D-01 0.338D+00 0.579D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.70D-08 MaxDP=1.21D-06 DE=-2.46D-10 OVMax= 2.10D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.67601522786 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 4.72D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.67601522786 IErMin=10 ErrMin= 4.72D-08 ErrMax= 4.72D-08 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 2.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-05 0.176D-04-0.886D-04-0.156D-02-0.180D-02-0.482D-02 Coeff-Com: 0.123D-01 0.831D-01 0.262D+00 0.651D+00 Coeff: -0.633D-05 0.176D-04-0.886D-04-0.156D-02-0.180D-02-0.482D-02 Coeff: 0.123D-01 0.831D-01 0.262D+00 0.651D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=3.58D-07 DE=-3.09D-11 OVMax= 1.41D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.67601522785 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 2.66D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.67601522786 IErMin=11 ErrMin= 2.66D-08 ErrMax= 2.66D-08 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 1.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-05 0.222D-04 0.172D-04-0.393D-03-0.608D-03-0.256D-02 Coeff-Com: -0.149D-02-0.399D-03 0.361D-01 0.274D+00 0.696D+00 Coeff: -0.289D-05 0.222D-04 0.172D-04-0.393D-03-0.608D-03-0.256D-02 Coeff: -0.149D-02-0.399D-03 0.361D-01 0.274D+00 0.696D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.37D-09 MaxDP=1.31D-07 DE= 1.27D-11 OVMax= 4.65D-07 SCF Done: E(RB+HF-LYP) = -1268.67601523 A.U. after 11 cycles Convg = 0.5374D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246941567573D+02 PE=-6.073077436346D+03 EE= 2.518169463043D+03 Leave Link 502 at Fri Jul 18 06:52:10 2008, MaxMem= 1009254400 cpu: 415.4 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 87 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 87 NOB= 87 NVA= 131 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.87956596D-01 Leave Link 801 at Fri Jul 18 06:52:21 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri Jul 18 06:52:39 2008, MaxMem= 1009254400 cpu: 31.5 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Jul 18 06:52:54 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 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. 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 Fri Jul 18 06:58:37 2008, MaxMem= 1009254400 cpu: 1326.3 (Enter /share/apps//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= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 366095196. 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. 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. 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. 3 vectors were produced by pass 15. 2 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 6.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 51 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.400560D+03 2 -0.209047D+02 0.268876D+03 3 -0.853867D+02 -0.109887D+02 0.359076D+03 Isotropic polarizability for W= 0.000000 342.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jul 18 07:03:28 2008, MaxMem= 1009254400 cpu: 1110.3 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.48296 -10.35517 -10.35322 -10.32942 -10.32252 Alpha occ. eigenvalues -- -10.32012 -3.72703 -3.72604 -3.71991 -3.70962 Alpha occ. eigenvalues -- -3.70704 -3.70513 -3.70329 -2.36992 -2.36629 Alpha occ. eigenvalues -- -2.36579 -2.36456 -2.36395 -2.36303 -2.35991 Alpha occ. eigenvalues -- -2.35760 -2.35707 -2.35032 -2.34880 -2.34720 Alpha occ. eigenvalues -- -2.34583 -2.34560 -2.34522 -2.34459 -2.34362 Alpha occ. eigenvalues -- -2.34277 -2.34168 -2.34132 -2.33942 -1.07630 Alpha occ. eigenvalues -- -0.92301 -0.88701 -0.75413 -0.74777 -0.65033 Alpha occ. eigenvalues -- -0.60345 -0.58646 -0.55353 -0.53543 -0.52302 Alpha occ. eigenvalues -- -0.49541 -0.48467 -0.48438 -0.47971 -0.47411 Alpha occ. eigenvalues -- -0.47293 -0.46808 -0.46519 -0.46247 -0.46015 Alpha occ. eigenvalues -- -0.45660 -0.45390 -0.45277 -0.44984 -0.44650 Alpha occ. eigenvalues -- -0.44432 -0.44373 -0.44235 -0.44030 -0.43903 Alpha occ. eigenvalues -- -0.43758 -0.43606 -0.43485 -0.43314 -0.43098 Alpha occ. eigenvalues -- -0.43061 -0.42555 -0.42370 -0.42184 -0.42090 Alpha occ. eigenvalues -- -0.41944 -0.41705 -0.41657 -0.41406 -0.41284 Alpha occ. eigenvalues -- -0.40608 -0.39627 -0.38362 -0.37815 -0.36217 Alpha occ. eigenvalues -- -0.33341 -0.30005 Alpha virt. eigenvalues -- -0.21209 -0.19375 -0.18146 -0.16386 -0.15490 Alpha virt. eigenvalues -- -0.13687 -0.13341 -0.12935 -0.11370 -0.11063 Alpha virt. eigenvalues -- -0.10656 -0.09600 -0.07944 -0.06967 -0.06753 Alpha virt. eigenvalues -- -0.06460 -0.05898 -0.04790 -0.04399 -0.04156 Alpha virt. eigenvalues -- -0.03692 -0.03518 -0.02916 -0.02520 -0.02042 Alpha virt. eigenvalues -- -0.01269 -0.00453 0.00112 0.00238 0.00716 Alpha virt. eigenvalues -- 0.01143 0.01830 0.02173 0.02763 0.02901 Alpha virt. eigenvalues -- 0.03376 0.03832 0.03942 0.04451 0.04788 Alpha virt. eigenvalues -- 0.05151 0.06648 0.06837 0.07506 0.08777 Alpha virt. eigenvalues -- 0.09269 0.09697 0.10276 0.11956 0.13060 Alpha virt. eigenvalues -- 0.13634 0.14222 0.16274 0.16492 0.18462 Alpha virt. eigenvalues -- 0.18881 0.19968 0.21846 0.22742 0.23365 Alpha virt. eigenvalues -- 0.24802 0.26800 0.28200 0.29565 0.29779 Alpha virt. eigenvalues -- 0.31230 0.32273 0.33752 0.35605 0.36210 Alpha virt. eigenvalues -- 0.39540 0.40156 0.40942 0.41665 0.42022 Alpha virt. eigenvalues -- 0.42652 0.44801 0.44847 0.46890 0.47214 Alpha virt. eigenvalues -- 0.47803 0.48489 0.49713 0.51506 0.52803 Alpha virt. eigenvalues -- 0.53599 0.54158 0.54818 0.55580 0.56155 Alpha virt. eigenvalues -- 0.56668 0.58591 0.59321 0.59658 0.59737 Alpha virt. eigenvalues -- 0.61527 0.62039 0.64435 0.65083 0.66310 Alpha virt. eigenvalues -- 0.66720 0.66921 0.67934 0.70906 0.72901 Alpha virt. eigenvalues -- 0.74236 0.75035 0.77681 0.80735 0.85108 Alpha virt. eigenvalues -- 0.86874 0.89354 0.91748 0.95811 0.97708 Alpha virt. eigenvalues -- 0.99371 0.99920 1.01542 1.05580 1.09615 Alpha virt. eigenvalues -- 1.11353 1.14256 1.29451 1.37685 1.47756 Alpha virt. eigenvalues -- 1.49958 1.59137 1.72032 1.86695 2.32793 Alpha virt. eigenvalues -- 2.80847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.228532 0.468472 -0.072574 -0.023422 -0.176858 0.426302 2 C 0.468472 5.044881 0.519646 -0.052241 -0.023652 -0.047277 3 C -0.072574 0.519646 4.984254 0.520332 -0.071037 -0.031704 4 C -0.023422 -0.052241 0.520332 5.030985 0.468639 -0.046214 5 C -0.176858 -0.023652 -0.071037 0.468639 5.221930 0.425433 6 N 0.426302 -0.047277 -0.031704 -0.046214 0.425433 6.452347 7 H 0.004211 -0.025944 0.330563 -0.024286 0.004302 -0.000164 8 H 0.332768 -0.036162 0.005265 -0.000804 0.004358 -0.026329 9 H -0.021832 0.320587 -0.015373 0.004255 0.000657 0.003389 10 H 0.000706 0.004183 -0.016304 0.323304 -0.021137 0.003262 11 H 0.004247 -0.000722 0.005332 -0.034388 0.334554 -0.026708 12 Ag -0.004673 -0.000594 -0.003854 -0.000291 -0.003881 0.103478 13 Ag -0.000132 -0.000209 -0.000146 -0.000232 -0.000218 -0.005589 14 Ag 0.000179 0.000790 0.000443 0.000605 -0.000219 0.002194 15 Ag 0.000009 0.000053 0.000032 0.000077 0.000075 0.000341 16 Ag -0.000014 -0.000010 0.000008 -0.000002 0.000182 -0.000432 17 Ag -0.000001 0.000000 0.000000 0.000001 0.000000 0.000007 18 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.004211 0.332768 -0.021832 0.000706 0.004247 -0.004673 2 C -0.025944 -0.036162 0.320587 0.004183 -0.000722 -0.000594 3 C 0.330563 0.005265 -0.015373 -0.016304 0.005332 -0.003854 4 C -0.024286 -0.000804 0.004255 0.323304 -0.034388 -0.000291 5 C 0.004302 0.004358 0.000657 -0.021137 0.334554 -0.003881 6 N -0.000164 -0.026329 0.003389 0.003262 -0.026708 0.103478 7 H 0.451171 -0.000063 -0.001834 -0.001879 -0.000060 0.000314 8 H -0.000063 0.471538 0.000832 0.000002 -0.000110 0.003097 9 H -0.001834 0.000832 0.459815 -0.000081 0.000002 0.001125 10 H -0.001879 0.000002 -0.000081 0.445187 0.000621 0.000924 11 H -0.000060 -0.000110 0.000002 0.000621 0.459826 0.000946 12 Ag 0.000314 0.003097 0.001125 0.000924 0.000946 18.484372 13 Ag 0.000004 -0.000265 0.000036 0.000033 0.000141 0.161460 14 Ag -0.000060 -0.000621 -0.000057 0.000027 0.000841 0.065426 15 Ag 0.000000 0.000335 0.000009 -0.000013 -0.000180 0.006755 16 Ag 0.000000 0.000210 0.000004 0.000003 0.000008 0.002762 17 Ag 0.000000 0.000000 0.000000 0.000000 -0.000004 -0.000953 18 Ag 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000090 13 14 15 16 17 18 1 C -0.000132 0.000179 0.000009 -0.000014 -0.000001 0.000000 2 C -0.000209 0.000790 0.000053 -0.000010 0.000000 0.000000 3 C -0.000146 0.000443 0.000032 0.000008 0.000000 0.000000 4 C -0.000232 0.000605 0.000077 -0.000002 0.000001 0.000000 5 C -0.000218 -0.000219 0.000075 0.000182 0.000000 0.000000 6 N -0.005589 0.002194 0.000341 -0.000432 0.000007 0.000000 7 H 0.000004 -0.000060 0.000000 0.000000 0.000000 0.000000 8 H -0.000265 -0.000621 0.000335 0.000210 0.000000 0.000001 9 H 0.000036 -0.000057 0.000009 0.000004 0.000000 0.000000 10 H 0.000033 0.000027 -0.000013 0.000003 0.000000 0.000000 11 H 0.000141 0.000841 -0.000180 0.000008 -0.000004 0.000000 12 Ag 0.161460 0.065426 0.006755 0.002762 -0.000953 -0.000090 13 Ag 18.660413 0.112970 -0.006155 0.013143 -0.000330 -0.001807 14 Ag 0.112970 18.558180 0.131198 0.019917 -0.000196 0.005267 15 Ag -0.006155 0.131198 18.692583 0.152239 -0.010318 -0.005631 16 Ag 0.013143 0.019917 0.152239 18.588521 0.047379 0.049305 17 Ag -0.000330 -0.000196 -0.010318 0.047379 18.576261 0.238518 18 Ag -0.001807 0.005267 -0.005631 0.049305 0.238518 18.603690 Mulliken atomic charges: 1 1 C -0.165921 2 C -0.171803 3 C -0.154881 4 C -0.166317 5 C -0.163127 6 N -0.232336 7 H 0.263725 8 H 0.245949 9 H 0.248465 10 H 0.261163 11 H 0.255654 12 Ag 0.183677 13 Ag 0.066885 14 Ag 0.103116 15 Ag 0.038591 16 Ag 0.126779 17 Ag 0.149636 18 Ag 0.110748 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.080028 2 C 0.076662 3 C 0.108844 4 C 0.094845 5 C 0.092526 6 N -0.232336 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.183677 13 Ag 0.066885 14 Ag 0.103116 15 Ag 0.038591 16 Ag 0.126779 17 Ag 0.149636 18 Ag 0.110748 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.115389 2 C -0.119816 3 C 0.113867 4 C -0.116142 5 C 0.110437 6 N -0.432563 7 H 0.073778 8 H 0.073184 9 H 0.062678 10 H 0.075310 11 H 0.080648 12 Ag 0.388398 13 Ag 0.004134 14 Ag 0.166942 15 Ag -0.056159 16 Ag 0.164157 17 Ag 0.167986 18 Ag 0.127772 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.188573 2 C -0.057138 3 C 0.187645 4 C -0.040831 5 C 0.191085 6 N -0.432563 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.388398 13 Ag 0.004134 14 Ag 0.166942 15 Ag -0.056159 16 Ag 0.164157 17 Ag 0.167986 18 Ag 0.127772 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 32785.3990 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 24.5452 Y= 1.6529 Z= -12.7905 Tot= 27.7271 Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.1807 YY= -146.9443 ZZ= -70.2219 XY= -1.5514 XZ= -123.7306 YZ= 6.2808 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 99.8425 YY= -88.2825 ZZ= -11.5600 XY= -1.5514 XZ= -123.7306 YZ= 6.2808 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -726.2106 YYY= 133.3058 ZZZ= 930.0569 XYY= -771.7510 XXY= 8.6439 XXZ= -617.5989 XZZ= -152.6733 YZZ= 10.9312 YYZ= 461.9531 XYZ= 29.5299 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-20499.8047 YYYY= -1501.7357 ZZZZ=-11057.1455 XXXY= 1469.7434 XXXZ= 240.7555 YYYX= 1537.1141 YYYZ= -759.0550 ZZZX= 6184.8420 ZZZY= -399.7319 XXYY= -5779.5053 XXZZ= -2199.2088 YYZZ= -2399.6994 XXYZ= -28.1562 YYXZ= 3131.5998 ZZXY= 123.7220 N-N= 1.661537801318D+03 E-N=-6.073077427233D+03 KE= 6.246941567573D+02 Exact polarizability: 400.560 -20.905 268.876 -85.387 -10.989 359.076 Approx polarizability: 576.105 -10.525 500.630 -77.966 -34.090 605.928 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jul 18 07:03:39 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole = 9.65680754D+00 6.50314152D-01-5.03217710D+00 Polarizability= 4.00560225D+02-2.09047201D+01 2.68876356D+02 -8.53867368D+01-1.09887267D+01 3.59076234D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172156 0.000178681 0.000401830 2 6 0.000328689 -0.000152309 -0.000451588 3 6 0.000062637 0.000210102 0.000106426 4 6 -0.000121055 0.000098692 0.000359474 5 6 0.000307252 0.000295768 -0.000252163 6 7 0.000102433 -0.000428199 -0.000316046 7 1 0.000012191 0.000198078 -0.000055603 8 1 -0.000002495 -0.000016384 -0.000137371 9 1 -0.000123318 0.000042941 0.000035747 10 1 -0.000048967 -0.000010264 -0.000098526 11 1 -0.000141775 0.000099270 0.000131617 12 47 -0.000139733 0.000193595 0.000504793 13 47 0.000219676 0.000184538 -0.000085223 14 47 -0.000563655 0.000084193 -0.000125131 15 47 0.000080259 0.000225024 0.000068774 16 47 0.000301073 -0.000249253 -0.000299803 17 47 0.000084680 0.000587876 0.000016041 18 47 -0.000185736 0.000347378 0.000196755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587876 RMS 0.000237388 Leave Link 716 at Fri Jul 18 07:03:50 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Fri Jul 18 07:04:01 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.4352073904 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 07:04:12 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 225 225 225 225. Leave Link 302 at Fri Jul 18 07:04:28 2008, MaxMem= 1009254400 cpu: 18.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1659.6867224449 hartrees. Leave Link 303 at Fri Jul 18 07:04:39 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Fri Jul 18 07:04:50 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.68473621834 DIIS: error= 9.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.68473621834 IErMin= 1 ErrMin= 9.98D-04 ErrMax= 9.98D-04 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.60D-04 MaxDP=1.32D-02 OVMax= 4.07D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.68484782679 Delta-E= -0.000111608447 Rises=F Damp=F DIIS: error= 1.07D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.68484782679 IErMin= 1 ErrMin= 9.98D-04 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 1.20D-04 IDIUse=3 WtCom= 2.34D-01 WtEn= 7.66D-01 Coeff-Com: 0.581D+00 0.419D+00 Coeff-En: 0.442D+00 0.558D+00 Coeff: 0.475D+00 0.525D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.36D-04 MaxDP=8.80D-03 DE=-1.12D-04 OVMax= 1.98D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.68531891195 Delta-E= -0.000471085160 Rises=F Damp=F DIIS: error= 4.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.68531891195 IErMin= 3 ErrMin= 4.49D-04 ErrMax= 4.49D-04 EMaxC= 1.00D-01 BMatC= 4.77D-05 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.49D-03 Coeff-Com: 0.216D+00 0.306D+00 0.478D+00 Coeff-En: 0.000D+00 0.196D-01 0.980D+00 Coeff: 0.215D+00 0.304D+00 0.481D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=4.93D-05 MaxDP=1.58D-03 DE=-4.71D-04 OVMax= 2.52D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.68537178123 Delta-E= -0.000052869286 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.68537178123 IErMin= 4 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 4.77D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.371D-01 0.721D-01 0.185D+00 0.705D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.370D-01 0.721D-01 0.185D+00 0.706D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=4.51D-04 DE=-5.29D-05 OVMax= 6.27D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.68537253048 Delta-E= -0.000000749244 Rises=F Damp=F DIIS: error= 9.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.68537253048 IErMin= 5 ErrMin= 9.22D-05 ErrMax= 9.22D-05 EMaxC= 1.00D-01 BMatC= 8.22D-07 BMatP= 1.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.603D-02 0.214D-01 0.805D-01 0.490D+00 0.402D+00 Coeff: 0.603D-02 0.214D-01 0.805D-01 0.490D+00 0.402D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=5.28D-06 MaxDP=2.76D-04 DE=-7.49D-07 OVMax= 2.70D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.68537341833 Delta-E= -0.000000887848 Rises=F Damp=F DIIS: error= 9.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.68537341833 IErMin= 6 ErrMin= 9.18D-06 ErrMax= 9.18D-06 EMaxC= 1.00D-01 BMatC= 3.05D-08 BMatP= 8.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-02-0.180D-02 0.796D-02 0.150D+00 0.193D+00 0.653D+00 Coeff: -0.162D-02-0.180D-02 0.796D-02 0.150D+00 0.193D+00 0.653D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=3.27D-05 DE=-8.88D-07 OVMax= 6.21D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.68537345066 Delta-E= -0.000000032331 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.68537345066 IErMin= 7 ErrMin= 3.29D-06 ErrMax= 3.29D-06 EMaxC= 1.00D-01 BMatC= 2.97D-09 BMatP= 3.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02-0.276D-02-0.168D-02 0.469D-01 0.755D-01 0.342D+00 Coeff-Com: 0.541D+00 Coeff: -0.128D-02-0.276D-02-0.168D-02 0.469D-01 0.755D-01 0.342D+00 Coeff: 0.541D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=4.37D-07 MaxDP=9.73D-06 DE=-3.23D-08 OVMax= 1.37D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.68537345356 Delta-E= -0.000000002908 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.68537345356 IErMin= 8 ErrMin= 7.09D-07 ErrMax= 7.09D-07 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 2.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-03-0.893D-03-0.128D-02 0.229D-02 0.100D-01 0.585D-01 Coeff-Com: 0.227D+00 0.705D+00 Coeff: -0.270D-03-0.893D-03-0.128D-02 0.229D-02 0.100D-01 0.585D-01 Coeff: 0.227D+00 0.705D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=4.56D-06 DE=-2.91D-09 OVMax= 9.20D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.68537345384 Delta-E= -0.000000000279 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.68537345384 IErMin= 9 ErrMin= 2.60D-07 ErrMax= 2.60D-07 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-04-0.267D-03-0.495D-03-0.220D-02-0.958D-05 0.400D-02 Coeff-Com: 0.585D-01 0.347D+00 0.594D+00 Coeff: -0.530D-04-0.267D-03-0.495D-03-0.220D-02-0.958D-05 0.400D-02 Coeff: 0.585D-01 0.347D+00 0.594D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=4.75D-08 MaxDP=1.46D-06 DE=-2.79D-10 OVMax= 2.75D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.68537345388 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.68537345388 IErMin=10 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 1.76D-12 BMatP= 2.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-05-0.572D-04-0.119D-03-0.117D-02-0.682D-03-0.290D-02 Coeff-Com: 0.669D-02 0.102D+00 0.283D+00 0.613D+00 Coeff: -0.110D-05-0.572D-04-0.119D-03-0.117D-02-0.682D-03-0.290D-02 Coeff: 0.669D-02 0.102D+00 0.283D+00 0.613D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=3.75D-07 DE=-3.50D-11 OVMax= 9.36D-07 Cycle 11 Pass 1 IDiag 1: E= -1268.68537345387 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 6.14D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.68537345388 IErMin=11 ErrMin= 6.14D-08 ErrMax= 6.14D-08 EMaxC= 1.00D-01 BMatC= 2.72D-13 BMatP= 1.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.725D-05-0.428D-06-0.851D-05-0.418D-03-0.404D-03-0.222D-02 Coeff-Com: -0.235D-02 0.149D-01 0.811D-01 0.330D+00 0.579D+00 Coeff: 0.725D-05-0.428D-06-0.851D-05-0.418D-03-0.404D-03-0.222D-02 Coeff: -0.235D-02 0.149D-01 0.811D-01 0.330D+00 0.579D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=5.09D-09 MaxDP=1.02D-07 DE= 5.00D-12 OVMax= 3.21D-07 SCF Done: E(RB+HF-LYP) = -1268.68537345 A.U. after 11 cycles Convg = 0.5090D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.247037790239D+02 PE=-6.071264019586D+03 EE= 2.518188144663D+03 Leave Link 502 at Fri Jul 18 07:06:45 2008, MaxMem= 1009254400 cpu: 415.4 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 87 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 87 NOB= 87 NVA= 131 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.92019343D-01 Leave Link 801 at Fri Jul 18 07:06:56 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri Jul 18 07:07:14 2008, MaxMem= 1009254400 cpu: 31.5 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Jul 18 07:07:26 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 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. 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 Fri Jul 18 07:13:09 2008, MaxMem= 1009254400 cpu: 1324.2 (Enter /share/apps//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= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 366095196. 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. 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. 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. 3 vectors were produced by pass 15. 2 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 5.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 51 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.399936D+03 2 -0.198620D+02 0.268747D+03 3 -0.843234D+02 -0.125426D+02 0.355768D+03 Isotropic polarizability for W= 0.000000 341.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jul 18 07:17:56 2008, MaxMem= 1009254400 cpu: 1101.6 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.48307 -10.35617 -10.35604 -10.33419 -10.32527 Alpha occ. eigenvalues -- -10.32518 -3.70862 -3.70827 -3.70384 -3.69682 Alpha occ. eigenvalues -- -3.69562 -3.69024 -3.68974 -2.35181 -2.34807 Alpha occ. eigenvalues -- -2.34795 -2.34659 -2.34560 -2.34520 -2.34373 Alpha occ. eigenvalues -- -2.34151 -2.34106 -2.33735 -2.33590 -2.33527 Alpha occ. eigenvalues -- -2.33439 -2.33433 -2.33171 -2.33052 -2.32964 Alpha occ. eigenvalues -- -2.32870 -2.32826 -2.32641 -2.32593 -1.07767 Alpha occ. eigenvalues -- -0.92676 -0.88959 -0.75676 -0.75128 -0.65320 Alpha occ. eigenvalues -- -0.60632 -0.59025 -0.55635 -0.53809 -0.52447 Alpha occ. eigenvalues -- -0.48818 -0.47899 -0.47001 -0.46561 -0.45944 Alpha occ. eigenvalues -- -0.45643 -0.45530 -0.45035 -0.44571 -0.44380 Alpha occ. eigenvalues -- -0.44210 -0.43879 -0.43746 -0.43447 -0.43226 Alpha occ. eigenvalues -- -0.43037 -0.42954 -0.42622 -0.42409 -0.42361 Alpha occ. eigenvalues -- -0.42311 -0.42145 -0.42086 -0.41749 -0.41719 Alpha occ. eigenvalues -- -0.41642 -0.41361 -0.41141 -0.40994 -0.40691 Alpha occ. eigenvalues -- -0.40597 -0.40471 -0.40222 -0.40075 -0.39902 Alpha occ. eigenvalues -- -0.39592 -0.38654 -0.38597 -0.37095 -0.34616 Alpha occ. eigenvalues -- -0.31845 -0.28544 Alpha virt. eigenvalues -- -0.19343 -0.17840 -0.16793 -0.15640 -0.14911 Alpha virt. eigenvalues -- -0.13654 -0.12266 -0.11216 -0.10037 -0.09499 Alpha virt. eigenvalues -- -0.08799 -0.08210 -0.06488 -0.06170 -0.05508 Alpha virt. eigenvalues -- -0.05017 -0.04397 -0.03355 -0.02805 -0.02360 Alpha virt. eigenvalues -- -0.02254 -0.01986 -0.01351 -0.01081 -0.00429 Alpha virt. eigenvalues -- 0.00191 0.00537 0.01118 0.01515 0.01726 Alpha virt. eigenvalues -- 0.02601 0.03362 0.03377 0.03862 0.04261 Alpha virt. eigenvalues -- 0.04385 0.04816 0.05227 0.05788 0.06223 Alpha virt. eigenvalues -- 0.06545 0.06676 0.06865 0.08587 0.08776 Alpha virt. eigenvalues -- 0.10463 0.11271 0.11857 0.12128 0.13916 Alpha virt. eigenvalues -- 0.14564 0.15062 0.15876 0.17940 0.18625 Alpha virt. eigenvalues -- 0.19537 0.20329 0.22281 0.23056 0.23740 Alpha virt. eigenvalues -- 0.24596 0.26552 0.28162 0.28992 0.29708 Alpha virt. eigenvalues -- 0.30951 0.32027 0.34029 0.35312 0.36123 Alpha virt. eigenvalues -- 0.39444 0.41668 0.42626 0.43077 0.43588 Alpha virt. eigenvalues -- 0.44273 0.46261 0.46382 0.46748 0.48325 Alpha virt. eigenvalues -- 0.48448 0.49114 0.50803 0.52821 0.53698 Alpha virt. eigenvalues -- 0.54157 0.54825 0.55882 0.56257 0.57108 Alpha virt. eigenvalues -- 0.57677 0.59331 0.60084 0.60961 0.61386 Alpha virt. eigenvalues -- 0.62592 0.63578 0.65543 0.65871 0.67499 Alpha virt. eigenvalues -- 0.68212 0.68500 0.69636 0.71414 0.74268 Alpha virt. eigenvalues -- 0.75612 0.76440 0.78931 0.82178 0.86248 Alpha virt. eigenvalues -- 0.88300 0.90242 0.93284 0.95165 0.97731 Alpha virt. eigenvalues -- 0.98860 1.00934 1.01556 1.05079 1.09268 Alpha virt. eigenvalues -- 1.11252 1.14746 1.29122 1.37391 1.49006 Alpha virt. eigenvalues -- 1.51815 1.59233 1.73324 1.88306 2.34305 Alpha virt. eigenvalues -- 2.81770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.224958 0.465199 -0.072384 -0.022864 -0.179346 0.429619 2 C 0.465199 5.047249 0.520837 -0.053636 -0.022755 -0.047023 3 C -0.072384 0.520837 4.991396 0.520671 -0.072261 -0.032008 4 C -0.022864 -0.053636 0.520671 5.047583 0.465323 -0.047108 5 C -0.179346 -0.022755 -0.072261 0.465323 5.224441 0.429958 6 N 0.429619 -0.047023 -0.032008 -0.047108 0.429958 6.446914 7 H 0.004254 -0.025061 0.328780 -0.025108 0.004246 -0.000168 8 H 0.334758 -0.036910 0.005239 -0.000826 0.004585 -0.025835 9 H -0.020546 0.320991 -0.016507 0.004257 0.000683 0.003355 10 H 0.000687 0.004250 -0.016460 0.320830 -0.020534 0.003347 11 H 0.004615 -0.000822 0.005254 -0.036931 0.334604 -0.025971 12 Ag -0.003892 -0.000774 -0.003772 -0.000465 -0.003237 0.092671 13 Ag -0.000134 -0.000217 -0.000152 -0.000253 -0.000344 -0.005429 14 Ag 0.000051 0.000871 0.000417 0.000658 -0.000504 0.003287 15 Ag 0.000023 0.000058 0.000031 0.000077 0.000075 0.000334 16 Ag -0.000010 -0.000008 0.000007 -0.000001 0.000165 -0.000369 17 Ag -0.000001 0.000000 0.000000 0.000001 0.000000 0.000008 18 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 C 0.004254 0.334758 -0.020546 0.000687 0.004615 -0.003892 2 C -0.025061 -0.036910 0.320991 0.004250 -0.000822 -0.000774 3 C 0.328780 0.005239 -0.016507 -0.016460 0.005254 -0.003772 4 C -0.025108 -0.000826 0.004257 0.320830 -0.036931 -0.000465 5 C 0.004246 0.004585 0.000683 -0.020534 0.334604 -0.003237 6 N -0.000168 -0.025835 0.003355 0.003347 -0.025971 0.092671 7 H 0.462329 -0.000062 -0.001776 -0.001773 -0.000063 0.000341 8 H -0.000062 0.460297 0.000798 0.000002 -0.000102 0.002854 9 H -0.001776 0.000798 0.457559 -0.000083 0.000002 0.001134 10 H -0.001773 0.000002 -0.000083 0.458084 0.000827 0.001032 11 H -0.000063 -0.000102 0.000002 0.000827 0.462315 0.001498 12 Ag 0.000341 0.002854 0.001134 0.001032 0.001498 18.501031 13 Ag 0.000004 -0.000230 0.000034 0.000035 0.000173 0.169973 14 Ag -0.000058 -0.000716 -0.000073 0.000017 0.000728 0.066811 15 Ag 0.000001 0.000303 0.000010 -0.000014 -0.000182 0.006061 16 Ag 0.000000 0.000185 0.000004 0.000003 0.000014 0.002826 17 Ag 0.000000 0.000000 0.000000 0.000000 -0.000005 -0.000941 18 Ag 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000091 13 14 15 16 17 18 1 C -0.000134 0.000051 0.000023 -0.000010 -0.000001 0.000000 2 C -0.000217 0.000871 0.000058 -0.000008 0.000000 0.000000 3 C -0.000152 0.000417 0.000031 0.000007 0.000000 0.000000 4 C -0.000253 0.000658 0.000077 -0.000001 0.000001 0.000000 5 C -0.000344 -0.000504 0.000075 0.000165 0.000000 0.000000 6 N -0.005429 0.003287 0.000334 -0.000369 0.000008 0.000001 7 H 0.000004 -0.000058 0.000001 0.000000 0.000000 0.000000 8 H -0.000230 -0.000716 0.000303 0.000185 0.000000 0.000001 9 H 0.000034 -0.000073 0.000010 0.000004 0.000000 0.000000 10 H 0.000035 0.000017 -0.000014 0.000003 0.000000 0.000000 11 H 0.000173 0.000728 -0.000182 0.000014 -0.000005 0.000000 12 Ag 0.169973 0.066811 0.006061 0.002826 -0.000941 -0.000091 13 Ag 18.633308 0.109445 -0.005439 0.012969 -0.000287 -0.001878 14 Ag 0.109445 18.556291 0.134292 0.021221 -0.000193 0.005009 15 Ag -0.005439 0.134292 18.701017 0.148633 -0.010871 -0.004847 16 Ag 0.012969 0.021221 0.148633 18.582089 0.052405 0.053236 17 Ag -0.000287 -0.000193 -0.010871 0.052405 18.594837 0.235314 18 Ag -0.001878 0.005009 -0.004847 0.053236 0.235314 18.562369 Mulliken atomic charges: 1 1 C -0.164988 2 C -0.172249 3 C -0.159087 4 C -0.172206 5 C -0.165101 6 N -0.225584 7 H 0.254114 8 H 0.255660 9 H 0.250158 10 H 0.249749 11 H 0.254044 12 Ag 0.166940 13 Ag 0.088419 14 Ag 0.102445 15 Ag 0.030438 16 Ag 0.126631 17 Ag 0.129732 18 Ag 0.150886 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.090672 2 C 0.077909 3 C 0.095027 4 C 0.077542 5 C 0.088942 6 N -0.225584 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.166940 13 Ag 0.088419 14 Ag 0.102445 15 Ag 0.030438 16 Ag 0.126631 17 Ag 0.129732 18 Ag 0.150886 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.118469 2 C -0.118018 3 C 0.106353 4 C -0.118995 5 C 0.111275 6 N -0.423210 7 H 0.063218 8 H 0.081530 9 H 0.063960 10 H 0.063454 11 H 0.079188 12 Ag 0.365638 13 Ag 0.027871 14 Ag 0.164967 15 Ag -0.070721 16 Ag 0.167234 17 Ag 0.137394 18 Ag 0.180394 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.199999 2 C -0.054058 3 C 0.169571 4 C -0.055541 5 C 0.190462 6 N -0.423210 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.365638 13 Ag 0.027871 14 Ag 0.164967 15 Ag -0.070721 16 Ag 0.167234 17 Ag 0.137394 18 Ag 0.180394 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 32774.1795 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 25.0502 Y= 0.4186 Z= -14.4500 Tot= 28.9221 Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.2889 YY= -146.8473 ZZ= -60.3365 XY= -8.2782 XZ= -133.7430 YZ= 10.3009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 99.9205 YY= -93.2157 ZZ= -6.7049 XY= -8.2782 XZ= -133.7430 YZ= 10.3009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -673.4525 YYY= 124.9268 ZZZ= 850.9915 XYY= -764.6974 XXY= -46.8741 XXZ= -701.2984 XZZ= -73.6083 YZZ= -16.2251 YYZ= 454.1725 XYZ= 65.6474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-19958.1788 YYYY= -1500.5444 ZZZZ=-10508.8317 XXXY= 968.5113 XXXZ= -518.2834 YYYX= 1492.4532 YYYZ= -737.2874 ZZZX= 5586.6341 ZZZY= -249.2933 XXYY= -5713.5015 XXZZ= -1516.0134 YYZZ= -2364.7823 XXYZ= 290.1827 YYXZ= 3079.2111 ZZXY= -88.7121 N-N= 1.659686722445D+03 E-N=-6.071264017815D+03 KE= 6.247037790239D+02 Exact polarizability: 399.936 -19.862 268.747 -84.323 -12.543 355.768 Approx polarizability: 575.183 -9.081 500.314 -76.148 -37.142 599.273 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jul 18 07:18:08 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole = 9.85550290D+00 1.64680214D-01-5.68507990D+00 Polarizability= 3.99936079D+02-1.98619986D+01 2.68747496D+02 -8.43233628D+01-1.25425707D+01 3.55767542D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353997 0.000325696 -0.000300962 2 6 -0.000044913 0.000194818 0.000393363 3 6 0.000272771 -0.000113032 -0.000320688 4 6 -0.000157589 -0.000121864 0.000389818 5 6 0.000032800 -0.000487640 -0.000277828 6 7 -0.000649063 0.000260625 0.001295857 7 1 -0.000157962 0.000053751 -0.000000951 8 1 0.000006200 0.000082952 -0.000182971 9 1 -0.000118602 -0.000060643 -0.000155016 10 1 -0.000048297 0.000119752 -0.000142696 11 1 -0.000054578 -0.000065369 -0.000176625 12 47 0.000897512 -0.000355773 -0.001449111 13 47 -0.000111530 0.000057624 -0.000187679 14 47 -0.000442332 0.000035657 0.000399634 15 47 -0.000226024 -0.000059374 -0.000077212 16 47 0.000849285 0.000382099 -0.000699638 17 47 -0.000242640 0.000066386 -0.000012688 18 47 -0.000159035 -0.000315667 -0.000384333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449111 RMS 0.000402801 Leave Link 716 at Fri Jul 18 07:18:19 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Fri Jul 18 07:18:30 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1661.4352073904 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jul 18 07:18:41 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1150 NPtTot= 220180 NUsed= 228303 NTot= 228335 NSgBfM= 225 225 225 225. Leave Link 302 at Fri Jul 18 07:18:56 2008, MaxMem= 1009254400 cpu: 18.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1663.1836923360 hartrees. Leave Link 303 at Fri Jul 18 07:19:07 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Fri Jul 18 07:19:18 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 228302 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372850738. IEnd= 436266 IEndB= 436266 NGot=1009254400 MDV= 643618911 LenX= 643618911 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.66579647073 DIIS: error= 9.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.66579647073 IErMin= 1 ErrMin= 9.98D-04 ErrMax= 9.98D-04 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.59D-04 MaxDP=1.34D-02 OVMax= 4.08D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.66589958444 Delta-E= -0.000103113710 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.66589958444 IErMin= 1 ErrMin= 9.98D-04 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 1.20D-04 IDIUse=3 WtCom= 2.35D-01 WtEn= 7.65D-01 Coeff-Com: 0.584D+00 0.416D+00 Coeff-En: 0.447D+00 0.553D+00 Coeff: 0.479D+00 0.521D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.36D-04 MaxDP=8.64D-03 DE=-1.03D-04 OVMax= 1.98D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.66638276385 Delta-E= -0.000483179406 Rises=F Damp=F DIIS: error= 4.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.66638276385 IErMin= 3 ErrMin= 4.22D-04 ErrMax= 4.22D-04 EMaxC= 1.00D-01 BMatC= 4.70D-05 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03 Coeff-Com: 0.218D+00 0.302D+00 0.480D+00 Coeff-En: 0.000D+00 0.150D-01 0.985D+00 Coeff: 0.217D+00 0.301D+00 0.482D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.94D-05 MaxDP=1.58D-03 DE=-4.83D-04 OVMax= 2.49D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.66643506974 Delta-E= -0.000052305892 Rises=F Damp=F DIIS: error= 9.72D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.66643506974 IErMin= 4 ErrMin= 9.72D-05 ErrMax= 9.72D-05 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 4.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-01 0.684D-01 0.182D+00 0.714D+00 Coeff: 0.358D-01 0.684D-01 0.182D+00 0.714D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=4.22D-04 DE=-5.23D-05 OVMax= 6.32D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.66643581472 Delta-E= -0.000000744977 Rises=F Damp=F DIIS: error= 8.77D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.66643581472 IErMin= 5 ErrMin= 8.77D-05 ErrMax= 8.77D-05 EMaxC= 1.00D-01 BMatC= 7.43D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-02 0.208D-01 0.802D-01 0.490D+00 0.403D+00 Coeff: 0.637D-02 0.208D-01 0.802D-01 0.490D+00 0.403D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=2.70D-04 DE=-7.45D-07 OVMax= 3.25D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.66643661504 Delta-E= -0.000000800323 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.66643661504 IErMin= 6 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 7.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02-0.220D-02 0.774D-02 0.150D+00 0.204D+00 0.643D+00 Coeff: -0.173D-02-0.220D-02 0.774D-02 0.150D+00 0.204D+00 0.643D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=3.74D-05 DE=-8.00D-07 OVMax= 6.39D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.66643665073 Delta-E= -0.000000035689 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.66643665073 IErMin= 7 ErrMin= 2.74D-06 ErrMax= 2.74D-06 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 3.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02-0.292D-02-0.171D-02 0.472D-01 0.820D-01 0.340D+00 Coeff-Com: 0.537D+00 Coeff: -0.138D-02-0.292D-02-0.171D-02 0.472D-01 0.820D-01 0.340D+00 Coeff: 0.537D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.52D-07 MaxDP=1.12D-05 DE=-3.57D-08 OVMax= 1.54D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.66643665383 Delta-E= -0.000000003098 Rises=F Damp=F DIIS: error= 9.21D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.66643665383 IErMin= 8 ErrMin= 9.21D-07 ErrMax= 9.21D-07 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 3.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-03-0.863D-03-0.125D-02 0.141D-02 0.976D-02 0.515D-01 Coeff-Com: 0.223D+00 0.717D+00 Coeff: -0.261D-03-0.863D-03-0.125D-02 0.141D-02 0.976D-02 0.515D-01 Coeff: 0.223D+00 0.717D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=4.15D-06 DE=-3.10D-09 OVMax= 1.04D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.66643665410 Delta-E= -0.000000000274 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.66643665410 IErMin= 9 ErrMin= 2.20D-07 ErrMax= 2.20D-07 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-04-0.243D-03-0.465D-03-0.234D-02-0.241D-03 0.228D-02 Coeff-Com: 0.562D-01 0.332D+00 0.613D+00 Coeff: -0.468D-04-0.243D-03-0.465D-03-0.234D-02-0.241D-03 0.228D-02 Coeff: 0.562D-01 0.332D+00 0.613D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=1.30D-06 DE=-2.74D-10 OVMax= 2.80D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.66643665413 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.66643665413 IErMin=10 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 1.68D-12 BMatP= 1.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-06-0.484D-04-0.106D-03-0.113D-02-0.747D-03-0.307D-02 Coeff-Com: 0.593D-02 0.921D-01 0.294D+00 0.613D+00 Coeff: 0.104D-06-0.484D-04-0.106D-03-0.113D-02-0.747D-03-0.307D-02 Coeff: 0.593D-02 0.921D-01 0.294D+00 0.613D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=3.50D-07 DE=-2.59D-11 OVMax= 9.14D-07 Cycle 11 Pass 1 IDiag 1: E= -1268.66643665413 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.10D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.66643665413 IErMin=11 ErrMin= 6.10D-08 ErrMax= 6.10D-08 EMaxC= 1.00D-01 BMatC= 2.69D-13 BMatP= 1.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.784D-05 0.332D-05-0.280D-05-0.393D-03-0.446D-03-0.223D-02 Coeff-Com: -0.283D-02 0.111D-01 0.834D-01 0.335D+00 0.576D+00 Coeff: 0.784D-05 0.332D-05-0.280D-05-0.393D-03-0.446D-03-0.223D-02 Coeff: -0.283D-02 0.111D-01 0.834D-01 0.335D+00 0.576D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.89D-09 MaxDP=1.06D-07 DE= 4.55D-13 OVMax= 3.20D-07 SCF Done: E(RB+HF-LYP) = -1268.66643665 A.U. after 11 cycles Convg = 0.4894D-08 -V/T = 3.0309 S**2 = 0.0000 KE= 6.246893077843D+02 PE=-6.074663748977D+03 EE= 2.518124312203D+03 Leave Link 502 at Fri Jul 18 07:21:13 2008, MaxMem= 1009254400 cpu: 415.4 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 87 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 87 NOB= 87 NVA= 131 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.83232911D-01 Leave Link 801 at Fri Jul 18 07:21:24 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4219 LenP2D= 17090. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri Jul 18 07:21:43 2008, MaxMem= 1009254400 cpu: 31.6 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Jul 18 07:21:54 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 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. 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 Fri Jul 18 07:27:37 2008, MaxMem= 1009254400 cpu: 1323.5 (Enter /share/apps//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= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 366095196. 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. 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. 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. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 9.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 51 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.404953D+03 2 -0.188549D+02 0.269276D+03 3 -0.880215D+02 -0.988525D+01 0.360731D+03 Isotropic polarizability for W= 0.000000 344.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jul 18 07:32:27 2008, MaxMem= 1009254400 cpu: 1111.4 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.48747 -10.35770 -10.35762 -10.33115 -10.32361 Alpha occ. eigenvalues -- -10.32357 -3.74162 -3.74100 -3.73120 -3.72009 Alpha occ. eigenvalues -- -3.71727 -3.71527 -3.71433 -2.38463 -2.38090 Alpha occ. eigenvalues -- -2.38059 -2.37928 -2.37857 -2.37792 -2.37130 Alpha occ. eigenvalues -- -2.36888 -2.36826 -2.36085 -2.35927 -2.35792 Alpha occ. eigenvalues -- -2.35625 -2.35587 -2.35483 -2.35472 -2.35422 Alpha occ. eigenvalues -- -2.35338 -2.35294 -2.35134 -2.35064 -1.08009 Alpha occ. eigenvalues -- -0.92535 -0.89009 -0.75713 -0.75028 -0.65322 Alpha occ. eigenvalues -- -0.60632 -0.58876 -0.55651 -0.53860 -0.52683 Alpha occ. eigenvalues -- -0.50850 -0.49848 -0.49104 -0.48722 -0.48666 Alpha occ. eigenvalues -- -0.48551 -0.47804 -0.47740 -0.47525 -0.47290 Alpha occ. eigenvalues -- -0.46910 -0.46618 -0.46490 -0.46120 -0.45803 Alpha occ. eigenvalues -- -0.45759 -0.45501 -0.45423 -0.45379 -0.45296 Alpha occ. eigenvalues -- -0.45018 -0.44680 -0.44544 -0.44437 -0.44158 Alpha occ. eigenvalues -- -0.44111 -0.43603 -0.43406 -0.43257 -0.43136 Alpha occ. eigenvalues -- -0.42972 -0.42830 -0.42757 -0.42408 -0.42302 Alpha occ. eigenvalues -- -0.41426 -0.40318 -0.38653 -0.38627 -0.37447 Alpha occ. eigenvalues -- -0.34559 -0.31080 Alpha virt. eigenvalues -- -0.22757 -0.20522 -0.19187 -0.17732 -0.15826 Alpha virt. eigenvalues -- -0.14851 -0.14220 -0.13615 -0.12641 -0.12140 Alpha virt. eigenvalues -- -0.12038 -0.10764 -0.09129 -0.08461 -0.07884 Alpha virt. eigenvalues -- -0.07263 -0.07224 -0.06056 -0.05613 -0.05454 Alpha virt. eigenvalues -- -0.05281 -0.04409 -0.03854 -0.03751 -0.03138 Alpha virt. eigenvalues -- -0.02626 -0.01595 -0.00986 -0.00946 -0.00579 Alpha virt. eigenvalues -- 0.00532 0.00714 0.01245 0.01487 0.01999 Alpha virt. eigenvalues -- 0.02158 0.02713 0.03094 0.03260 0.04012 Alpha virt. eigenvalues -- 0.04515 0.06152 0.06483 0.06870 0.08090 Alpha virt. eigenvalues -- 0.08353 0.08824 0.09096 0.11303 0.11712 Alpha virt. eigenvalues -- 0.12695 0.13852 0.15407 0.16074 0.17628 Alpha virt. eigenvalues -- 0.18030 0.19764 0.20988 0.22427 0.22793 Alpha virt. eigenvalues -- 0.24449 0.26507 0.27737 0.29223 0.29609 Alpha virt. eigenvalues -- 0.30935 0.31952 0.33113 0.35347 0.35825 Alpha virt. eigenvalues -- 0.38865 0.39158 0.39604 0.40601 0.40807 Alpha virt. eigenvalues -- 0.41472 0.43590 0.43677 0.46155 0.46339 Alpha virt. eigenvalues -- 0.47132 0.47738 0.48747 0.50386 0.51853 Alpha virt. eigenvalues -- 0.52549 0.53518 0.54172 0.54876 0.55218 Alpha virt. eigenvalues -- 0.55839 0.57312 0.58326 0.58385 0.59199 Alpha virt. eigenvalues -- 0.60514 0.60870 0.63220 0.64319 0.65219 Alpha virt. eigenvalues -- 0.65629 0.65929 0.66596 0.70172 0.71887 Alpha virt. eigenvalues -- 0.73238 0.73905 0.76661 0.79633 0.84110 Alpha virt. eigenvalues -- 0.85778 0.88436 0.90571 0.95746 0.97220 Alpha virt. eigenvalues -- 0.98911 0.99212 1.01214 1.05454 1.09341 Alpha virt. eigenvalues -- 1.10841 1.13681 1.29190 1.37346 1.46543 Alpha virt. eigenvalues -- 1.48385 1.58690 1.71402 1.85372 2.31761 Alpha virt. eigenvalues -- 2.79852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.226826 0.470109 -0.071564 -0.024063 -0.175450 0.423356 2 C 0.470109 5.032565 0.519652 -0.051367 -0.023946 -0.046485 3 C -0.071564 0.519652 4.980148 0.519473 -0.071399 -0.031536 4 C -0.024063 -0.051367 0.519473 5.032618 0.470253 -0.046563 5 C -0.175450 -0.023946 -0.071399 0.470253 5.225844 0.423807 6 N 0.423356 -0.046485 -0.031536 -0.046563 0.423807 6.455307 7 H 0.004259 -0.025090 0.331503 -0.025120 0.004251 -0.000160 8 H 0.333124 -0.034364 0.005321 -0.000729 0.004107 -0.026866 9 H -0.022056 0.322640 -0.015476 0.004205 0.000680 0.003316 10 H 0.000683 0.004198 -0.015461 0.322548 -0.022031 0.003306 11 H 0.004140 -0.000724 0.005337 -0.034332 0.333004 -0.026994 12 Ag -0.005150 -0.000576 -0.003942 -0.000230 -0.004349 0.109514 13 Ag -0.000027 -0.000190 -0.000136 -0.000226 -0.000231 -0.005861 14 Ag 0.000473 0.000806 0.000481 0.000556 -0.000276 0.001718 15 Ag -0.000025 0.000043 0.000030 0.000085 0.000095 0.000349 16 Ag -0.000014 -0.000011 0.000006 -0.000002 0.000184 -0.000426 17 Ag -0.000001 0.000000 0.000000 0.000001 0.000000 0.000007 18 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.004259 0.333124 -0.022056 0.000683 0.004140 -0.005150 2 C -0.025090 -0.034364 0.322640 0.004198 -0.000724 -0.000576 3 C 0.331503 0.005321 -0.015476 -0.015461 0.005337 -0.003942 4 C -0.025120 -0.000729 0.004205 0.322548 -0.034332 -0.000230 5 C 0.004251 0.004107 0.000680 -0.022031 0.333004 -0.004349 6 N -0.000160 -0.026866 0.003316 0.003306 -0.026994 0.109514 7 H 0.444385 -0.000060 -0.001905 -0.001902 -0.000060 0.000299 8 H -0.000060 0.467586 0.000669 0.000002 -0.000114 0.002686 9 H -0.001905 0.000669 0.449063 -0.000080 0.000002 0.001024 10 H -0.001902 0.000002 -0.000080 0.449368 0.000690 0.000939 11 H -0.000060 -0.000114 0.000002 0.000690 0.469276 0.001207 12 Ag 0.000299 0.002686 0.001024 0.000939 0.001207 18.481672 13 Ag 0.000003 -0.000284 0.000033 0.000034 0.000154 0.158275 14 Ag -0.000062 -0.000583 -0.000040 0.000035 0.000955 0.062966 15 Ag 0.000000 0.000336 0.000008 -0.000013 -0.000184 0.007154 16 Ag 0.000000 0.000207 0.000004 0.000004 0.000013 0.002441 17 Ag 0.000000 0.000000 0.000000 0.000000 -0.000005 -0.000945 18 Ag 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000098 13 14 15 16 17 18 1 C -0.000027 0.000473 -0.000025 -0.000014 -0.000001 0.000000 2 C -0.000190 0.000806 0.000043 -0.000011 0.000000 0.000000 3 C -0.000136 0.000481 0.000030 0.000006 0.000000 0.000000 4 C -0.000226 0.000556 0.000085 -0.000002 0.000001 0.000000 5 C -0.000231 -0.000276 0.000095 0.000184 0.000000 0.000000 6 N -0.005861 0.001718 0.000349 -0.000426 0.000007 0.000000 7 H 0.000003 -0.000062 0.000000 0.000000 0.000000 0.000000 8 H -0.000284 -0.000583 0.000336 0.000207 0.000000 0.000001 9 H 0.000033 -0.000040 0.000008 0.000004 0.000000 0.000000 10 H 0.000034 0.000035 -0.000013 0.000004 0.000000 0.000000 11 H 0.000154 0.000955 -0.000184 0.000013 -0.000005 0.000000 12 Ag 0.158275 0.062966 0.007154 0.002441 -0.000945 -0.000098 13 Ag 18.697940 0.109157 -0.006077 0.012363 -0.000345 -0.001883 14 Ag 0.109157 18.556586 0.133571 0.022542 -0.000248 0.005520 15 Ag -0.006077 0.133571 18.643615 0.155712 -0.010528 -0.005164 16 Ag 0.012363 0.022542 0.155712 18.592325 0.039419 0.041798 17 Ag -0.000345 -0.000248 -0.010528 0.039419 18.606821 0.244520 18 Ag -0.001883 0.005520 -0.005164 0.041798 0.244520 18.611384 Mulliken atomic charges: 1 1 C -0.164622 2 C -0.167260 3 C -0.152436 4 C -0.167106 5 C -0.164544 6 N -0.235790 7 H 0.269658 8 H 0.248963 9 H 0.257914 10 H 0.257680 11 H 0.247637 12 Ag 0.187113 13 Ag 0.037301 14 Ag 0.105842 15 Ag 0.080991 16 Ag 0.133434 17 Ag 0.121304 18 Ag 0.103921 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084341 2 C 0.090654 3 C 0.117222 4 C 0.090574 5 C 0.083093 6 N -0.235790 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.187113 13 Ag 0.037301 14 Ag 0.105842 15 Ag 0.080991 16 Ag 0.133434 17 Ag 0.121304 18 Ag 0.103921 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.115494 2 C -0.117364 3 C 0.117953 4 C -0.118213 5 C 0.106960 6 N -0.436861 7 H 0.080288 8 H 0.076070 9 H 0.072375 10 H 0.071964 11 H 0.073946 12 Ag 0.399237 13 Ag -0.033536 14 Ag 0.171067 15 Ag 0.009247 16 Ag 0.151304 17 Ag 0.134605 18 Ag 0.125464 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.191564 2 C -0.044989 3 C 0.198241 4 C -0.046249 5 C 0.180906 6 N -0.436861 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.399237 13 Ag -0.033536 14 Ag 0.171067 15 Ag 0.009247 16 Ag 0.151304 17 Ag 0.134605 18 Ag 0.125464 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 32795.9382 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 24.2244 Y= 0.3110 Z= -11.0127 Tot= 26.6120 Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.9211 YY= -145.9158 ZZ= -81.1664 XY= -9.5907 XZ= -112.9374 YZ= 9.5729 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 100.3081 YY= -82.5288 ZZ= -17.7794 XY= -9.5907 XZ= -112.9374 YZ= 9.5729 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -787.8382 YYY= 123.1395 ZZZ= 1009.9359 XYY= -762.3835 XXY= -51.6999 XXZ= -523.0311 XZZ= -234.5393 YZZ= -2.9721 YYZ= 462.1397 XYZ= 52.5212 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-21288.2038 YYYY= -1487.3434 ZZZZ=-11590.5102 XXXY= 973.3501 XXXZ= 1151.3393 YYYX= 1474.9246 YYYZ= -738.7323 ZZZX= 6766.2247 ZZZY= -331.4567 XXYY= -5712.0742 XXZZ= -2915.2773 YYZZ= -2410.5764 XXYZ= 162.1742 YYXZ= 3131.5034 ZZXY= 21.6722 N-N= 1.663183692336D+03 E-N=-6.074663749819D+03 KE= 6.246893077843D+02 Exact polarizability: 404.953 -18.855 269.276 -88.021 -9.885 360.731 Approx polarizability: 581.943 -6.711 502.994 -82.320 -31.296 608.416 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jul 18 07:32:38 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole = 9.53063207D+00 1.22360383D-01-4.33272024D+00 Polarizability= 4.04953237D+02-1.88549355D+01 2.69276103D+02 -8.80214885D+01-9.88525338D+00 3.60730826D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000367565 -0.000358477 0.000290287 2 6 0.000052279 -0.000214884 -0.000391288 3 6 -0.000264550 0.000101592 0.000352064 4 6 0.000174153 0.000110926 -0.000380230 5 6 -0.000021045 0.000516333 0.000287610 6 7 0.000651267 -0.000254353 -0.001317446 7 1 0.000148946 -0.000063830 0.000038781 8 1 -0.000006927 -0.000089205 0.000171715 9 1 0.000114183 0.000044853 0.000158365 10 1 0.000056799 -0.000120866 0.000165247 11 1 0.000061442 0.000062902 0.000184068 12 47 -0.000904587 0.000363856 0.001519576 13 47 0.000096185 -0.000033656 0.000071942 14 47 0.000416424 -0.000006702 -0.000405875 15 47 0.000235788 0.000019699 0.000196737 16 47 -0.000830639 -0.000352929 0.000657285 17 47 0.000237547 -0.000019002 0.000013877 18 47 0.000150300 0.000293744 0.000277011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519576 RMS 0.000406091 Leave Link 716 at Fri Jul 18 07:32:49 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 3 EMax= 7.80D-04 Max difference between off-diagonal Polarizability IMax= 1 JMax= 2 EMax= 6.99D-02 Max difference between analytic and numerical Polarizability IMax= 1 EMax= 6.26D-01 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 1 KMax= 2 EMax= 9.06D+00 Final packed hyperpolarizability: K= 1 block: 1 1 0.433397D+03 K= 2 block: 1 2 1 0.874526D+03 2 0.817974D+03 0.117425D+03 K= 3 block: 1 2 3 1 -0.132763D+04 2 -0.268987D+03 -0.139711D+03 3 0.977282D+03 -0.701665D+03 -0.131323D+04 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 43 EMax= 4.60D-02 Leave Link 106 at Fri Jul 18 07:33:00 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l716.exe) Dipole = 9.69481121D+00 1.42268415D-01-5.01124138D+00 Polarizability= 4.01908718D+02-1.92961120D+01 2.68886538D+02 -8.58239733D+01-1.11841611D+01 3.57628626D+02 HyperPolar = 4.33396623D+02 8.74526174D+02 8.17974001D+02 1.17424912D+02-1.32762544D+03-2.68986502D+02 -1.39710900D+02 9.77281855D+02-7.01665296D+02 -1.31322838D+03 Full mass-weighted force constant matrix: Low frequencies --- -1.2266 -0.0003 -0.0002 0.0002 2.5037 3.2966 Low frequencies --- 5.6635 7.2192 10.5603 Diagonal vibrational polarizability: 262.5035772 397.2525017 104.6895321 Diagonal vibrational hyperpolarizability: -5282.7402618 12211.8177183 -562.6693173 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 -- 5.3465 6.2272 10.4037 Red. masses -- 5.0553 8.4873 22.8714 Frc consts -- 0.0001 0.0002 0.0015 IR Inten -- 0.2241 0.3524 0.6087 Raman Activ -- 4.0266 2.4483 4.1310 Depolar (P) -- 0.7500 0.7480 0.7041 Depolar (U) -- 0.8571 0.8558 0.8264 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 0.14 -0.12 0.18 -0.08 0.01 0.02 -0.05 2 6 0.24 -0.01 0.16 -0.12 0.23 -0.09 -0.06 0.04 -0.09 3 6 0.08 0.07 0.03 0.06 0.19 -0.02 -0.20 0.09 -0.18 4 6 -0.12 0.13 -0.12 0.24 0.10 0.05 -0.27 0.12 -0.21 5 6 -0.13 0.12 -0.12 0.22 0.05 0.06 -0.20 0.10 -0.17 6 7 0.03 0.04 0.01 0.05 0.09 -0.01 -0.06 0.05 -0.08 7 1 0.09 0.07 0.03 0.07 0.23 -0.03 -0.26 0.10 -0.21 8 1 0.34 -0.08 0.24 -0.26 0.21 -0.12 0.12 -0.02 0.02 9 1 0.39 -0.06 0.27 -0.26 0.31 -0.14 0.00 0.01 -0.06 10 1 -0.25 0.19 -0.22 0.38 0.06 0.10 -0.38 0.16 -0.28 11 1 -0.27 0.16 -0.23 0.35 -0.02 0.11 -0.25 0.12 -0.19 12 47 0.01 0.02 0.00 0.03 0.02 0.00 0.04 0.03 -0.02 13 47 -0.03 -0.03 -0.01 -0.03 -0.10 0.00 0.21 0.06 0.01 14 47 -0.01 -0.02 -0.02 -0.01 -0.06 -0.01 0.06 -0.06 0.12 15 47 -0.03 -0.05 -0.03 0.00 -0.09 -0.04 0.08 -0.12 0.05 16 47 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.07 0.05 17 47 0.01 0.02 0.04 -0.04 0.06 0.05 -0.18 0.05 -0.04 18 47 0.03 0.03 0.01 0.02 0.07 0.01 -0.15 0.06 -0.08 4 5 6 A A A Frequencies -- 12.5733 16.3960 21.5799 Red. masses -- 87.8744 12.6759 84.3968 Frc consts -- 0.0082 0.0020 0.0232 IR Inten -- 0.0255 0.4264 0.2357 Raman Activ -- 3.2435 5.9169 2.5970 Depolar (P) -- 0.7495 0.6961 0.7471 Depolar (U) -- 0.8568 0.8208 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.03 0.15 -0.05 -0.01 -0.05 0.05 0.03 2 6 0.04 -0.09 0.04 0.26 -0.09 0.06 -0.12 0.08 -0.02 3 6 0.05 -0.11 0.09 0.34 -0.12 0.11 -0.15 0.10 -0.05 4 6 0.04 -0.09 0.12 0.30 -0.11 0.08 -0.11 0.08 -0.03 5 6 0.04 -0.04 0.11 0.19 -0.06 0.01 -0.04 0.05 0.02 6 7 0.03 -0.02 0.06 0.11 -0.03 -0.04 -0.01 0.03 0.04 7 1 0.05 -0.15 0.10 0.42 -0.16 0.17 -0.21 0.13 -0.09 8 1 0.03 -0.02 -0.01 0.09 -0.03 -0.05 -0.02 0.03 0.05 9 1 0.05 -0.10 0.01 0.29 -0.10 0.08 -0.14 0.09 -0.03 10 1 0.05 -0.10 0.16 0.35 -0.13 0.12 -0.14 0.09 -0.05 11 1 0.03 -0.02 0.13 0.15 -0.05 -0.01 -0.01 0.03 0.03 12 47 0.03 0.06 0.04 0.01 0.01 -0.11 0.04 0.00 0.08 13 47 0.03 0.23 0.03 0.05 0.01 -0.10 -0.06 0.05 0.05 14 47 -0.02 0.00 -0.03 -0.01 -0.02 -0.05 0.00 -0.01 -0.04 15 47 -0.07 -0.14 -0.10 -0.06 0.06 0.10 0.06 0.31 0.17 16 47 -0.03 -0.04 -0.03 0.01 -0.04 0.07 -0.08 -0.50 -0.29 17 47 -0.46 0.17 -0.29 -0.09 0.02 0.04 -0.19 -0.04 0.29 18 47 0.49 -0.23 0.32 -0.07 0.02 0.02 0.30 0.14 -0.25 7 8 9 A A A Frequencies -- 27.4753 28.3078 33.6066 Red. masses -- 16.9317 28.1349 33.5764 Frc consts -- 0.0075 0.0133 0.0223 IR Inten -- 0.6741 0.5928 0.0096 Raman Activ -- 0.1833 0.6187 0.4044 Depolar (P) -- 0.7373 0.6854 0.7496 Depolar (U) -- 0.8488 0.8134 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 -0.13 0.01 -0.01 -0.08 -0.11 0.02 0.11 2 6 -0.04 -0.20 -0.16 0.13 -0.16 0.02 0.01 0.15 0.16 3 6 -0.16 -0.25 -0.04 0.17 -0.23 0.16 0.15 0.18 0.07 4 6 -0.18 -0.15 0.10 0.08 -0.15 0.18 0.17 0.08 -0.06 5 6 -0.08 0.00 0.12 -0.04 0.01 0.08 0.05 -0.04 -0.10 6 7 0.04 0.05 0.01 -0.07 0.07 -0.05 -0.09 -0.08 -0.01 7 1 -0.24 -0.36 -0.06 0.26 -0.35 0.24 0.25 0.28 0.11 8 1 0.16 -0.01 -0.21 -0.02 0.04 -0.19 -0.22 -0.01 0.18 9 1 -0.02 -0.28 -0.27 0.19 -0.23 -0.01 -0.01 0.22 0.26 10 1 -0.27 -0.18 0.19 0.10 -0.19 0.29 0.28 0.10 -0.13 11 1 -0.09 0.08 0.22 -0.11 0.08 0.10 0.06 -0.12 -0.20 12 47 0.13 0.18 0.02 -0.14 0.19 -0.12 -0.17 -0.18 -0.03 13 47 -0.09 -0.14 0.00 0.11 -0.13 -0.03 0.02 -0.05 0.00 14 47 0.07 0.12 -0.04 -0.05 0.06 0.24 0.14 0.38 0.08 15 47 -0.08 -0.03 0.01 0.12 -0.04 -0.04 -0.10 -0.09 -0.05 16 47 0.08 -0.06 0.06 -0.16 0.02 -0.13 0.10 -0.10 0.03 17 47 -0.04 0.00 -0.02 0.03 -0.03 0.04 -0.04 0.00 0.00 18 47 -0.02 0.00 -0.02 0.07 -0.02 0.00 0.03 0.02 -0.06 10 11 12 A A A Frequencies -- 59.6297 76.3537 90.4465 Red. masses -- 39.3241 76.0829 103.7571 Frc consts -- 0.0824 0.2613 0.5001 IR Inten -- 0.0569 0.0491 1.1401 Raman Activ -- 2.4863 4.0274 7.3065 Depolar (P) -- 0.1646 0.7189 0.7244 Depolar (U) -- 0.2827 0.8365 0.8402 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.08 -0.03 -0.12 0.05 -0.06 0.04 -0.01 0.02 2 6 0.01 0.00 -0.14 0.02 0.00 0.04 -0.01 0.00 -0.01 3 6 -0.07 0.05 -0.22 0.10 -0.04 0.09 -0.04 0.01 -0.02 4 6 0.03 0.00 -0.18 0.02 -0.01 0.04 -0.01 0.01 0.00 5 6 0.19 -0.09 -0.06 -0.12 0.05 -0.05 0.03 -0.01 0.03 6 7 0.25 -0.13 0.01 -0.18 0.08 -0.09 0.05 -0.02 0.04 7 1 -0.20 0.12 -0.31 0.21 -0.08 0.17 -0.07 0.03 -0.05 8 1 0.24 -0.12 0.03 -0.18 0.08 -0.10 0.06 -0.02 0.04 9 1 -0.05 0.04 -0.17 0.06 -0.02 0.07 -0.02 0.01 -0.02 10 1 -0.02 0.03 -0.23 0.07 -0.03 0.08 -0.03 0.01 -0.01 11 1 0.26 -0.13 -0.03 -0.18 0.07 -0.09 0.05 -0.01 0.04 12 47 0.26 -0.13 0.04 -0.16 0.07 -0.09 0.03 -0.01 0.02 13 47 0.05 -0.03 -0.05 -0.28 0.12 -0.02 0.05 -0.02 -0.01 14 47 0.09 0.18 -0.01 0.11 0.04 -0.18 -0.06 -0.03 0.04 15 47 0.03 0.02 -0.06 0.53 -0.03 -0.16 -0.06 0.04 -0.07 16 47 -0.30 0.11 -0.14 0.19 -0.03 0.05 0.10 0.51 0.24 17 47 -0.10 -0.04 0.16 -0.20 -0.06 0.25 -0.33 -0.37 0.25 18 47 -0.11 -0.07 0.14 -0.16 -0.13 0.15 0.27 -0.12 -0.48 13 14 15 A A A Frequencies -- 90.5501 102.1097 107.4932 Red. masses -- 27.9902 16.0290 9.1709 Frc consts -- 0.1352 0.0985 0.0624 IR Inten -- 0.3153 2.3696 0.5868 Raman Activ -- 7.6877 7.8288 6.6596 Depolar (P) -- 0.2065 0.5693 0.3503 Depolar (U) -- 0.3423 0.7256 0.5188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.09 0.09 -0.19 0.08 -0.13 -0.17 0.07 -0.19 2 6 -0.06 0.03 0.19 0.04 -0.02 0.03 0.07 -0.03 -0.03 3 6 0.02 -0.01 0.26 0.19 -0.07 0.12 0.22 -0.09 0.07 4 6 -0.07 0.02 0.20 0.05 -0.02 0.03 0.07 -0.03 -0.02 5 6 -0.21 0.08 0.10 -0.19 0.08 -0.13 -0.17 0.07 -0.18 6 7 -0.26 0.11 0.05 -0.28 0.11 -0.19 -0.25 0.10 -0.24 7 1 0.14 -0.06 0.34 0.40 -0.16 0.26 0.43 -0.18 0.21 8 1 -0.27 0.11 0.05 -0.30 0.12 -0.20 -0.27 0.11 -0.26 9 1 -0.01 0.00 0.22 0.12 -0.05 0.08 0.15 -0.06 0.02 10 1 -0.02 0.00 0.23 0.13 -0.05 0.08 0.15 -0.06 0.04 11 1 -0.28 0.12 0.06 -0.30 0.12 -0.20 -0.27 0.11 -0.25 12 47 -0.08 0.04 0.09 0.01 0.00 0.00 0.11 -0.05 0.03 13 47 0.26 -0.12 0.07 -0.04 0.02 0.05 -0.02 0.01 0.01 14 47 0.09 -0.05 -0.21 0.14 0.01 -0.11 -0.07 0.00 0.08 15 47 -0.09 0.10 -0.12 0.02 -0.10 0.17 -0.03 0.05 -0.07 16 47 0.03 0.02 -0.08 -0.15 0.05 0.01 0.05 -0.02 -0.01 17 47 -0.04 0.01 0.07 0.02 -0.02 -0.04 -0.01 0.01 0.01 18 47 -0.06 -0.04 0.06 0.05 0.03 -0.05 -0.01 -0.01 0.01 16 17 18 A A A Frequencies -- 121.7133 140.8995 145.2638 Red. masses -- 23.0296 5.7553 49.4098 Frc consts -- 0.2010 0.0673 0.6143 IR Inten -- 2.2337 0.2039 13.0253 Raman Activ -- 11.9431 0.4246 23.5359 Depolar (P) -- 0.1358 0.4931 0.0143 Depolar (U) -- 0.2391 0.6605 0.0281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.06 0.21 0.17 0.17 -0.15 -0.06 0.10 0.13 2 6 -0.13 0.06 0.25 0.09 -0.04 -0.16 -0.08 0.04 0.14 3 6 -0.10 0.05 0.26 -0.04 -0.10 -0.01 -0.12 0.01 0.19 4 6 -0.12 0.04 0.23 -0.08 0.03 0.15 -0.13 0.04 0.23 5 6 -0.16 0.04 0.20 0.00 0.23 0.14 -0.11 0.10 0.22 6 7 -0.17 0.05 0.18 0.12 0.29 0.00 -0.06 0.12 0.15 7 1 -0.06 0.04 0.29 -0.10 -0.25 -0.01 -0.13 -0.03 0.20 8 1 -0.20 0.06 0.22 0.26 0.22 -0.26 -0.04 0.11 0.11 9 1 -0.11 0.05 0.26 0.13 -0.14 -0.29 -0.06 0.00 0.10 10 1 -0.10 0.04 0.23 -0.18 -0.02 0.28 -0.15 0.03 0.26 11 1 -0.18 0.06 0.19 -0.03 0.33 0.26 -0.12 0.14 0.26 12 47 0.08 -0.03 0.11 -0.04 -0.08 0.01 0.02 -0.03 -0.04 13 47 0.04 -0.02 -0.31 0.01 0.01 0.00 -0.12 0.06 -0.20 14 47 -0.11 0.07 -0.03 -0.01 0.01 -0.01 0.21 -0.11 0.16 15 47 0.10 -0.04 0.03 0.01 0.00 0.00 -0.14 -0.07 0.17 16 47 -0.04 -0.04 0.08 -0.01 0.00 0.01 0.17 0.13 -0.29 17 47 0.02 -0.02 -0.04 0.00 -0.01 0.00 -0.01 0.18 0.13 18 47 0.02 0.04 -0.01 0.00 0.01 0.00 -0.06 -0.21 -0.05 19 20 21 A A A Frequencies -- 165.8079 183.2946 207.2069 Red. masses -- 64.2387 75.8042 24.3115 Frc consts -- 1.0405 1.5005 0.6150 IR Inten -- 3.4983 0.8833 9.1071 Raman Activ -- 25.2420 9.4860 7.7636 Depolar (P) -- 0.0452 0.6928 0.0984 Depolar (U) -- 0.0865 0.8185 0.1792 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 -0.16 0.07 -0.04 -0.14 0.10 -0.07 -0.22 2 6 0.09 -0.04 -0.16 0.08 -0.04 -0.14 0.13 -0.07 -0.23 3 6 0.11 -0.04 -0.18 0.09 -0.03 -0.16 0.16 -0.06 -0.26 4 6 0.10 -0.03 -0.18 0.09 -0.03 -0.15 0.14 -0.04 -0.24 5 6 0.10 -0.04 -0.17 0.08 -0.03 -0.14 0.12 -0.03 -0.23 6 7 0.07 -0.04 -0.13 0.05 -0.03 -0.11 0.07 -0.04 -0.16 7 1 0.11 -0.03 -0.18 0.10 -0.03 -0.15 0.17 -0.06 -0.25 8 1 0.09 -0.05 -0.16 0.08 -0.04 -0.15 0.12 -0.06 -0.25 9 1 0.09 -0.03 -0.15 0.07 -0.03 -0.13 0.12 -0.05 -0.21 10 1 0.10 -0.03 -0.17 0.09 -0.03 -0.14 0.13 -0.04 -0.23 11 1 0.10 -0.06 -0.19 0.08 -0.04 -0.16 0.13 -0.06 -0.27 12 47 -0.03 0.01 0.11 -0.05 0.02 0.14 -0.16 0.07 0.31 13 47 0.12 -0.05 0.10 0.06 -0.03 0.01 -0.01 0.01 -0.16 14 47 -0.33 0.17 -0.18 -0.25 0.11 -0.10 0.12 -0.05 0.04 15 47 0.10 -0.12 0.17 0.01 -0.17 0.28 -0.02 0.03 -0.04 16 47 0.01 0.00 0.00 0.30 0.15 -0.39 -0.03 -0.01 0.03 17 47 0.07 0.36 0.13 -0.10 -0.30 -0.04 0.00 0.01 0.00 18 47 -0.01 -0.34 -0.20 -0.03 0.24 0.21 0.00 -0.01 -0.01 22 23 24 A A A Frequencies -- 398.8573 437.4684 648.7031 Red. masses -- 2.5853 3.6638 7.0436 Frc consts -- 0.2423 0.4131 1.7464 IR Inten -- 0.0049 1.7265 10.7660 Raman Activ -- 0.1534 0.7010 1.8358 Depolar (P) -- 0.7449 0.3475 0.6227 Depolar (U) -- 0.8538 0.5158 0.7675 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.06 0.10 -0.07 0.03 -0.05 -0.10 -0.19 0.04 2 6 -0.15 0.06 -0.10 -0.14 0.05 -0.09 -0.09 -0.24 -0.01 3 6 0.00 0.00 0.00 0.21 -0.08 0.14 0.19 -0.07 -0.33 4 6 0.15 -0.06 0.10 -0.13 0.05 -0.09 0.09 0.24 0.00 5 6 -0.15 0.06 -0.10 -0.08 0.03 -0.05 0.05 0.21 0.04 6 7 0.00 0.00 0.00 0.23 -0.09 0.15 -0.18 0.07 0.32 7 1 0.00 0.00 0.00 0.51 -0.20 0.34 0.19 -0.08 -0.33 8 1 0.40 -0.16 0.27 -0.17 0.07 -0.11 0.10 -0.08 -0.20 9 1 -0.32 0.13 -0.22 -0.29 0.11 -0.20 -0.19 -0.02 0.26 10 1 0.33 -0.13 0.22 -0.29 0.11 -0.19 -0.13 0.15 0.27 11 1 -0.40 0.16 -0.27 -0.18 0.07 -0.12 0.13 -0.01 -0.19 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 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 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 666.1733 730.1288 785.4563 Red. masses -- 6.4462 1.6715 1.7161 Frc consts -- 1.6855 0.5250 0.6238 IR Inten -- 0.0014 56.1403 48.0829 Raman Activ -- 7.0068 0.4365 0.0740 Depolar (P) -- 0.7500 0.5953 0.4770 Depolar (U) -- 0.8571 0.7463 0.6459 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.25 -0.20 0.06 -0.02 0.04 -0.09 0.04 -0.06 2 6 0.21 0.18 -0.21 -0.10 0.04 -0.07 0.02 -0.01 0.01 3 6 0.06 0.15 0.00 0.04 -0.02 0.03 -0.10 0.04 -0.07 4 6 -0.04 0.27 0.21 -0.10 0.04 -0.07 0.02 -0.01 0.01 5 6 -0.19 -0.17 0.19 0.06 -0.02 0.04 -0.09 0.04 -0.06 6 7 -0.05 -0.13 0.00 -0.09 0.03 -0.06 0.10 -0.04 0.07 7 1 -0.10 -0.25 0.00 0.42 -0.16 0.28 0.28 -0.11 0.19 8 1 -0.03 -0.29 -0.12 0.43 -0.17 0.28 0.11 -0.04 0.07 9 1 0.16 0.30 -0.06 0.15 -0.06 0.10 0.49 -0.19 0.33 10 1 0.09 0.33 0.06 0.15 -0.06 0.10 0.49 -0.19 0.33 11 1 -0.17 -0.24 0.12 0.43 -0.17 0.28 0.11 -0.04 0.08 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 916.8742 980.7277 1017.0676 Red. masses -- 1.2516 1.3384 6.9718 Frc consts -- 0.6199 0.7585 4.2491 IR Inten -- 0.0167 0.0254 29.0502 Raman Activ -- 0.0953 0.7882 83.2370 Depolar (P) -- 0.6634 0.6841 0.1054 Depolar (U) -- 0.7977 0.8124 0.1908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.04 -0.08 0.03 -0.05 0.02 0.20 0.08 2 6 -0.05 0.02 -0.04 0.03 -0.01 0.02 0.19 0.24 -0.15 3 6 0.00 0.00 0.00 0.06 -0.02 0.04 0.10 -0.04 -0.18 4 6 0.05 -0.02 0.04 0.03 -0.01 0.02 -0.02 -0.31 -0.15 5 6 0.06 -0.02 0.04 -0.08 0.03 -0.05 -0.12 -0.16 0.08 6 7 0.00 0.00 0.00 0.02 -0.01 0.01 -0.18 0.07 0.32 7 1 0.00 0.00 0.00 -0.40 0.15 -0.26 0.11 -0.05 -0.21 8 1 0.38 -0.15 0.25 0.45 -0.18 0.30 -0.01 0.20 0.15 9 1 0.41 -0.16 0.27 -0.14 0.06 -0.09 0.23 0.23 -0.21 10 1 -0.41 0.16 -0.27 -0.14 0.06 -0.09 0.02 -0.33 -0.21 11 1 -0.37 0.14 -0.25 0.46 -0.18 0.30 -0.15 -0.14 0.15 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 1023.9187 1056.5172 1060.2687 Red. masses -- 1.4480 4.9723 1.3629 Frc consts -- 0.8945 3.2701 0.9027 IR Inten -- 0.0057 10.3082 0.2480 Raman Activ -- 0.3394 34.2587 0.0803 Depolar (P) -- 0.7352 0.2155 0.6603 Depolar (U) -- 0.8474 0.3545 0.7954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.05 0.02 -0.20 -0.15 -0.02 0.00 -0.02 2 6 0.08 -0.03 0.05 0.07 0.05 -0.08 0.07 -0.03 0.04 3 6 0.00 0.00 0.00 -0.16 0.06 0.30 -0.10 0.04 -0.06 4 6 -0.08 0.03 -0.05 0.02 -0.08 -0.08 0.07 -0.03 0.04 5 6 0.08 -0.03 0.05 0.15 0.14 -0.15 -0.01 0.01 -0.01 6 7 0.00 0.00 0.00 -0.13 0.05 0.23 -0.01 0.00 0.00 7 1 0.00 0.00 0.00 -0.22 0.08 0.28 0.54 -0.21 0.37 8 1 0.39 -0.15 0.26 0.18 -0.12 -0.36 0.13 -0.05 0.07 9 1 -0.38 0.15 -0.26 0.15 -0.10 -0.22 -0.37 0.14 -0.26 10 1 0.39 -0.15 0.26 0.18 -0.02 -0.22 -0.36 0.14 -0.25 11 1 -0.39 0.15 -0.26 0.22 -0.04 -0.36 0.12 -0.05 0.07 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 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 1089.8385 1093.1063 1206.4763 Red. masses -- 1.9483 1.8575 1.0829 Frc consts -- 1.3634 1.3077 0.9287 IR Inten -- 29.3236 1.6647 2.0095 Raman Activ -- 2.2059 0.0312 3.4448 Depolar (P) -- 0.2181 0.7500 0.7500 Depolar (U) -- 0.3580 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.13 0.01 0.02 -0.09 -0.09 0.00 0.00 0.00 2 6 -0.04 -0.13 -0.02 -0.06 -0.06 0.06 0.01 -0.02 -0.03 3 6 -0.02 0.01 0.04 0.04 0.10 0.00 0.02 0.06 0.00 4 6 0.06 0.12 -0.02 0.00 -0.09 -0.06 -0.02 -0.01 0.03 5 6 -0.06 -0.13 0.01 -0.08 -0.05 0.09 0.00 0.00 0.00 6 7 -0.03 0.01 0.05 0.04 0.10 0.00 -0.01 -0.02 0.00 7 1 -0.03 0.02 0.05 0.21 0.55 0.00 0.24 0.63 0.00 8 1 0.16 0.21 -0.13 0.23 0.02 -0.34 -0.07 -0.04 0.08 9 1 0.09 -0.45 -0.39 -0.15 0.13 0.30 0.13 -0.31 -0.38 10 1 0.38 0.27 -0.40 0.18 -0.02 -0.28 -0.31 -0.14 0.38 11 1 -0.02 -0.25 -0.11 -0.16 0.18 0.34 0.02 -0.07 -0.08 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 1253.7126 1316.9863 1399.6190 Red. masses -- 1.2278 8.6496 1.2009 Frc consts -- 1.1371 8.8391 1.3860 IR Inten -- 23.1877 0.2350 1.8910 Raman Activ -- 8.4080 0.1146 0.1550 Depolar (P) -- 0.3449 0.7493 0.7491 Depolar (U) -- 0.5129 0.8567 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.04 -0.23 -0.16 0.26 -0.03 -0.01 0.04 2 6 0.02 -0.01 -0.03 0.07 -0.15 -0.19 -0.01 0.02 0.03 3 6 0.00 0.00 -0.01 0.09 0.23 0.00 0.03 0.07 0.00 4 6 0.02 -0.01 -0.03 -0.15 -0.07 0.19 0.02 0.01 -0.03 5 6 0.00 0.08 0.04 0.07 -0.27 -0.26 0.02 -0.03 -0.04 6 7 0.01 0.00 -0.01 0.15 0.40 0.00 -0.02 -0.05 0.00 7 1 0.00 0.00 -0.01 -0.17 -0.43 0.00 -0.13 -0.33 0.00 8 1 -0.33 -0.22 0.37 -0.15 -0.10 0.17 0.35 0.21 -0.41 9 1 0.13 -0.25 -0.34 -0.01 0.03 0.03 0.08 -0.19 -0.23 10 1 0.26 0.10 -0.34 0.02 0.01 -0.03 -0.19 -0.09 0.23 11 1 -0.10 0.39 0.37 0.05 -0.18 -0.17 -0.12 0.39 0.41 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 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 1479.4993 1509.3994 1612.9720 Red. masses -- 2.0564 1.7966 5.3435 Frc consts -- 2.6521 2.4117 8.1908 IR Inten -- 40.4421 3.8768 0.4230 Raman Activ -- 0.7594 2.8247 11.6317 Depolar (P) -- 0.7499 0.6328 0.7497 Depolar (U) -- 0.8571 0.7751 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.09 0.07 0.07 -0.07 0.10 0.14 -0.08 2 6 0.07 -0.05 -0.13 0.00 -0.10 -0.07 -0.04 -0.22 -0.07 3 6 -0.02 -0.06 0.00 -0.04 0.02 0.07 0.15 0.39 0.00 4 6 -0.08 0.01 0.13 0.07 0.07 -0.06 -0.12 -0.19 0.07 5 6 0.07 0.03 -0.09 0.01 -0.10 -0.07 0.02 0.17 0.08 6 7 -0.04 -0.11 0.00 -0.04 0.01 0.06 -0.07 -0.18 0.00 7 1 0.19 0.50 0.00 -0.05 0.02 0.09 -0.21 -0.54 0.00 8 1 0.23 0.23 -0.21 -0.32 -0.15 0.40 -0.16 -0.01 0.24 9 1 -0.06 0.29 0.27 -0.14 0.21 0.33 -0.14 -0.05 0.19 10 1 0.25 0.18 -0.26 -0.25 -0.06 0.33 0.08 -0.13 -0.19 11 1 -0.01 0.32 0.21 -0.14 0.33 0.40 0.11 -0.11 -0.24 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1636.7919 3224.0819 3229.7293 Red. masses -- 5.0658 1.0888 1.0895 Frc consts -- 7.9963 6.6681 6.6960 IR Inten -- 39.1880 1.0866 1.3170 Raman Activ -- 27.6596 29.4389 69.1523 Depolar (P) -- 0.6972 0.7144 0.7496 Depolar (U) -- 0.8216 0.8334 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.01 -0.23 0.00 0.02 0.01 0.00 -0.04 -0.02 2 6 -0.11 0.13 0.25 -0.02 -0.03 0.02 0.02 0.03 -0.01 3 6 0.08 -0.03 -0.13 0.03 -0.01 -0.05 0.00 0.00 0.00 4 6 -0.17 -0.02 0.25 0.00 0.04 0.02 0.00 0.03 0.01 5 6 0.11 -0.11 -0.23 -0.01 -0.02 0.01 -0.03 -0.03 0.02 6 7 -0.06 0.02 0.10 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 -0.03 -0.16 -0.34 0.13 0.58 0.02 -0.01 -0.03 8 1 -0.23 -0.23 0.22 -0.01 -0.21 -0.11 0.02 0.51 0.27 9 1 0.05 -0.29 -0.24 0.23 0.31 -0.17 -0.23 -0.31 0.16 10 1 0.23 0.18 -0.24 -0.04 -0.42 -0.19 -0.03 -0.36 -0.16 11 1 -0.02 0.33 0.22 0.16 0.19 -0.13 0.33 0.39 -0.26 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 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3237.2857 3249.2970 3258.5417 Red. masses -- 1.0952 1.0979 1.1032 Frc consts -- 6.7623 6.8295 6.9015 IR Inten -- 0.8013 9.3978 4.8766 Raman Activ -- 50.9853 33.7550 325.1560 Depolar (P) -- 0.6834 0.7434 0.1110 Depolar (U) -- 0.8119 0.8528 0.1999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.02 0.00 -0.03 -0.02 0.00 0.03 0.02 2 6 0.00 0.01 0.00 -0.03 -0.04 0.02 0.03 0.04 -0.02 3 6 0.03 -0.01 -0.04 0.00 0.00 0.00 0.02 -0.01 -0.04 4 6 0.00 -0.01 0.00 0.00 -0.05 -0.02 0.00 -0.04 -0.02 5 6 0.03 0.03 -0.02 -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 -0.29 0.11 0.49 -0.01 0.00 0.02 -0.22 0.08 0.37 8 1 0.02 0.51 0.27 0.01 0.34 0.18 -0.01 -0.30 -0.16 9 1 -0.06 -0.09 0.04 0.31 0.41 -0.23 -0.31 -0.41 0.22 10 1 0.01 0.10 0.04 0.05 0.54 0.24 0.04 0.47 0.21 11 1 -0.31 -0.37 0.25 0.24 0.28 -0.20 0.19 0.22 -0.15 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 Atom 17 has atomic number 47 and mass 106.90509 Atom 18 has atomic number 47 and mass 106.90509 Molecular mass: 827.37783 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 8477.65688******************** X 0.86080 0.41948 0.28820 Y -0.12959 -0.36695 0.92117 Z -0.49217 0.83029 0.26151 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01022 0.00240 0.00220 Rotational constants (GHZ): 0.21288 0.05006 0.04583 Zero-point vibrational energy 246264.3 (Joules/Mol) 58.85859 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 7.69 8.96 14.97 18.09 23.59 (Kelvin) 31.05 39.53 40.73 48.35 85.79 109.86 130.13 130.28 146.91 154.66 175.12 202.72 209.00 238.56 263.72 298.12 573.87 629.42 933.34 958.47 1050.49 1130.10 1319.18 1411.05 1463.33 1473.19 1520.09 1525.49 1568.03 1572.73 1735.85 1803.81 1894.85 2013.74 2128.67 2171.69 2320.70 2354.98 4638.73 4646.85 4657.73 4675.01 4688.31 Zero-point correction= 0.093797 (Hartree/Particle) Thermal correction to Energy= 0.114439 Thermal correction to Enthalpy= 0.115384 Thermal correction to Gibbs Free Energy= 0.024976 Sum of electronic and zero-point Energies= -1268.581469 Sum of electronic and thermal Energies= -1268.560827 Sum of electronic and thermal Enthalpies= -1268.559883 Sum of electronic and thermal Free Energies= -1268.650290 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.812 56.701 190.278 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 46.017 Rotational 0.889 2.981 37.729 Vibrational 70.034 50.739 106.532 Vibration 1 0.593 1.987 9.255 Vibration 2 0.593 1.987 8.952 Vibration 3 0.593 1.987 7.932 Vibration 4 0.593 1.987 7.556 Vibration 5 0.593 1.986 7.029 Vibration 6 0.593 1.985 6.483 Vibration 7 0.593 1.984 6.004 Vibration 8 0.593 1.984 5.945 Vibration 9 0.594 1.983 5.604 Vibration 10 0.597 1.974 4.469 Vibration 11 0.599 1.965 3.982 Vibration 12 0.602 1.956 3.650 Vibration 13 0.602 1.956 3.648 Vibration 14 0.604 1.947 3.414 Vibration 15 0.606 1.943 3.314 Vibration 16 0.609 1.931 3.073 Vibration 17 0.615 1.912 2.792 Vibration 18 0.617 1.908 2.733 Vibration 19 0.624 1.884 2.482 Vibration 20 0.631 1.863 2.295 Vibration 21 0.641 1.830 2.068 Vibration 22 0.765 1.473 0.967 Vibration 23 0.798 1.389 0.835 Q Log10(Q) Ln(Q) Total Bot 0.324904D-11 -11.488245 -26.452661 Total V=0 0.452223D+32 31.655353 72.889143 Vib (Bot) 0.884428D-28 -28.053337 -64.595196 Vib (Bot) 1 0.387576D+02 1.588356 3.657326 Vib (Bot) 2 0.332759D+02 1.522130 3.504833 Vib (Bot) 3 0.199162D+02 1.299207 2.991534 Vib (Bot) 4 0.164789D+02 1.216927 2.802078 Vib (Bot) 5 0.126354D+02 1.101590 2.536504 Vib (Bot) 6 0.959835D+01 0.982197 2.261591 Vib (Bot) 7 0.753669D+01 0.877181 2.019783 Vib (Bot) 8 0.731472D+01 0.864198 1.989889 Vib (Bot) 9 0.615945D+01 0.789542 1.817988 Vib (Bot) 10 0.346323D+01 0.539482 1.242202 Vib (Bot) 11 0.269872D+01 0.431158 0.992778 Vib (Bot) 12 0.227305D+01 0.356608 0.821121 Vib (Bot) 13 0.227041D+01 0.356103 0.819958 Vib (Bot) 14 0.200905D+01 0.302990 0.697661 Vib (Bot) 15 0.190635D+01 0.280203 0.645191 Vib (Bot) 16 0.167834D+01 0.224879 0.517803 Vib (Bot) 17 0.144278D+01 0.159199 0.366568 Vib (Bot) 18 0.139775D+01 0.145429 0.334862 Vib (Bot) 19 0.121706D+01 0.085313 0.196440 Vib (Bot) 20 0.109452D+01 0.039226 0.090320 Vib (Bot) 21 0.959607D+00 -0.017906 -0.041231 Vib (Bot) 22 0.447241D+00 -0.349458 -0.804658 Vib (Bot) 23 0.395958D+00 -0.402351 -0.926448 Vib (V=0) 0.123101D+16 15.090260 34.746608 Vib (V=0) 1 0.392608D+02 1.593959 3.670226 Vib (V=0) 2 0.337796D+02 1.528655 3.519858 Vib (V=0) 3 0.204225D+02 1.310108 3.016636 Vib (V=0) 4 0.169864D+02 1.230102 2.832415 Vib (V=0) 5 0.131453D+02 1.118771 2.576065 Vib (V=0) 6 0.101114D+02 1.004810 2.313660 Vib (V=0) 7 0.805326D+01 0.905972 2.086077 Vib (V=0) 8 0.783179D+01 0.893861 2.058191 Vib (V=0) 9 0.667971D+01 0.824758 1.899075 Vib (V=0) 10 0.399914D+01 0.601967 1.386079 Vib (V=0) 11 0.324465D+01 0.511168 1.177007 Vib (V=0) 12 0.282739D+01 0.451386 1.039354 Vib (V=0) 13 0.282481D+01 0.450989 1.038441 Vib (V=0) 14 0.257033D+01 0.409989 0.944035 Vib (V=0) 15 0.247083D+01 0.392843 0.904554 Vib (V=0) 16 0.225123D+01 0.352420 0.811478 Vib (V=0) 17 0.202696D+01 0.306845 0.706536 Vib (V=0) 18 0.198449D+01 0.297648 0.685360 Vib (V=0) 19 0.181577D+01 0.259060 0.596508 Vib (V=0) 20 0.170332D+01 0.231297 0.532581 Vib (V=0) 21 0.158206D+01 0.199222 0.458726 Vib (V=0) 22 0.117084D+01 0.068497 0.157720 Vib (V=0) 23 0.113779D+01 0.056064 0.129092 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.935429D+09 8.971011 20.656516 Rotational 0.392719D+08 7.594082 17.486019 pAg7Zp1 IR Spectrum 33333 11 11 1 1 11 111111 22222 66 54 4 3 22 0000009 9 7 7 66 4321111111 54332 31 07 0 1 50 9965218 1 8 3 64 390864420099763222111 99704 73 99 0 7 46 3007471 7 5 0 69 79736512721060487263065 XXXXX XX XX X X XX XXXX X X X X X XXXXXXXXXX X XXXX XXX XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X 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 pAg7Zp1 Raman Spectrum 33333 11 11 1 1 11 111111 22222 66 54 4 3 22 0000009 9 7 7 66 4321111111 54332 31 07 0 1 50 9965218 1 8 3 64 390864420099763222111 99704 73 99 0 7 46 3007471 7 5 0 69 79736512721060487263065 XXXXX XX XX X X XX XXXXXX X X X XX XXXXXXXXXXXXXXXXXXXXXXX XXXXX X X X X X XX X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002484 -0.000001338 -0.000004693 2 6 -0.000000594 -0.000006111 0.000002453 3 6 0.000002348 -0.000005119 0.000003906 4 6 0.000002284 -0.000005463 0.000006156 5 6 0.000002561 -0.000002458 0.000005462 6 7 -0.000001932 0.000004208 0.000002225 7 1 0.000003092 -0.000007957 0.000003597 8 1 -0.000001867 -0.000000367 -0.000002513 9 1 0.000001185 -0.000003476 -0.000001906 10 1 0.000003832 -0.000006254 0.000007590 11 1 0.000000639 -0.000002159 0.000006772 12 47 0.000003970 0.000000747 0.000001697 13 47 -0.000003257 0.000010810 -0.000002651 14 47 -0.000006064 0.000006363 -0.000002846 15 47 -0.000001320 -0.000001883 -0.000008331 16 47 -0.000000540 0.000004190 -0.000008001 17 47 -0.000001974 0.000007654 -0.000001145 18 47 -0.000004846 0.000008613 -0.000007773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010810 RMS 0.000004625 Leave Link 716 at Fri Jul 18 07:33:11 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003957 RMS 0.000001092 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 --- 0.00018 0.00023 0.00062 0.00139 0.00348 Eigenvalues --- 0.00465 0.00577 0.00786 0.00956 0.01582 Eigenvalues --- 0.01606 0.01787 0.02161 0.02314 0.02574 Eigenvalues --- 0.02595 0.02776 0.02899 0.03054 0.03155 Eigenvalues --- 0.03169 0.03221 0.04333 0.04404 0.04977 Eigenvalues --- 0.05613 0.06195 0.11091 0.11685 0.12427 Eigenvalues --- 0.13086 0.13459 0.16702 0.19426 0.20879 Eigenvalues --- 0.21156 0.29678 0.30000 0.36750 0.36814 Eigenvalues --- 0.36959 0.37024 0.37088 0.41472 0.41541 Eigenvalues --- 0.48201 0.49400 0.518561000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 73.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049498 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R2 2.57646 0.00000 0.00000 0.00000 0.00000 2.57646 R3 2.05029 0.00000 0.00000 0.00000 0.00000 2.05029 R4 2.66012 0.00000 0.00000 0.00000 0.00000 2.66012 R5 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R6 2.66013 0.00000 0.00000 0.00000 0.00000 2.66013 R7 2.05231 0.00000 0.00000 0.00000 0.00000 2.05230 R8 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R9 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R10 2.57655 0.00000 0.00000 -0.00001 -0.00001 2.57654 R11 2.05031 0.00000 0.00000 0.00000 0.00000 2.05030 R12 4.24939 0.00000 0.00000 0.00000 0.00000 4.24939 R13 5.08435 0.00000 0.00000 0.00004 0.00004 5.08439 R14 5.40595 0.00000 0.00000 -0.00017 -0.00017 5.40578 R15 9.51182 0.00000 0.00000 0.00021 0.00021 9.51203 R16 5.21787 0.00000 0.00000 0.00002 0.00002 5.21789 R17 5.21852 0.00000 0.00000 0.00004 0.00004 5.21856 R18 5.14448 0.00000 0.00000 0.00001 0.00001 5.14449 R19 10.17469 0.00000 0.00000 0.00009 0.00009 10.17478 R20 5.37348 0.00000 0.00000 -0.00001 -0.00001 5.37347 R21 5.03270 0.00000 0.00000 0.00003 0.00003 5.03273 A1 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A2 2.11286 0.00000 0.00000 -0.00001 -0.00001 2.11286 A3 2.03871 0.00000 0.00000 0.00001 0.00001 2.03872 A4 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A5 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A6 2.11714 0.00000 0.00000 0.00000 0.00000 2.11714 A7 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A8 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A9 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A10 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A11 2.11713 0.00000 0.00000 0.00001 0.00001 2.11714 A12 2.08978 0.00000 0.00000 -0.00001 -0.00001 2.08977 A13 2.13176 0.00000 0.00000 0.00000 0.00000 2.13176 A14 2.11285 0.00000 0.00000 0.00000 0.00000 2.11285 A15 2.03857 0.00000 0.00000 0.00000 0.00000 2.03857 A16 2.07467 0.00000 0.00000 0.00000 0.00000 2.07468 A17 2.10426 0.00000 0.00000 -0.00005 -0.00005 2.10422 A18 2.10393 0.00000 0.00000 0.00004 0.00004 2.10398 A19 2.83659 0.00000 0.00000 -0.00029 -0.00029 2.83630 A20 2.40579 0.00000 0.00000 0.00027 0.00027 2.40606 A21 1.95811 0.00000 0.00000 0.00033 0.00033 1.95844 A22 1.48345 0.00000 0.00000 -0.00006 -0.00006 1.48339 A23 2.94675 0.00000 0.00000 -0.00023 -0.00023 2.94651 A24 1.54748 0.00000 0.00000 -0.00011 -0.00011 1.54737 A25 1.62897 0.00000 0.00000 -0.00015 -0.00015 1.62883 A26 1.10892 0.00000 0.00000 0.00001 0.00001 1.10893 A27 1.24462 0.00000 0.00000 -0.00002 -0.00002 1.24459 A28 1.27996 0.00000 0.00000 -0.00005 -0.00005 1.27991 A29 1.08233 0.00000 0.00000 -0.00002 -0.00002 1.08231 D1 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D2 3.13961 0.00000 0.00000 0.00000 0.00000 3.13962 D3 -3.13874 0.00000 0.00000 0.00001 0.00001 -3.13873 D4 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D5 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00012 D6 -3.11450 0.00000 0.00000 -0.00006 -0.00006 -3.11456 D7 3.13930 0.00000 0.00000 -0.00001 -0.00001 3.13929 D8 0.02468 0.00000 0.00000 -0.00007 -0.00007 0.02461 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D10 3.13943 0.00000 0.00000 0.00000 0.00000 3.13942 D11 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D12 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D13 0.00045 0.00000 0.00000 0.00000 0.00000 0.00044 D14 3.13992 0.00000 0.00000 -0.00001 -0.00001 3.13992 D15 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D16 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D17 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D18 3.13910 0.00000 0.00000 -0.00001 -0.00001 3.13909 D19 -3.13949 0.00000 0.00000 0.00001 0.00001 -3.13949 D20 -0.00041 0.00000 0.00000 -0.00001 -0.00001 -0.00042 D21 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D22 3.11432 0.00000 0.00000 0.00006 0.00006 3.11438 D23 -3.13949 0.00000 0.00000 0.00002 0.00002 -3.13947 D24 -0.02486 0.00000 0.00000 0.00007 0.00007 -0.02479 D25 1.52072 0.00000 0.00000 -0.00054 -0.00054 1.52019 D26 -1.51745 0.00000 0.00000 -0.00031 -0.00031 -1.51776 D27 -1.43070 0.00000 0.00000 -0.00025 -0.00025 -1.43095 D28 -1.59344 0.00000 0.00000 -0.00059 -0.00059 -1.59404 D29 1.65157 0.00000 0.00000 -0.00037 -0.00037 1.65120 D30 1.73832 0.00000 0.00000 -0.00031 -0.00031 1.73801 D31 -2.65216 0.00000 0.00000 0.00031 0.00031 -2.65185 D32 -2.40310 0.00000 0.00000 0.00028 0.00028 -2.40282 D33 0.54644 0.00000 0.00000 0.00044 0.00044 0.54689 D34 0.79550 0.00000 0.00000 0.00042 0.00042 0.79593 D35 1.64732 0.00000 0.00000 -0.00006 -0.00006 1.64726 D36 1.89036 0.00000 0.00000 -0.00008 -0.00008 1.89028 D37 -1.89151 0.00000 0.00000 -0.00014 -0.00014 -1.89166 D38 -1.61569 0.00000 0.00000 -0.00010 -0.00010 -1.61578 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001843 0.001800 NO RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-2.119886D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4032 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3634 -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) 1.4031 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0851 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3635 -DE/DX = 0.0 ! ! R11 R(5,11) 1.085 -DE/DX = 0.0 ! ! R12 R(6,12) 2.2487 -DE/DX = 0.0 ! ! R13 R(12,13) 2.6905 -DE/DX = 0.0 ! ! R14 R(12,14) 2.8607 -DE/DX = 0.0 ! ! R15 R(12,15) 5.0334 -DE/DX = 0.0 ! ! R16 R(13,14) 2.7612 -DE/DX = 0.0 ! ! R17 R(14,15) 2.7615 -DE/DX = 0.0 ! ! R18 R(15,16) 2.7223 -DE/DX = 0.0 ! ! R19 R(15,17) 5.3842 -DE/DX = 0.0 ! ! R20 R(16,17) 2.8435 -DE/DX = 0.0 ! ! R21 R(17,18) 2.6632 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1323 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.0582 -DE/DX = 0.0 ! ! A3 A(6,1,8) 116.8093 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.9652 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7314 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.3033 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.9303 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.5359 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.5337 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9616 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.3026 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.7357 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1406 -DE/DX = 0.0 ! ! A14 A(4,5,11) 121.0576 -DE/DX = 0.0 ! ! A15 A(6,5,11) 116.8017 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.8699 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.5653 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.5465 -DE/DX = 0.0 ! ! A19 A(6,12,13) 162.5247 -DE/DX = 0.0 ! ! A20 A(6,12,14) 137.8416 -DE/DX = 0.0 ! ! A21 A(6,12,15) 112.1917 -DE/DX = 0.0 ! ! A22 A(13,12,15) 84.9954 -DE/DX = 0.0 ! ! A23 A(13,14,15) 168.8361 -DE/DX = 0.0 ! ! A24 A(12,15,16) 88.664 -DE/DX = 0.0 ! ! A25 A(12,15,17) 93.3334 -DE/DX = 0.0 ! ! A26 A(14,15,16) 63.5362 -DE/DX = 0.0 ! ! A27 A(14,15,17) 71.3113 -DE/DX = 0.0 ! ! A28 A(15,17,18) 73.3364 -DE/DX = 0.0 ! ! A29 A(16,17,18) 62.0128 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0196 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8866 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8363 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0307 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.007 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -178.4477 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.8687 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) 1.414 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0354 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 179.8758 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9002 -DE/DX = 0.0 ! ! D12 D(9,2,3,7) 0.011 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0255 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 179.9043 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) -179.8857 -DE/DX = 0.0 ! ! D16 D(7,3,4,10) -0.0069 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0011 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 179.8574 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -179.8796 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0234 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0175 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 178.4374 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -179.8796 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -1.4246 -DE/DX = 0.0 ! ! D25 D(1,6,12,13) 87.1311 -DE/DX = 0.0 ! ! D26 D(1,6,12,14) -86.9436 -DE/DX = 0.0 ! ! D27 D(1,6,12,15) -81.9731 -DE/DX = 0.0 ! ! D28 D(5,6,12,13) -91.2975 -DE/DX = 0.0 ! ! D29 D(5,6,12,14) 94.6278 -DE/DX = 0.0 ! ! D30 D(5,6,12,15) 99.5983 -DE/DX = 0.0 ! ! D31 D(6,12,15,16) -151.9577 -DE/DX = 0.0 ! ! D32 D(6,12,15,17) -137.6875 -DE/DX = 0.0 ! ! D33 D(13,12,15,16) 31.3088 -DE/DX = 0.0 ! ! D34 D(13,12,15,17) 45.579 -DE/DX = 0.0 ! ! D35 D(13,14,15,16) 94.3847 -DE/DX = 0.0 ! ! D36 D(13,14,15,17) 108.3095 -DE/DX = 0.0 ! ! D37 D(12,15,17,18) -108.3757 -DE/DX = 0.0 ! ! 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INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 1 hours 55 minutes 37.6 seconds. File lengths (MBytes): RWF= 191 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 03 at Fri Jul 18 07:33:33 2008.